diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml
new file mode 100644
index 0000000000..827306c9aa
--- /dev/null
+++ b/.github/workflows/codeql-analysis.yml
@@ -0,0 +1,47 @@
+# GitHub action to run static code analysis on C++ and Python code
+name: "CodeQL Code Analysis"
+
+on:
+  push:
+    branches: [master]
+
+jobs:
+  analyze:
+    name: Analyze
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+
+    strategy:
+      fail-fast: false
+      matrix:
+        language: ['cpp', 'python']
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+      with:
+        fetch-depth: 2
+
+    - name: Setup Python
+      uses: actions/setup-python@v2
+      with:
+        python-version: '3.x'
+
+    - name: Initialize CodeQL
+      uses: github/codeql-action/init@v1
+      with:
+        languages: ${{ matrix.language }}
+
+    - name: Create Build Environment
+      run: cmake -E make_directory ${{github.workspace}}/build
+
+    - name: Building LAMMPS via CMake
+      if: ${{ matrix.language == 'cpp' }}
+      shell: bash
+      working-directory: ${{github.workspace}}/build
+      run: |
+        cmake -C $GITHUB_WORKSPACE/cmake/presets/most.cmake $GITHUB_WORKSPACE/cmake
+        cmake --build . --parallel 2
+
+    - name: Perform CodeQL Analysis
+      uses: github/codeql-action/analyze@v1
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
new file mode 100644
index 0000000000..a65db7636b
--- /dev/null
+++ b/.github/workflows/unittest-macos.yml
@@ -0,0 +1,34 @@
+# GitHub action to build LAMMPS on MacOS and run unit tests
+name: "Unittest for MacOS"
+
+on:
+  push:
+    branches: [master]
+
+jobs:
+  build:
+    name: MacOS Unit Test
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: macos-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v2
+      with:
+        fetch-depth: 2
+
+    - name: Create Build Environment
+      run: cmake -E make_directory ${{github.workspace}}/build
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      working-directory: ${{github.workspace}}/build
+      run: |
+        cmake -C $GITHUB_WORKSPACE/cmake/presets/most.cmake $GITHUB_WORKSPACE/cmake \
+              -DENABLE_TESTING=ON -DBUILD_SHARED_LIBS=ON -DLAMMPS_EXCEPTIONS=ON
+        cmake --build . --parallel 2
+
+    - name: Run Tests
+      working-directory: ${{github.workspace}}/build
+      shell: bash
+      run: ctest -V
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c29fba5957..f67699c54d 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -107,13 +107,15 @@ option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
 set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
   GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE PERI POEMS
   QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
-  USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS
-  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
-  USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
-  USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION
-  USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY
-  USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
-set(SUFFIX_PACKAGES CORESHELL USER-OMP KOKKOS OPT USER-INTEL GPU)
+  USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK
+  USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+  USER-LB USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF
+  USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB
+  USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH
+  USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF)
+
+set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT USER-INTEL USER-OMP)
+
 foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
   option(PKG_${PKG} "Build ${PKG} Package" OFF)
 endforeach()
@@ -154,8 +156,7 @@ if(BUILD_MPI)
     endif()
   endif()
 else()
-  enable_language(C)
-  file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
+  file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.cpp)
   add_library(mpi_stubs STATIC ${MPI_SOURCES})
   set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE})
   target_include_directories(mpi_stubs PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
@@ -650,7 +651,7 @@ install(
 if(BUILD_SHARED_LIBS)
   if(CMAKE_VERSION VERSION_LESS 3.12)
     # adjust so we find Python 3 versions before Python 2 on old systems with old CMake
-    set(Python_ADDITIONAL_VERSIONS 3.8 3.7 3.6 3.5)
+    set(Python_ADDITIONAL_VERSIONS 3.9 3.8 3.7 3.6 3.5)
     find_package(PythonInterp) # Deprecated since version 3.12
     if(PYTHONINTERP_FOUND)
         set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
@@ -660,10 +661,10 @@ if(BUILD_SHARED_LIBS)
   endif()
   if (Python_EXECUTABLE)
     add_custom_target(
-      install-python
-      ${Python_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
+      install-python ${CMAKE_COMMAND} -E remove_directory build
+      COMMAND ${Python_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
       -p ${LAMMPS_PYTHON_DIR}/lammps
-      -l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX}
+      -l ${CMAKE_BINARY_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX}
       WORKING_DIRECTORY  ${LAMMPS_PYTHON_DIR}
       COMMENT "Installing LAMMPS Python module")
   else()
@@ -776,9 +777,7 @@ if(PKG_GPU)
   message(STATUS "<<< GPU package settings >>>
 -- GPU API:          ${GPU_API}")
   if(GPU_API STREQUAL "CUDA")
-    message(STATUS "GPU architecture: ${GPU_ARCH}")
-  elseif(GPU_API STREQUAL "OPENCL")
-    message(STATUS "OpenCL tuning:    ${OCL_TUNE}")
+    message(STATUS "GPU default architecture: ${GPU_ARCH}")
   elseif(GPU_API STREQUAL "HIP")
     message(STATUS "HIP platform:     ${HIP_PLATFORM}")
     message(STATUS "HIP architecture: ${HIP_ARCH}")
diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
index 189c32e301..5a42244b9e 100644
--- a/cmake/Modules/Documentation.cmake
+++ b/cmake/Modules/Documentation.cmake
@@ -50,9 +50,9 @@ if(BUILD_DOC)
     OUTPUT ${DOC_BUILD_DIR}/requirements.txt
     DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE}
     COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt
-    COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade pip
-    COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
-    COMMAND ${DOCENV_BINARY_DIR}/pip install --use-feature=2020-resolver -r ${DOC_BUILD_DIR}/requirements.txt --upgrade
+    COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip
+    COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
+    COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade
   )
 
   # download mathjax distribution and unpack to folder "mathjax"
diff --git a/cmake/Modules/GTest.cmake b/cmake/Modules/GTest.cmake
index 060a7e42f9..0c62291d5e 100644
--- a/cmake/Modules/GTest.cmake
+++ b/cmake/Modules/GTest.cmake
@@ -20,10 +20,10 @@ ExternalProject_Add(googletest
                                     -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
                                     -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
                                     -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
-                    BUILD_BYPRODUCTS <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a
-                                     <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a
-                                     <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a
-                                     <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a
+                    BUILD_BYPRODUCTS <BINARY_DIR>/lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
+                                     <BINARY_DIR>/lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
+                                     <BINARY_DIR>/lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
+                                     <BINARY_DIR>/lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
                     LOG_DOWNLOAD ON
                     LOG_CONFIGURE ON
                     LOG_BUILD ON
@@ -39,10 +39,10 @@ file(MAKE_DIRECTORY ${GTEST_INCLUDE_DIR})
 file(MAKE_DIRECTORY ${GMOCK_INCLUDE_DIR})
 
 ExternalProject_Get_Property(googletest BINARY_DIR)
-set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a)
-set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a)
-set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a)
-set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a)
+set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
+set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
+set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
+set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
 
 # Prevent GoogleTest from overriding our compiler/linker options
 # when building with Visual Studio
diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake
new file mode 100644
index 0000000000..5ab121f841
--- /dev/null
+++ b/cmake/Modules/OpenCLLoader.cmake
@@ -0,0 +1,48 @@
+message(STATUS "Downloading and building OpenCL loader library")
+
+include(ExternalProject)
+set(OPENCL_LOADER_URL "https://download.lammps.org/thirdparty/opencl-loader-2020.12.18.tar.gz" CACHE STRING "URL for OpenCL loader tarball")
+mark_as_advanced(OPENCL_LOADER_URL)
+ExternalProject_Add(opencl_loader
+                    URL ${OPENCL_LOADER_URL}
+                    URL_MD5         011cdcbd41030be94f3fced6d763a52a
+                    SOURCE_DIR      "${CMAKE_BINARY_DIR}/opencl_loader-src"
+                    BINARY_DIR      "${CMAKE_BINARY_DIR}/opencl_loader-build"
+                    CMAKE_ARGS      ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_OPENCL_LOADER_OPTS}
+                                    -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
+                                    -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
+                                    -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                                    -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
+                                    -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
+                    BUILD_BYPRODUCTS <BINARY_DIR>/libOpenCL${CMAKE_STATIC_LIBRARY_SUFFIX}
+                    LOG_DOWNLOAD ON
+                    LOG_CONFIGURE ON
+                    LOG_BUILD ON
+                    INSTALL_COMMAND ""
+                    TEST_COMMAND    "")
+
+ExternalProject_Get_Property(opencl_loader SOURCE_DIR)
+set(OPENCL_LOADER_INCLUDE_DIR ${SOURCE_DIR}/inc)
+
+# workaround for CMake 3.10 on ubuntu 18.04
+file(MAKE_DIRECTORY ${OPENCL_LOADER_INCLUDE_DIR})
+
+ExternalProject_Get_Property(opencl_loader BINARY_DIR)
+set(OPENCL_LOADER_LIBRARY_PATH "${BINARY_DIR}/libOpenCL${CMAKE_STATIC_LIBRARY_SUFFIX}")
+
+find_package(Threads QUIET)
+if(NOT WIN32)
+  set(OPENCL_LOADER_DEP_LIBS "Threads::Threads;${CMAKE_DL_LIBS}")
+else()
+  set(OPENCL_LOADER_DEP_LIBS "cfgmgr32;runtimeobject")
+endif()
+
+add_library(OpenCL::OpenCL UNKNOWN IMPORTED)
+add_dependencies(OpenCL::OpenCL opencl_loader)
+
+set_target_properties(OpenCL::OpenCL PROPERTIES
+  IMPORTED_LOCATION ${OPENCL_LOADER_LIBRARY_PATH}
+  INTERFACE_INCLUDE_DIRECTORIES ${OPENCL_LOADER_INCLUDE_DIR}
+  INTERFACE_LINK_LIBRARIES "${OPENCL_LOADER_DEP_LIBS}")
+
+
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index bc66ef04d2..043d41e0ef 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -1,7 +1,9 @@
 set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
 set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
                 ${GPU_SOURCES_DIR}/fix_gpu.h
-                ${GPU_SOURCES_DIR}/fix_gpu.cpp)
+                ${GPU_SOURCES_DIR}/fix_gpu.cpp
+                ${GPU_SOURCES_DIR}/fix_nh_gpu.h
+                ${GPU_SOURCES_DIR}/fix_nh_gpu.cpp)
 target_compile_definitions(lammps PRIVATE -DLMP_GPU)
 
 set(GPU_API "opencl" CACHE STRING "API used by GPU package")
@@ -36,6 +38,9 @@ if(GPU_API STREQUAL "CUDA")
   option(CUDPP_OPT "Enable CUDPP_OPT" ON)
   option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
   if(CUDA_MPS_SUPPORT)
+    if(CUDPP_OPT)
+      message(FATAL_ERROR "Must use -DCUDPP_OPT=OFF with -DGPU_CUDA_MPS_SUPPORT=ON")
+    endif()
     set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
   endif()
 
@@ -98,6 +103,10 @@ if(GPU_API STREQUAL "CUDA")
   if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
     string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
   endif()
+  # Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
+  if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
+    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
+  endif()
   if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
     message(WARNING "Unsupported CUDA version. Use at your own risk.")
   endif()
@@ -136,27 +145,13 @@ if(GPU_API STREQUAL "CUDA")
   target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
 
 elseif(GPU_API STREQUAL "OPENCL")
-  if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
-    # download and unpack support binaries for compilation of windows binaries.
-    set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty")
-    file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"
-            EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)
-    execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    add_library(OpenCL::OpenCL UNKNOWN IMPORTED)
-    if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86")
-      set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll")
-    elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64")
-      set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll")
-    endif()
-    set_target_properties(OpenCL::OpenCL PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include")
+  option(USE_STATIC_OPENCL_LOADER "Download and include a static OpenCL ICD loader" ON)
+  mark_as_advanced(USE_STATIC_OPENCL_LOADER)
+  if (USE_STATIC_OPENCL_LOADER)
+    include(OpenCLLoader)
   else()
     find_package(OpenCL REQUIRED)
   endif()
-  set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
-  set(OCL_TUNE_VALUES intel fermi kepler cypress generic)
-  set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES})
-  validate_option(OCL_TUNE OCL_TUNE_VALUES)
-  string(TOUPPER ${OCL_TUNE} OCL_TUNE)
 
   include(OpenCLUtils)
   set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
@@ -200,7 +195,7 @@ elseif(GPU_API STREQUAL "OPENCL")
   add_library(gpu STATIC ${GPU_LIB_SOURCES})
   target_link_libraries(gpu PRIVATE OpenCL::OpenCL)
   target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu)
-  target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
+  target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT)
   target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
 
   target_link_libraries(lammps PRIVATE gpu)
@@ -208,6 +203,7 @@ elseif(GPU_API STREQUAL "OPENCL")
   add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
   target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
   target_link_libraries(ocl_get_devices PRIVATE OpenCL::OpenCL)
+  add_dependencies(ocl_get_devices OpenCL::OpenCL)
 elseif(GPU_API STREQUAL "HIP")
   if(NOT DEFINED HIP_PATH)
       if(NOT DEFINED ENV{HIP_PATH})
@@ -390,13 +386,10 @@ elseif(GPU_API STREQUAL "HIP")
   target_link_libraries(lammps PRIVATE gpu)
 endif()
 
-# GPU package
-FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
-
 set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
-
-# detects styles which have GPU version
+# detect styles which have a GPU version
 RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
+RegisterFixStyle(${GPU_SOURCES_DIR}/fix_gpu.h)
 
 get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
 
diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 83a96d02b8..5482d3071c 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -69,14 +69,14 @@ if(DOWNLOAD_KIM)
     BUILD_RPATH "${_rpath_prefix}/kim_build-prefix/lib"
     )
 else()
-  if(KIM-API_FOUND AND KIM_API_VERSION VERSION_GREATER_EQUAL 2.2.0)
+  if(KIM-API_FOUND AND KIM-API_VERSION VERSION_GREATER_EQUAL 2.2.0)
     # For kim-api >= 2.2.0
-    find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED)
+    find_package(KIM-API 2.2.0 CONFIG REQUIRED)
     target_link_libraries(lammps PRIVATE KIM-API::kim-api)
   else()
     # For kim-api 2.1.3 (consistent with previous version of this file)
     find_package(PkgConfig REQUIRED)
-    pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=KIM-API_MIN_VERSION)
+    pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})
     target_link_libraries(lammps PRIVATE PkgConfig::KIM-API)
   endif()
 endif()
diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake
index fb62763828..6ff4e322aa 100644
--- a/cmake/Modules/Packages/MESSAGE.cmake
+++ b/cmake/Modules/Packages/MESSAGE.cmake
@@ -2,9 +2,8 @@ if(LAMMPS_SIZES STREQUAL BIGBIG)
   message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG")
 endif()
 option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
-file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
-    ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
-    ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
+file(GLOB_RECURSE cslib_SOURCES
+        ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
 
 add_library(cslib STATIC ${cslib_SOURCES})
 target_compile_definitions(cslib PRIVATE -DLAMMPS_${LAMMPS_SIZES})
diff --git a/cmake/Modules/Packages/MLIAP.cmake b/cmake/Modules/Packages/MLIAP.cmake
index d3f601a1e1..81bb10cb8f 100644
--- a/cmake/Modules/Packages/MLIAP.cmake
+++ b/cmake/Modules/Packages/MLIAP.cmake
@@ -1,7 +1,7 @@
 # if PYTHON package is included we may also include Python support in MLIAP
 set(MLIAP_ENABLE_PYTHON_DEFAULT OFF)
 if(PKG_PYTHON)
-  find_package(Cythonize)
+  find_package(Cythonize QUIET)
   if(Cythonize_FOUND)
     set(MLIAP_ENABLE_PYTHON_DEFAULT ON)
   endif()
@@ -14,6 +14,15 @@ if(MLIAP_ENABLE_PYTHON)
   if(NOT PKG_PYTHON)
     message(FATAL_ERROR "Must enable PYTHON package for including Python support in MLIAP")
   endif()
+  if(CMAKE_VERSION VERSION_LESS 3.12)
+    if(PYTHONLIBS_VERSION_STRING VERSION_LESS 3.6)
+      message(FATAL_ERROR "Python support in MLIAP requires Python 3.6 or later")
+    endif()
+  else()
+    if(Python_VERSION VERSION_LESS 3.6)
+      message(FATAL_ERROR "Python support in MLIAP requires Python 3.6 or later")
+    endif()
+  endif()
 
   set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython)
   set(MLIAP_CYTHON_SRC ${LAMMPS_SOURCE_DIR}/MLIAP/mliap_model_python_couple.pyx)
diff --git a/cmake/Modules/YAML.cmake b/cmake/Modules/YAML.cmake
index a080b566be..f2ba34e1b6 100644
--- a/cmake/Modules/YAML.cmake
+++ b/cmake/Modules/YAML.cmake
@@ -12,7 +12,7 @@ ExternalProject_Add(libyaml
                                       CXX=${CMAKE_CXX_COMPILER}
                                       CC=${CMAKE_C_COMPILER}
                                       --prefix=<INSTALL_DIR> --disable-shared
-                    BUILD_BYPRODUCTS  <INSTALL_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a
+                    BUILD_BYPRODUCTS  <INSTALL_DIR>/lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX}
                     TEST_COMMAND      "")
 
 ExternalProject_Get_Property(libyaml INSTALL_DIR)
@@ -23,7 +23,7 @@ set(YAML_LIBRARY_DIR ${INSTALL_DIR}/lib)
 file(MAKE_DIRECTORY ${YAML_INCLUDE_DIR})
 file(MAKE_DIRECTORY ${YAML_LIBRARY_DIR})
 
-set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a)
+set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX})
 
 add_library(Yaml::Yaml UNKNOWN IMPORTED)
 set_target_properties(Yaml::Yaml PROPERTIES
diff --git a/doc/Makefile b/doc/Makefile
index 041c7a372a..7deaaf2a2e 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -47,6 +47,8 @@ HAS_PDFLATEX = YES
 endif
 endif
 
+# override settings for PIP commands
+# PIP_OPTIONS = --cert /etc/pki/ca-trust/extracted/openssl/ca-bundle.trust.crt --proxy http://proxy.mydomain.org
 
 #SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') $(shell test -f $(BUILDDIR)/doxygen/xml/run.stamp && printf -- "-E")
 
@@ -94,7 +96,7 @@ $(SPHINXCONFIG)/conf.py: $(SPHINXCONFIG)/conf.py.in
 	    -e 's,@LAMMPS_PYTHON_DIR@,$(BUILDDIR)/../python,g' \
 	    -e 's,@LAMMPS_DOC_DIR@,$(BUILDDIR),g' $< > $@
 
-html: xmlgen $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
+html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@(\
@@ -118,7 +120,7 @@ html: xmlgen $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@rm -rf html/PDF/.[sg]*
 	@echo "Build finished. The HTML pages are in doc/html."
 
-spelling: xmlgen $(VENV) $(SPHINXCONFIG)/false_positives.txt
+spelling: xmlgen $(SPHINXCONFIG)/conf.py $(VENV) $(SPHINXCONFIG)/false_positives.txt
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@(\
 		. $(VENV)/bin/activate ; env PYTHONWARNINGS= \
@@ -228,13 +230,13 @@ $(VENV):
 	@( \
 		$(VIRTUALENV) -p $(PYTHON) $(VENV); \
 		. $(VENV)/bin/activate; \
-		pip install --upgrade pip; \
-		pip install -r $(BUILDDIR)/utils/requirements.txt; \
+		pip $(PIP_OPTIONS) install --upgrade pip; \
+		pip $(PIP_OPTIONS) install -r $(BUILDDIR)/utils/requirements.txt; \
 		deactivate;\
 	)
 
 $(MATHJAX):
-	@git clone --depth 1 https://github.com/mathjax/MathJax.git $@
+	@git clone --depth 1 git://github.com/mathjax/MathJax.git $@
 
 $(TXT2RST) $(ANCHORCHECK): $(VENV)
 	@( \
diff --git a/doc/doxygen/Doxyfile.in b/doc/doxygen/Doxyfile.in
index f8a5bc6cdb..49a271355f 100644
--- a/doc/doxygen/Doxyfile.in
+++ b/doc/doxygen/Doxyfile.in
@@ -424,6 +424,8 @@ INPUT                  = @LAMMPS_SOURCE_DIR@/utils.cpp                 \
                          @LAMMPS_SOURCE_DIR@/input.h                   \
                          @LAMMPS_SOURCE_DIR@/tokenizer.cpp             \
                          @LAMMPS_SOURCE_DIR@/tokenizer.h               \
+                         @LAMMPS_SOURCE_DIR@/arg_info.cpp              \
+                         @LAMMPS_SOURCE_DIR@/arg_info.h                \
                          @LAMMPS_SOURCE_DIR@/text_file_reader.cpp      \
                          @LAMMPS_SOURCE_DIR@/text_file_reader.h        \
                          @LAMMPS_SOURCE_DIR@/potential_file_reader.cpp \
diff --git a/doc/lammps.1 b/doc/lammps.1
index 299f8538b0..9351ba5636 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "24 December 2020" "2020-12-24"
+.TH LAMMPS "10 February 2021" "2021-02-10"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst
index cb6bd9f6aa..c7baa21e62 100644
--- a/doc/src/Build_basics.rst
+++ b/doc/src/Build_basics.rst
@@ -95,7 +95,7 @@ standard. A more detailed discussion of that is below.
 
       .. note::
 
-         The file ``src/STUBS/mpi.c`` provides a CPU timer function
+         The file ``src/STUBS/mpi.cpp`` provides a CPU timer function
          called ``MPI_Wtime()`` that calls ``gettimeofday()``.  If your
          operating system does not support ``gettimeofday()``, you will
          need to insert code to call another timer.  Note that the
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 0c048c53ff..9180933007 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -120,8 +120,6 @@ CMake build
    -D GPU_API=value             # value = opencl (default) or cuda or hip
    -D GPU_PREC=value            # precision setting
                                 # value = double or mixed (default) or single
-   -D OCL_TUNE=value            # hardware choice for GPU_API=opencl
-                                # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA)
    -D GPU_ARCH=value            # primary GPU hardware choice for GPU_API=cuda
                                 # value = sm_XX, see below
                                 # default is sm_50
@@ -131,10 +129,12 @@ CMake build
    -D HIP_USE_DEVICE_SORT=value # enables GPU sorting
                                 # value = yes (default) or no
    -D CUDPP_OPT=value           # optimization setting for GPU_API=cuda
-                                # enables CUDA Performance Primitives Optimizations
+                                # enables CUDA Performance Primitives Optimizations, must be "no" for CUDA_MPS_SUPPORT=yes
                                 # value = yes (default) or no
    -D CUDA_MPS_SUPPORT=value    # enables some tweaks required to run with active nvidia-cuda-mps daemon
                                 # value = yes or no (default)
+   -D USE_STATIC_OPENCL_LOADER=value  # downloads/includes OpenCL ICD loader library, no local OpenCL headers/libs needed
+                                      # value = yes (default) or no
 
 :code:`GPU_ARCH` settings for different GPU hardware is as follows:
 
@@ -161,6 +161,12 @@ When building with CMake, you **must NOT** build the GPU library in ``lib/gpu``
 using the traditional build procedure. CMake will detect files generated by that
 process and will terminate with an error and a suggestion for how to remove them.
 
+If you are compiling for OpenCL, the default setting is to download, build, and
+link with a static OpenCL ICD loader library and standard OpenCL headers.  This
+way no local OpenCL development headers or library needs to be present and only
+OpenCL compatible drivers need to be installed to use OpenCL.  If this is not
+desired, you can set :code:`USE_STATIC_OPENCL_LOADER` to :code:`no`.
+
 If you are compiling with HIP, note that before running CMake you will have to
 set appropriate environment variables. Some variables such as
 :code:`HCC_AMDGPU_TARGET` or :code:`CUDA_PATH` are necessary for :code:`hipcc`
@@ -219,11 +225,19 @@ Makefile if desired:
 * ``CUDA_PRECISION`` = precision (double, mixed, single)
 * ``EXTRAMAKE`` = which Makefile.lammps.\* file to copy to Makefile.lammps
 
-The file Makefile.linux_multi is set up to include support for multiple
+The file Makefile.cuda is set up to include support for multiple
 GPU architectures as supported by the CUDA toolkit in use. This is done
 through using the "--gencode " flag, which can be used multiple times and
 thus support all GPU architectures supported by your CUDA compiler.
 
+To include CUDA performance primitives set the Makefile variable
+``CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini``.
+
+To support the CUDA multiprocessor server you can set the define
+``-DCUDA_PROXY``.  Please note that in this case you should **not** use
+the CUDA performance primitives and thus set the variable ``CUDPP_OPT``
+to empty.
+
 If the library build is successful, 3 files should be created:
 ``lib/gpu/libgpu.a``\ , ``lib/gpu/nvc_get_devices``\ , and
 ``lib/gpu/Makefile.lammps``\ .  The latter has settings that enable LAMMPS
@@ -250,18 +264,18 @@ To build with this package, the KIM library with API v2 must be downloaded
 and built on your system. It must include the KIM models that you want to
 use with LAMMPS.
 
-If you would like to use the :doc:`kim_query <kim_commands>`
+If you would like to use the :doc:`kim query <kim_commands>`
 command, you also need to have libcurl installed with the matching
 development headers and the curl-config tool.
 
-If you would like to use the :doc:`kim_property <kim_commands>`
+If you would like to use the :doc:`kim property <kim_commands>`
 command, you need to build LAMMPS with the PYTHON package installed
 and linked to Python 3.6 or later. See the :ref:`PYTHON package build info <python>`
 for more details on this. After successfully building LAMMPS with Python, you
-also need to install the kim-property Python package, which can be easily done using
-*pip* as ``pip install kim-property``, or from the *conda-forge* channel as
-``conda install kim-property`` if LAMMPS is built in Conda. More detailed
-information is available at:
+also need to install the ``kim-property`` Python package, which can be easily
+done using *pip* as ``pip install kim-property``, or from the *conda-forge*
+channel as ``conda install kim-property`` if LAMMPS is built in Conda. More
+detailed information is available at:
 `kim-property installation <https://github.com/openkim/kim-property#installing-kim-property>`_.
 
 In addition to installing the KIM API, it is also necessary to install the
@@ -301,7 +315,7 @@ minutes to hours) to build.  Of course you only need to do that once.)
 
       You can download and build the KIM library manually if you prefer;
       follow the instructions in ``lib/kim/README``.  You can also do
-      this in one step from the lammps/src dir, using a command like
+      this in one step from the lammps/src directory, using a command like
       these, which simply invoke the ``lib/kim/Install.py`` script with
       the specified args.
 
@@ -321,7 +335,7 @@ minutes to hours) to build.  Of course you only need to do that once.)
 
       .. code-block:: make
 
-         LMP_INC =       -DLMP_NO_SSL_CHECK
+         LMP_INC = -DLMP_NO_SSL_CHECK
 
 Debugging OpenKIM web queries in LAMMPS
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -369,10 +383,11 @@ Enabling the extra unit tests have some requirements,
   Conda. More detailed information is available at:
   `kim-property installation <https://github.com/openkim/kim-property#installing-kim-property>`_.
 * It is also necessary to install
-  ``EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000``, and
-  ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`` KIM models.
+  ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``,
+  ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and
+  ``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models.
   See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_
-  to learn how to install a pre-build binary of the OpenKIM Repository of
+  to learn how to install a pre-built binary of the OpenKIM Repository of
   Models or see
   `Installing KIM Models <https://openkim.org/doc/usage/obtaining-models/#installing_models>`_
   to learn how to install the specific KIM models.
diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst
index 3d66371304..5255620231 100644
--- a/doc/src/Build_link.rst
+++ b/doc/src/Build_link.rst
@@ -20,16 +20,8 @@ the suffix ``.so.0`` (or some other number).
 .. note::
 
    Care should be taken to use the same MPI library for the calling code
-   and the LAMMPS library.  The ``library.h`` file includes ``mpi.h``
-   and uses definitions from it so those need to be available and
-   consistent.  When LAMMPS is compiled with the included STUBS MPI
-   library, then its ``mpi.h`` file needs to be included.  While it is
-   technically possible to use a full MPI library in the calling code
-   and link to a serial LAMMPS library compiled with MPI STUBS, it is
-   recommended to use the *same* MPI library for both, and then use
-   ``MPI_Comm_split()`` in the calling code to pass a suitable
-   communicator with a subset of MPI ranks to the function creating the
-   LAMMPS instance.
+   and the LAMMPS library unless LAMMPS is to be compiled without (real)
+   MPI support using the include STUBS MPI library.
 
 Link with LAMMPS as a static library
 ------------------------------------
@@ -110,7 +102,7 @@ executable, that are also required to link the LAMMPS executable.
 
       .. code-block:: bash
 
-         gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c
+         gcc -c -O -I${HOME}/lammps/src -caller.c
          g++ -o caller caller.o -L${HOME}/lammps/lib/poems \
                       -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src \
                       -llammps_serial -lpoems -lmpi_stubs
@@ -174,7 +166,7 @@ the POEMS package installed becomes:
 
       .. code-block:: bash
 
-         gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c
+         gcc -c -O -I${HOME}/lammps/src -caller.c
          g++ -o caller caller.o -L${HOME}/lammps/src -llammps_serial
 
 Locating liblammps.so at runtime
diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst
index 59e4e3235b..3bf0337b31 100644
--- a/doc/src/Build_manual.rst
+++ b/doc/src/Build_manual.rst
@@ -74,7 +74,11 @@ For the documentation build a python virtual environment is set up in
 the folder ``doc/docenv`` and various python packages are installed into
 that virtual environment via the ``pip`` tool.  For rendering embedded
 LaTeX code also the `MathJax <https://www.mathjax.org/>`_ JavaScript
-engine needs to be downloaded.
+engine needs to be downloaded.  If you need to pass additional options
+to the pip commands to work (e.g. to use a web proxy or to point to
+additional SSL certificates) you can set them via the ``PIP_OPTIONS``
+environment variable or uncomment and edit the ``PIP_OPTIONS`` setting
+at beginning of the makefile.
 
 The actual translation is then done via ``make`` commands in the doc
 folder.  The following ``make`` commands are available:
@@ -108,7 +112,10 @@ installation of the HTML manual pages into the "install" step when
 installing LAMMPS after the CMake build via ``cmake --build . --target
 install``.  The documentation build is included in the default build
 target, but can also be requested independently with
-``cmake --build . --target doc``.
+``cmake --build . --target doc``.  If you need to pass additional options
+to the pip commands to work (e.g. to use a web proxy or to point to
+additional SSL certificates) you can set them via the ``PIP_OPTIONS``
+environment variable.
 
 .. code-block:: bash
 
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index a38bd5f0db..132425948e 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -60,11 +60,7 @@ An alphabetic list of all general LAMMPS commands.
    * :doc:`include <include>`
    * :doc:`info <info>`
    * :doc:`jump <jump>`
-   * :doc:`kim_init <kim_commands>`
-   * :doc:`kim_interactions <kim_commands>`
-   * :doc:`kim_param <kim_commands>`
-   * :doc:`kim_property <kim_commands>`
-   * :doc:`kim_query <kim_commands>`
+   * :doc:`kim <kim_commands>`
    * :doc:`kspace_modify <kspace_modify>`
    * :doc:`kspace_style <kspace_style>`
    * :doc:`label <label>`
diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index 26dcc1101c..4793568288 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -114,7 +114,7 @@ OPT.
    * :doc:`nph/eff <fix_nh_eff>`
    * :doc:`nph/sphere (o) <fix_nph_sphere>`
    * :doc:`nphug <fix_nphug>`
-   * :doc:`npt (iko) <fix_nh>`
+   * :doc:`npt (giko) <fix_nh>`
    * :doc:`npt/asphere (o) <fix_npt_asphere>`
    * :doc:`npt/body <fix_npt_body>`
    * :doc:`npt/cauchy <fix_npt_cauchy>`
@@ -122,8 +122,8 @@ OPT.
    * :doc:`npt/sphere (o) <fix_npt_sphere>`
    * :doc:`npt/uef <fix_nh_uef>`
    * :doc:`numdiff <fix_numdiff>`
-   * :doc:`nve (iko) <fix_nve>`
-   * :doc:`nve/asphere (i) <fix_nve_asphere>`
+   * :doc:`nve (giko) <fix_nve>`
+   * :doc:`nve/asphere (gi) <fix_nve_asphere>`
    * :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>`
    * :doc:`nve/awpmd <fix_nve_awpmd>`
    * :doc:`nve/body <fix_nve_body>`
@@ -138,7 +138,7 @@ OPT.
    * :doc:`nve/spin <fix_nve_spin>`
    * :doc:`nve/tri <fix_nve_tri>`
    * :doc:`nvk <fix_nvk>`
-   * :doc:`nvt (iko) <fix_nh>`
+   * :doc:`nvt (giko) <fix_nh>`
    * :doc:`nvt/asphere (o) <fix_nvt_asphere>`
    * :doc:`nvt/body <fix_nvt_body>`
    * :doc:`nvt/eff <fix_nh_eff>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 3907a625e5..da403aa87e 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -122,7 +122,7 @@ OPT.
    * :doc:`lebedeva/z <pair_lebedeva_z>`
    * :doc:`lennard/mdf <pair_mdf>`
    * :doc:`line/lj <pair_line_lj>`
-   * :doc:`lj/charmm/coul/charmm (iko) <pair_charmm>`
+   * :doc:`lj/charmm/coul/charmm (giko) <pair_charmm>`
    * :doc:`lj/charmm/coul/charmm/implicit (ko) <pair_charmm>`
    * :doc:`lj/charmm/coul/long (gikot) <pair_charmm>`
    * :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>`
diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst
index 87ef97ea7b..ab2e3826f2 100644
--- a/doc/src/Developer_notes.rst
+++ b/doc/src/Developer_notes.rst
@@ -1,11 +1,133 @@
-Notes for Developers and Code Maintainers
+Notes for developers and code maintainers
 -----------------------------------------
 
-This section documents how a few large sections of code with LAMMPS
-work at a conceptual level.  Comments on code in source files
+This section documents how some of the code functionality within
+LAMMPS works at a conceptual level.  Comments on code in source files
 typically document what a variable stores, what a small section of
-code does, or what a function does or its input/outputs.  The topics
-on this page are intended to document code at a higher level.
+code does, or what a function does and its input/outputs.  The topics
+on this page are intended to document code functionality at a higher level.
+
+Fix contributions to instantaneous energy, virial, and cumulative energy
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Fixes can calculate contributions to the instantaneous energy and/or
+virial of the system, both in a global and peratom sense.  Fixes that
+perform thermostatting or barostatting can calculate the cumulative
+energy they add to or subtract from the system, which is accessed by
+the *ecouple* and *econserve* thermodynamic keywords.  This subsection
+explains how both work and what flags to set in a new fix to enable
+this functionality.
+
+Let's start with thermostatting and barostatting fixes.  Examples are
+the :doc:`fix langevin <fix_langevin>` and :doc:`fix npt <fix_nh>`
+commands.  Here is what the fix needs to do:
+
+* Set the variable *ecouple_flag* = 1 in the constructor.  Also set
+  *scalar_flag* = 1, *extscalar* = 1, and *global_freq* to a timestep
+  increment which matches how often the fix is invoked.
+* Implement a compute_scalar() method that returns the cumulative
+  energy added or subtracted by the fix, e.g. by rescaling the
+  velocity of atoms.  The sign convention is that subtracted energy is
+  positive, added energy is negative.  This must be the total energy
+  added to the entire system, i.e. an "extensive" quantity, not a
+  per-atom energy.  Cumulative means the summed energy since the fix
+  was instantiated, even across multiple runs.  This is because the
+  energy is used by the *econserve* thermodynamic keyword to check
+  that the fix is conserving the total energy of the system,
+  i.e. potential energy + kinetic energy + coupling energy = a
+  constant.
+
+And here is how the code operates:
+
+* The Modify class makes a list of all fixes that set *ecouple_flag* = 1.
+* The :doc:`thermo_style custom <thermo_style>` command defines
+  *ecouple* and *econserve* keywords.
+* These keywords sum the energy contributions from all the
+  *ecouple_flag* = 1 fixes by invoking the energy_couple() method in
+  the Modify class, which calls the compute_scalar() method of each
+  fix in the list.
+
+------------------
+
+Next, here is how a fix contributes to the instantaneous energy and
+virial of the system.  First, it sets any or all of these flags to a
+value of 1 in their constructor:
+
+* *energy_global_flag* to contribute to global energy, example: :doc:`fix indent <fix_indent>`
+* *energy_peratom_flag* to contribute to peratom energy, :doc:`fix cmap <fix_cmap>`
+* *virial_global_flag* to contribute to global virial, example: :doc:`fix wall <fix_wall>`
+* *virial_peratom_flag* to contribute to peratom virial, example: :doc:`fix wall <fix_wall>`
+
+The fix must also do the following:
+
+* For global energy, implement a compute_scalar() method that returns
+  the energy added or subtracted on this timestep.  Here the sign
+  convention is that added energy is positive, subtracted energy is
+  negative.
+* For peratom energy, invoke the ev_init(eflag,vflag) function each
+  time the fix is invoked, which initializes per-atom energy storage.
+  The value of eflag may need to be stored from an earlier call to the
+  fix during the same timestep.  See how the :doc:`fix cmap
+  <fix_cmap>` command does this in src/MOLECULE/fix_cmap.cpp.  When an
+  energy for one or more atoms is calculated, invoke the ev_tally()
+  function to tally the contribution to each atom.  Both the ev_init()
+  and ev_tally() methods are in the parent Fix class.
+* For global and/or peratom virial, invoke the v_init(vflag) function
+  each time the fix is invoked, which initializes virial storage.
+  When forces on one or more atoms are calculated, invoke the
+  v_tally() function to tally the contribution.  Both the v_init() and
+  v_tally() methods are in the parent Fix class.  Note that there are
+  several variants of v_tally(); choose the one appropriate to your
+  fix.
+
+.. note::
+
+   The ev_init() and ev_tally() methods also account for global and
+   peratom virial contributions.  Thus you do not need to invoke the
+   v_init() and v_tally() methods, if the fix also calculates peratom
+   energies.
+
+The fix must also specify whether (by default) to include or exclude
+these contributions to the global/peratom energy/virial of the system.
+For the fix to include the contributions, set either of both of these
+variables in the constructor:
+
+* *thermo_energy* = 1, for global and peratom energy
+* *thermo_virial* = 1, for global and peratom virial
+
+Note that these variables are zeroed in fix.cpp.  Thus if you don't
+set the variables, the contributions will be excluded (by default)
+
+However, the user has ultimate control over whether to include or
+exclude the contributions of the fix via the :doc:`fix modify
+<fix_modify>` command:
+
+* fix modify *energy yes* to include global and peratom energy contributions
+* fix modify *virial yes* to include global and peratom virial contributions
+
+If the fix contributes to any of the global/peratom energy/virial
+values for the system, it should be explained on the fix doc page,
+along with the default values for the *energy yes/no* and *virial
+yes/no* settings of the :doc:`fix modify <fix_modify>` command.
+
+Finally, these 4 contributions are included in the output of 4
+computes:
+
+* global energy in :doc:`compute pe <compute_pe>`
+* peratom energy in :doc:`compute pe/atom <compute_pe_atom>`
+* global virial in :doc:`compute pressure <compute_pressure>`
+* peratom virial in :doc:`compute stress/atom <compute_stress_atom>`
+
+These computes invoke a method of the Modify class to include
+contributions from fixes that have the corresponding flags set,
+e.g. *energy_peratom_flag* and *thermo_energy* for :doc:`compute
+pe/atom <compute_pe_atom>`.
+
+Note that each compute has an optional keyword to either include or
+exclude all contributions from fixes.  Also note that :doc:`compute pe
+<compute_pe>` and :doc:`compute pressure <compute_pressure>` are what
+is used (by default) by :doc:`thermodynamic output <thermo_style>` to
+calculate values for its *pe* and *press* keywords.
 
 KSpace PPPM FFT grids
 ^^^^^^^^^^^^^^^^^^^^^
diff --git a/doc/src/Developer_org.rst b/doc/src/Developer_org.rst
index c234cd11cc..6ecccf084d 100644
--- a/doc/src/Developer_org.rst
+++ b/doc/src/Developer_org.rst
@@ -1,68 +1,75 @@
 Source files
 ------------
 
-The source files of the LAMMPS code are found in two
-directories of the distribution: ``src`` and ``lib``.
-Most of the code is C++ but there are small numbers of files
-in several other languages.
+The source files of the LAMMPS code are found in two directories of the
+distribution: ``src`` and ``lib``.  Most of the code is written in C++
+but there are small a number of files in several other languages like C,
+Fortran, Shell script, or Python.
 
-The core of the code is located in the
-``src`` folder and its sub-directories.
-A sizable number of these files are in the ``src`` directory
-itself, but there are plenty of :doc:`packages <Packages>`, which can be
-included or excluded when LAMMPS is built.  See the :doc:`Include
-packages in build <Build_package>` section of the manual for more
-information about that part of the build process.  LAMMPS currently
-supports building with :doc:`conventional makefiles <Build_make>` and
-through :doc:`CMake <Build_cmake>` which differ in how packages are
-enabled or disabled for a LAMMPS binary.  The source files for each
+The core of the code is located in the ``src`` folder and its
+sub-directories.  A sizable number of these files are in the ``src``
+directory itself, but there are plenty of :doc:`packages <Packages>`,
+which can be included or excluded when LAMMPS is built.  See the
+:doc:`Include packages in build <Build_package>` section of the manual
+for more information about that part of the build process.  LAMMPS
+currently supports building with :doc:`conventional makefiles
+<Build_make>` and through :doc:`CMake <Build_cmake>`.  Those procedures
+differ in how packages are enabled or disabled for inclusion into a
+LAMMPS binary so they cannot be mixed.  The source files for each
 package are in all-uppercase sub-directories of the ``src`` folder, for
 example ``src/MOLECULE`` or ``src/USER-MISC``.  The ``src/STUBS``
 sub-directory is not a package but contains a dummy MPI library, that is
 used when building a serial version of the code. The ``src/MAKE``
-directory contains makefiles with settings and flags for a variety of
-configuration and machines for the build process with traditional
-makefiles.
+directory and its sub-directories contain makefiles with settings and
+flags for a variety of configuration and machines for the build process
+with traditional makefiles.
 
 The ``lib`` directory contains the source code for several supporting
 libraries or files with configuration settings to use globally installed
-libraries, that are required by some of the optional packages.
-Each sub-directory, like ``lib/poems`` or ``lib/gpu``, contains the
-source files, some of which are in different languages such as Fortran
-or CUDA. These libraries are linked to during a LAMMPS build, if the
-corresponding package is installed.
+libraries, that are required by some of the optional packages.  They may
+include python scripts that can transparently download additional source
+code on request.  Each sub-directory, like ``lib/poems`` or ``lib/gpu``,
+contains the source files, some of which are in different languages such
+as Fortran or CUDA. These libraries included in the LAMMPS build,
+if the corresponding package is installed.
 
 LAMMPS C++ source files almost always come in pairs, such as
 ``src/run.cpp`` (implementation file) and ``src/run.h`` (header file).
-Each pair of files defines a C++
-class, for example the :cpp:class:`LAMMPS_NS::Run` class which contains
-the code invoked by the :doc:`run <run>` command in a LAMMPS input script.
-As this example illustrates, source file and class names often have a
-one-to-one correspondence with a command used in a LAMMPS input script.
-Some source files and classes do not have a corresponding input script
+Each pair of files defines a C++ class, for example the
+:cpp:class:`LAMMPS_NS::Run` class which contains the code invoked by the
+:doc:`run <run>` command in a LAMMPS input script.  As this example
+illustrates, source file and class names often have a one-to-one
+correspondence with a command used in a LAMMPS input script.  Some
+source files and classes do not have a corresponding input script
 command, e.g. ``src/force.cpp`` and the :cpp:class:`LAMMPS_NS::Force`
 class.  They are discussed in the next section.
 
-A small number of C++ classes and utility functions are implemented with
-only a ``.h`` file. Examples are the Pointer class or the MathVec functions.
+The names of all source files are in lower case and may use the
+underscore character '_' to separate words. Outside of bundled libraries
+which may have different conventions, all C and C++ header files have a
+``.h`` extension, all C++ files have a ``.cpp`` extension, and C files a
+``.c`` extension. A small number of C++ classes and utility functions
+are implemented with only a ``.h`` file. Examples are the Pointer class
+or the MathVec functions.
 
 Class topology
 --------------
 
 Though LAMMPS has a lot of source files and classes, its class topology
-is relative flat, as outlined in the :ref:`class-topology` figure.  Each
-name refers to a class and has a pair of associated source files in the
-``src`` folder, for example the class :cpp:class:`LAMMPS_NS::Memory`
-corresponds to the files ``memory.cpp`` and ``memory.h``, or the class
-:cpp:class:`LAMMPS_NS::AtomVec` corresponds to the files
-``atom_vec.cpp`` and ``atom_vec.h``.  Full lines in the figure represent
-compositing: that is the class to the left holds a pointer to an
-instance of the class to the right.  Dashed lines instead represent
-inheritance: the class to the right is derived from the class on the
-left. Classes with a red boundary are not instantiated directly, but
-they represent the base classes for "styles".  Those "styles" make up
-the bulk of the LAMMPS code and only a few typical examples are included
-in the figure for demonstration purposes.
+is not very deep, which can be seen from the :ref:`class-topology`
+figure.  In that figure, each name refers to a class and has a pair of
+associated source files in the ``src`` folder, for example the class
+:cpp:class:`LAMMPS_NS::Memory` corresponds to the files ``memory.cpp``
+and ``memory.h``, or the class :cpp:class:`LAMMPS_NS::AtomVec`
+corresponds to the files ``atom_vec.cpp`` and ``atom_vec.h``.  Full
+lines in the figure represent compositing: that is the class at the base
+of the arrow holds a pointer to an instance of the class at the tip.
+Dashed lines instead represent inheritance: the class to the tip of the
+arrow is derived from the class at the base.  Classes with a red boundary
+are not instantiated directly, but they represent the base classes for
+"styles".  Those "styles" make up the bulk of the LAMMPS code and only
+a few representative examples are included in the figure so it remains
+readable.
 
 .. _class-topology:
 .. figure:: JPG/lammps-classes.png
@@ -82,69 +89,76 @@ in the figure for demonstration purposes.
    derived classes, which may also hold instances of other classes.
 
 The :cpp:class:`LAMMPS_NS::LAMMPS` class is the topmost class and
-represents what is referred to an "instance" of LAMMPS.  It is a
-composite holding references to instances of other core classes
+represents what is generally referred to an "instance" of LAMMPS.  It is
+a composite holding pointers to instances of other core classes
 providing the core functionality of the MD engine in LAMMPS and through
 them abstractions of the required operations.  The constructor of the
 LAMMPS class will instantiate those instances, process the command line
 flags, initialize MPI (if not already done) and set up file pointers for
-input and output. The destructor will shut everything down and free all
+input and output.  The destructor will shut everything down and free all
 associated memory.  Thus code for the standalone LAMMPS executable in
 ``main.cpp`` simply initializes MPI, instantiates a single instance of
-LAMMPS, and passes it the command line flags and input script. It
+LAMMPS while passing it the command line flags and input script. It
 deletes the LAMMPS instance after the method reading the input returns
 and shuts down the MPI environment before it exits the executable.
 
 The :cpp:class:`LAMMPS_NS::Pointers` is not shown in the
-:ref:`class-topology` figure, it holds references to members of the
-`LAMMPS_NS::LAMMPS`, so that all classes derived from
-:cpp:class:`LAMMPS_NS::Pointers` have direct access to those reference.
-From the class topology all classes with blue boundary are referenced in
-this class and all classes in the second and third columns, that are not
-listed as derived classes are instead derived from
-:cpp:class:`LAMMPS_NS::Pointers`.
+:ref:`class-topology` figure for clarity.  It holds references to many
+of the members of the `LAMMPS_NS::LAMMPS`, so that all classes derived
+from :cpp:class:`LAMMPS_NS::Pointers` have direct access to those
+reference.  From the class topology all classes with blue boundary are
+referenced in the Pointers class and all classes in the second and third
+columns, that are not listed as derived classes are instead derived from
+:cpp:class:`LAMMPS_NS::Pointers`.  To initialize the pointer references
+in Pointers, a pointer to the LAMMPS class instance needs to be passed
+to the constructor and thus all constructors for classes derived from it
+must do so and pass this pointer to the constructor for Pointers.
 
-Since all storage is encapsulated, the LAMMPS class can also be
-instantiated multiple times by a calling code, and that can be either
-simultaneously or consecutively.  When running in parallel with MPI,
-care has to be taken, that suitable communicators are used to not
-create conflicts between different instances.
+Since all storage is supposed to be encapsulated (there are a few
+exceptions), the LAMMPS class can also be instantiated multiple times by
+a calling code.  Outside of the aforementioned exceptions, those LAMMPS
+instances can be used alternately.  As of the time of this writing
+(early 2021) LAMMPS is not yet sufficiently thread-safe for concurrent
+execution.  When running in parallel with MPI, care has to be taken,
+that suitable copies of communicators are used to not create conflicts
+between different instances.
 
-The LAMMPS class currently holds instances of 19 classes representing
-different core functionalities There are a handful of virtual parent
-classes in LAMMPS that define what LAMMPS calls ``styles``.  They are
-shaded red in the :ref:`class-topology` figure.  Each of these are
+The LAMMPS class currently (early 2021) holds instances of 19 classes
+representing the core functionality.  There are a handful of virtual
+parent classes in LAMMPS that define what LAMMPS calls ``styles``.  They
+are shaded red in the :ref:`class-topology` figure.  Each of these are
 parents of a number of child classes that implement the interface
 defined by the parent class.  There are two main categories of these
 ``styles``: some may only have one instance active at a time (e.g. atom,
 pair, bond, angle, dihedral, improper, kspace, comm) and there is a
-dedicated pointer variable in the composite class that manages them.
+dedicated pointer variable for each of them in the composite class.
 Setups that require a mix of different such styles have to use a
-*hybrid* class that manages and forwards calls to the corresponding
-sub-styles for the designated subset of atoms or data. or the composite
-class may have lists of class instances, e.g. Modify handles lists of
-compute and fix styles, while Output handles dumps class instances.
+*hybrid* class that takes the place of the one allowed instance and then
+manages and forwards calls to the corresponding sub-styles for the
+designated subset of atoms or data.  The composite class may also have
+lists of class instances, e.g. Modify handles lists of compute and fix
+styles, while Output handles a list of dump class instances.
 
-The exception to this scheme are the ``command`` style classes. These
-implement specific commands that can be invoked before, after, or between
-runs or are commands which launch a simulation.  For these an instance
-of the class is created, its command() method called and then, after
-completion, the class instance deleted.  Examples for this are the
-create_box, create_atoms, minimize, run, or velocity command styles.
+The exception to this scheme are the ``command`` style classes.  These
+implement specific commands that can be invoked before, after, or in
+between runs.  For these an instance of the class is created, its
+command() method called and then, after completion, the class instance
+deleted.  Examples for this are the create_box, create_atoms, minimize,
+run, or velocity command styles.
 
 For all those ``styles`` certain naming conventions are employed: for
-the fix nve command the class is called FixNVE and the files are
+the fix nve command the class is called FixNVE and the source files are
 ``fix_nve.h`` and ``fix_nve.cpp``. Similarly for fix ave/time we have
-FixAveTime and ``fix_ave_time.h`` and ``fix_ave_time.cpp``. Style names
+FixAveTime and ``fix_ave_time.h`` and ``fix_ave_time.cpp``.  Style names
 are lower case and without spaces or special characters. A suffix or
-multiple appended with a forward slash '/' denotes a variant of the
-corresponding class without the suffix. To connect the style name and
-the class name, LAMMPS uses macros like the following ATOM\_CLASS,
-PAIR\_CLASS, BOND\_CLASS, REGION\_CLASS, FIX\_CLASS, COMPUTE\_CLASS,
-or DUMP\_CLASS in the corresponding header file.  During compilation
-files with the pattern ``style_name.h`` are created that contain include
-statements including all headers of all styles of a given type that
-are currently active (or "installed).
+words are appended with a forward slash '/' which denotes a variant of
+the corresponding class without the suffix.  To connect the style name
+and the class name, LAMMPS uses macros like: ``AtomStyle()``,
+``PairStyle()``, ``BondStyle()``, ``RegionStyle()``, and so on in the
+corresponding header file.  During configuration or compilation files
+with the pattern ``style_<name>.h`` are created that consist of a list
+of include statements including all headers of all styles of a given
+type that are currently active (or "installed).
 
 
 More details on individual classes in the :ref:`class-topology` are as
@@ -152,11 +166,11 @@ follows:
 
 - The Memory class handles allocation of all large vectors and arrays.
 
-- The Error class prints all error and warning messages.
+- The Error class prints all (terminal) error and warning messages.
 
-- The Universe class sets up partitions of processors so that multiple
-  simulations can be run, each on a subset of the processors allocated
-  for a run, e.g. by the mpirun command.
+- The Universe class sets up one or more partitions of processors so
+  that one or multiple simulations can be run, on the processors
+  allocated for a run, e.g. by the mpirun command.
 
 - The Input class reads and processes input input strings and files,
   stores variables, and invokes :doc:`commands <Commands_all>`.
@@ -241,7 +255,8 @@ follows:
 .. TODO section on "Spatial decomposition and parallel operations"
 ..       diagram of 3d processor grid, brick vs. tiled. local vs. ghost
 ..       atoms, 6-way communication with pack/unpack functions,
-..       PBC as part of the communication
+..       PBC as part of the communication, forward and reverse communication
+..       rendezvous communication, ring communication.
 
 .. TODO section on "Fixes, Computes, and Variables"
 ..      how and when data is computed and provided and how it is
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 17b6f13bad..992df6ba63 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -71,6 +71,9 @@ and parsing files or arguments.
 
 ----------
 
+.. doxygenfunction:: strdup
+   :project: progguide
+
 .. doxygenfunction:: trim
    :project: progguide
 
@@ -101,6 +104,9 @@ and parsing files or arguments.
 .. doxygenfunction:: strmatch
    :project: progguide
 
+.. doxygenfunction:: strfind
+   :project: progguide
+
 .. doxygenfunction:: is_integer
    :project: progguide
 
@@ -292,6 +298,50 @@ This code example should produce the following output:
 
 ----------
 
+
+Argument parsing classes
+---------------------------
+
+The purpose of argument parsing classes it to simplify and unify how
+arguments of commands in LAMMPS are parsed and to make abstractions of
+repetitive tasks.
+
+The :cpp:class:`LAMMPS_NS::ArgInfo` class provides an abstraction
+for parsing references to compute or fix styles or variables. These
+would start with a "c\_", "f\_", "v\_" followed by the ID or name of
+than instance and may be postfixed with one or two array indices
+"[<number>]" with numbers > 0.
+
+A typical code segment would look like this:
+
+.. code-block:: C++
+   :caption: Usage example for ArgInfo class
+
+   int nvalues = 0;
+   for (iarg = 0; iarg < nargnew; iarg++) {
+     ArgInfo argi(arg[iarg]);
+
+     which[nvalues] = argi.get_type();
+     argindex[nvalues] = argi.get_index1();
+     ids[nvalues] = argi.copy_name();
+
+     if ((which[nvalues] == ArgInfo::UNKNOWN)
+          || (which[nvalues] == ArgInfo::NONE)
+          || (argi.get_dim() > 1))
+       error->all(FLERR,"Illegal compute XXX command");
+
+     nvalues++;
+   }
+
+----------
+
+.. doxygenclass:: LAMMPS_NS::ArgInfo
+   :project: progguide
+   :members:
+
+
+----------
+
 File reader classes
 -------------------
 
diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst
index 7c9e834104..6f87df8a21 100644
--- a/doc/src/Install_tarball.rst
+++ b/doc/src/Install_tarball.rst
@@ -33,22 +33,19 @@ in its name, e.g. lammps-23Jun18.
 
 ----------
 
-You can also download a zip file via the "Clone or download" button on
-the `LAMMPS GitHub site <git_>`_.  The file name will be lammps-master.zip
-which can be unzipped with the following command, to create
-a lammps-master dir:
+You can also download a compressed tar or zip archives from the
+"Assets" sections of the `LAMMPS GitHub releases site <git_>`_.
+The file name will be lammps-<version>.zip which can be unzipped
+with the following command, to create a lammps-<version> dir:
 
 .. code-block:: bash
 
    $ unzip lammps*.zip
 
-This version is the most up-to-date LAMMPS development version.  It
-will have the date of the most recent patch release (see the file
-src/version.h).  But it will also include any new bug-fixes or
-features added since the last patch release.  They will be included in
-the next patch release tarball.
+This version corresponds to the selected LAMMPS patch or stable
+release.
 
-.. _git: https://github.com/lammps/lammps
+.. _git: https://github.com/lammps/lammps/releases
 
 ----------
 
diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst
index a74d3134f3..e758992e2b 100644
--- a/doc/src/Intro_citing.rst
+++ b/doc/src/Intro_citing.rst
@@ -38,17 +38,18 @@ In addition there are DOIs for individual stable releases. Currently there are:
 Home page
 ^^^^^^^^^
 
-The LAMMPS website at `https://lammps.sandia.gov/ <https://lammps.sandia.gov>`_ is the canonical
-location for information about LAMMPS and more detailed lists of publications
-using LAMMPS and contributing features.
+The LAMMPS website at `https://lammps.sandia.gov/
+<https://lammps.sandia.gov>`_ is the canonical location for information
+about LAMMPS and its features.
 
 Citing contributions
 ^^^^^^^^^^^^^^^^^^^^
 
-LAMMPS has many features and uses previously published methods and
-algorithms or novel features. It also includes potential parameter
-filed for specific models.  You can look up relevant publications either
-in the LAMMPS output to the screen, the ``log.cite`` file (which is
-populated with references to relevant papers through embedding them into
-the source code) and in the documentation of the :doc:`corresponding commands
+LAMMPS has many features and that use either previously published
+methods and algorithms or novel features.  It also includes potential
+parameter filed for specific models.  Where available, a reminder about
+references for optional features used in a specific run is printed to
+the screen and log file.  Style and output location can be selected with
+the :ref:`-cite command-line switch <cite>`.  Additional references are
+given in the documentation of the :doc:`corresponding commands
 <Commands_all>` or in the :doc:`Howto tutorials <Howto>`.
diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst
index 7898d5018b..648c427b11 100644
--- a/doc/src/Intro_features.rst
+++ b/doc/src/Intro_features.rst
@@ -85,7 +85,7 @@ commands)
 * water potentials: TIP3P, TIP4P, SPC
 * implicit solvent potentials: hydrodynamic lubrication, Debye
 * force-field compatibility with common CHARMM, AMBER, DREIDING,     OPLS, GROMACS, COMPASS options
-* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via     :doc:`kim_init, kim_interactions, and kim_query <kim_commands>` commands
+* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via     :doc:`kim command <kim_commands>`
 * hybrid potentials: multiple pair, bond, angle, dihedral, improper     potentials can be used in one simulation
 * overlaid potentials: superposition of multiple pair potentials
 
diff --git a/doc/src/Modify_contribute.rst b/doc/src/Modify_contribute.rst
index 27de36f30c..4998712a3d 100644
--- a/doc/src/Modify_contribute.rst
+++ b/doc/src/Modify_contribute.rst
@@ -206,16 +206,22 @@ packages in the src directory for examples. If you are uncertain, please ask.
   algorithm/science behind the feature itself, or its initial usage, or
   its implementation in LAMMPS), you can add the citation to the \*.cpp
   source file.  See src/USER-EFF/atom_vec_electron.cpp for an example.
-  A LaTeX citation is stored in a variable at the top of the file and a
-  single line of code that references the variable is added to the
-  constructor of the class.  Whenever a user invokes your feature from
-  their input script, this will cause LAMMPS to output the citation to a
-  log.cite file and prompt the user to examine the file.  Note that you
-  should only use this for a paper you or your group authored.
-  E.g. adding a cite in the code for a paper by Nose and Hoover if you
-  write a fix that implements their integrator is not the intended
-  usage.  That kind of citation should just be in the doc page you
-  provide.
+  A LaTeX citation is stored in a variable at the top of the file and
+  a single line of code registering this variable is added to the
+  constructor of the class.  If there is additional functionality (which
+  may have been added later) described in a different publication,
+  additional citation descriptions may be added for as long as they
+  are only registered when the corresponding keyword activating this
+  functionality is used.  With these options it is possible to have
+  LAMMPS output a specific citation reminder whenever a user invokes
+  your feature from their input script.  Note that you should only use
+  this for the most relevant paper for a feature and a publication that
+  you or your group authored.  E.g. adding a citation in the code for
+  a paper by Nose and Hoover if you write a fix that implements their
+  integrator is not the intended usage.  That kind of citation should
+  just be included in the documentation page you provide describing
+  your contribution.  If you are not sure what the best option would
+  be, please contact the LAMMPS developers for advice.
 
 Finally, as a general rule-of-thumb, the more clear and
 self-explanatory you make your documentation and README files, and the
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index e044adfcb3..be3b17abac 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -367,17 +367,19 @@ KIM package
 
 **Contents:**
 
-This package contains a set of commands that serve as a wrapper on the
+This package contains a command with a set of sub-commands that serve as a
+wrapper on the
 `Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
 repository of interatomic models (IMs) enabling compatible ones to be used in
 LAMMPS simulations.
 
-This includes :doc:`kim_init <kim_commands>`, and
-:doc:`kim_interactions <kim_commands>` commands to select, initialize and
-instantiate the IM, a :doc:`kim_query <kim_commands>` command to perform web
+
+This includes :doc:`kim init <kim_commands>`, and
+:doc:`kim interactions <kim_commands>` commands to select, initialize and
+instantiate the IM, a :doc:`kim query <kim_commands>` command to perform web
 queries for material property predictions of OpenKIM IMs, a
-:doc:`kim_param <kim_commands>` command to access KIM Model Parameters from
-LAMMPS, and a :doc:`kim_property <kim_commands>` command to write material
+:doc:`kim param <kim_commands>` command to access KIM Model Parameters from
+LAMMPS, and a :doc:`kim property <kim_commands>` command to write material
 properties computed in LAMMPS to standard KIM property instance format.
 
 Support for KIM IMs that conform to the
@@ -386,8 +388,8 @@ is provided by the :doc:`pair_style kim <pair_kim>` command.
 
 .. note::
 
-   The command *pair_style kim* is called by *kim_interactions* and
-   is not recommended to be directly used in input scripts.
+   The command *pair_style kim* is called by *kim interactions* and is not
+   recommended to be directly used in input scripts.
 
 To use this package you must have the KIM API library available on your
 system. The KIM API is available for download on the
@@ -404,7 +406,7 @@ and is funded by the `National Science Foundation <https://www.nsf.gov/>`_.
 API and the *pair_style kim* command. Yaser Afshar (U Minnesota),
 Axel Kohlmeyer (Temple U), Ellad Tadmor (U Minnesota), and
 Daniel Karls (U Minnesota) contributed to the
-:doc:`kim_commands <kim_commands>` interface in close collaboration with
+:doc:`kim command <kim_commands>` interface in close collaboration with
 Ryan Elliott.
 
 **Install:**
@@ -414,7 +416,7 @@ This package has :ref:`specific installation instructions <kim>` on the
 
 **Supporting info:**
 
-* :doc:`kim_commands <kim_commands>`
+* :doc:`kim command <kim_commands>`
 * :doc:`pair_style kim <pair_kim>`
 * src/KIM: filenames -> commands
 * src/KIM/README
@@ -668,8 +670,8 @@ A general interface for machine-learning interatomic potentials, including PyTor
 
 To use this package, also the :ref:`SNAP package <PKG-SNAP>` package needs
 to be installed.  To make the *mliappy* model available, also the
-:ref:`PYTHON package <PKG-PYTHON>` package needs to be installed, the version of
-Python must be 3.6 or later, and the `cython <https://cython.org/>`_ software
+:ref:`PYTHON package <PKG-PYTHON>` package needs to be installed, the version
+of Python must be 3.6 or later, and the `cython <https://cython.org/>`_ software
 must be installed.
 
 **Author:** Aidan Thompson (Sandia), Nicholas Lubbers (LANL).
diff --git a/doc/src/Python_atoms.rst b/doc/src/Python_atoms.rst
index 92b9677d16..be0d4ff800 100644
--- a/doc/src/Python_atoms.rst
+++ b/doc/src/Python_atoms.rst
@@ -50,7 +50,7 @@ against invalid accesses.
 
       **Numpy Methods**:
 
-      * :py:meth:`numpy.extract_atom() <lammps.numpy_wrapper.extract_atom()>`: extract a per-atom quantity as numpy array
+      * :py:meth:`numpy.extract_atom() <lammps.numpy_wrapper.numpy_wrapper.extract_atom()>`: extract a per-atom quantity as numpy array
 
    .. tab:: PyLammps/IPyLammps API
 
diff --git a/doc/src/Python_formats.rst b/doc/src/Python_formats.rst
new file mode 100644
index 0000000000..b9ffdba632
--- /dev/null
+++ b/doc/src/Python_formats.rst
@@ -0,0 +1,11 @@
+Output Readers
+==============
+
+.. py:module:: lammps.formats
+
+The Python package contains the :py:mod:`lammps.formats` module, which
+provides classes to post-process some of the output files generated by LAMMPS.
+
+.. automodule:: lammps.formats
+   :members:
+   :noindex:
diff --git a/doc/src/Python_head.rst b/doc/src/Python_head.rst
index 09071171ad..3e84ed4506 100644
--- a/doc/src/Python_head.rst
+++ b/doc/src/Python_head.rst
@@ -13,6 +13,7 @@ together.
    Python_module
    Python_ext
    Python_call
+   Python_formats
    Python_examples
    Python_error
    Python_trouble
diff --git a/doc/src/Python_install.rst b/doc/src/Python_install.rst
index c12644bf4a..134d3e22d2 100644
--- a/doc/src/Python_install.rst
+++ b/doc/src/Python_install.rst
@@ -69,7 +69,7 @@ this.
          cd build
 
          # configure LAMMPS compilation
-         cmake -C cmake/presets/minimal.cmake -D BUILD_SHARED_LIBS=on \
+         cmake -C ../cmake/presets/minimal.cmake -D BUILD_SHARED_LIBS=on \
                -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on ../cmake
 
          # compile LAMMPS
@@ -97,10 +97,12 @@ this.
 
       For a system-wide installation you need to set
       ``CMAKE_INSTALL_PREFIX`` to a system folder like ``/usr`` (or
-      ``/usr/local``).  The installation step (**not** the
+      ``/usr/local``); the default is ``${HOME}/.local``.  The
+      installation step for a system folder installation (**not** the
       configuration/compilation) needs to be done with superuser
       privilege, e.g. by using ``sudo cmake --install .``.  The
-      installation folders will then by changed to:
+      installation folders will then be changed to (assuming ``/usr`` as
+      prefix):
 
       +------------------------+---------------------------------------------------------+-------------------------------------------------------------+
       | File                   | Location                                                | Notes                                                       |
diff --git a/doc/src/Python_module.rst b/doc/src/Python_module.rst
index 8b4fbe1c2e..d2564986de 100644
--- a/doc/src/Python_module.rst
+++ b/doc/src/Python_module.rst
@@ -26,6 +26,23 @@ There are multiple Python interface classes in the :py:mod:`lammps` module:
 
 .. _mpi4py_url: https://mpi4py.readthedocs.io
 
+.. admonition:: Version check
+   :class: note
+
+   The :py:mod:`lammps` module stores the version number of the LAMMPS
+   version it is installed from.  When initializing the
+   :py:class:`lammps <lammps.lammps>` class, this version is checked to
+   be the same as the result from :py:func:`lammps.version`, the version
+   of the LAMMPS shared library that the module interfaces to.  If the
+   they are not the same an AttributeError exception is raised since a
+   mismatch of versions (e.g.  due to incorrect use of the
+   ``LD_LIBRARY_PATH`` or ``PYTHONPATH`` environment variables can lead
+   to crashes or data corruption and otherwise incorrect behavior.
+
+.. automodule:: lammps
+   :members:
+   :noindex:
+
 ----------
 
 The ``lammps`` class API
@@ -44,7 +61,7 @@ functions. Below is a detailed documentation of the API.
 .. autoclass:: lammps.lammps
    :members:
 
-.. autoclass:: lammps.numpy::numpy_wrapper
+.. autoclass:: lammps.numpy_wrapper::numpy_wrapper
    :members:
 
 ----------
@@ -117,8 +134,8 @@ Style Constants
    to request from computes or fixes. See :cpp:enum:`_LMP_STYLE_CONST`
    for the equivalent constants in the C library interface. Used in
    :py:func:`lammps.extract_compute`, :py:func:`lammps.extract_fix`, and their NumPy variants
-   :py:func:`lammps.numpy.extract_compute() <lammps.numpy.numpy_wrapper.extract_compute>` and
-   :py:func:`lammps.numpy.extract_fix() <lammps.numpy.numpy_wrapper.extract_fix>`.
+   :py:func:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute>` and
+   :py:func:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix>`.
 
 .. _py_type_constants:
 
@@ -132,8 +149,8 @@ Type Constants
    to request  from computes  or fixes.  See :cpp:enum:`_LMP_TYPE_CONST`
    for the equivalent constants in the C library interface. Used in
    :py:func:`lammps.extract_compute`, :py:func:`lammps.extract_fix`, and their NumPy variants
-   :py:func:`lammps.numpy.extract_compute() <lammps.numpy.numpy_wrapper.extract_compute>` and
-   :py:func:`lammps.numpy.extract_fix() <lammps.numpy.numpy_wrapper.extract_fix>`.
+   :py:func:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute>` and
+   :py:func:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix>`.
 
 .. _py_vartype_constants:
 
@@ -153,6 +170,6 @@ Classes representing internal objects
    :members:
    :no-undoc-members:
 
-.. autoclass:: lammps.numpy::NumPyNeighList
+.. autoclass:: lammps.numpy_wrapper::NumPyNeighList
    :members:
    :no-undoc-members:
diff --git a/doc/src/Python_neighbor.rst b/doc/src/Python_neighbor.rst
index 80651b608f..cba117ad20 100644
--- a/doc/src/Python_neighbor.rst
+++ b/doc/src/Python_neighbor.rst
@@ -14,5 +14,5 @@ Neighbor list access
 
 **NumPy Methods:**
 
-* :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.get_neighlist()>`: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays
-* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() <lammps.numpy_wrapper.get_neighlist_element_neighbors()>`: Get element in neighbor list and its neighbors (as numpy array)
+* :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>`: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays
+* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist_element_neighbors()>`: Get element in neighbor list and its neighbors (as numpy array)
diff --git a/doc/src/Python_objects.rst b/doc/src/Python_objects.rst
index ec29863d38..4c8161b8bd 100644
--- a/doc/src/Python_objects.rst
+++ b/doc/src/Python_objects.rst
@@ -36,9 +36,9 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module.
       Python subscripting. The values will be zero for atoms not in the
       specified group.
 
-      :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.extract_compute()>`,
-      :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.extract_fix()>`, and
-      :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.extract_variable()>` are
+      :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute()>`,
+      :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix()>`, and
+      :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.numpy_wrapper.extract_variable()>` are
       equivalent NumPy implementations that return NumPy arrays instead of ``ctypes`` pointers.
 
       The :py:meth:`lammps.set_variable() <lammps.lammps.set_variable()>` method sets an
@@ -54,9 +54,9 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module.
 
       **NumPy Methods**:
 
-      * :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.extract_compute()>`: extract value(s) from a compute, return arrays as numpy arrays
-      * :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.extract_fix()>`: extract value(s) from a fix, return arrays as numpy arrays
-      * :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.extract_variable()>`: extract value(s) from a variable, return arrays as numpy arrays
+      * :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute()>`: extract value(s) from a compute, return arrays as numpy arrays
+      * :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix()>`: extract value(s) from a fix, return arrays as numpy arrays
+      * :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.numpy_wrapper.extract_variable()>`: extract value(s) from a variable, return arrays as numpy arrays
 
 
    .. tab:: PyLammps/IPyLammps API
diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst
index 9c269e552f..25756d9be0 100644
--- a/doc/src/Run_options.rst
+++ b/doc/src/Run_options.rst
@@ -11,6 +11,7 @@ letter abbreviation can be used:
 * :ref:`-k or -kokkos <run-kokkos>`
 * :ref:`-l or -log <log>`
 * :ref:`-m or -mpicolor <mpicolor>`
+* :ref:`-c or -cite <cite>`
 * :ref:`-nc or -nocite <nocite>`
 * :ref:`-pk or -package <package>`
 * :ref:`-p or -partition <partition>`
@@ -220,14 +221,31 @@ links with from the lib/message directory.  See the
 
 ----------
 
+.. _cite:
+
+**-cite style or file name**
+
+Select how and where to output a reminder about citing contributions
+to the LAMMPS code that were used during the run. Available styles are
+"both", "none", "screen", or "log".  Any flag will be considered a file
+name to write the detailed citation info to.  Default is the "log" style
+where there is a short summary in the screen output and detailed citations
+in BibTeX format in the logfile.  The option "both" selects the detailed
+output for both, "none", the short output for both, and "screen" will
+write the detailed info to the screen and the short version to the log
+file.  If a dedicated citation info file is requested, the screen and
+log file output will be in the short format (same as with "none").
+
+See the :doc:`citation page <Intro_citing>` for more details on
+how to correctly reference and cite LAMMPS.
+
+----------
+
 .. _nocite:
 
 **-nocite**
 
-Disable writing the log.cite file which is normally written to list
-references for specific cite-able features used during a LAMMPS run.
-See the `citation page <https://lammps.sandia.gov/cite.html>`_ for more
-details.
+Disable generating a citation reminder (see above) at all.
 
 ----------
 
diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst
index 56eb48cd0e..709a3ad3bb 100644
--- a/doc/src/Speed_gpu.rst
+++ b/doc/src/Speed_gpu.rst
@@ -1,11 +1,14 @@
 GPU package
 ===========
 
-The GPU package was developed by Mike Brown while at SNL and ORNL
-and his collaborators, particularly Trung Nguyen (now at Northwestern).
-It provides GPU versions of many pair styles and for parts of the
-:doc:`kspace_style pppm <kspace_style>` for long-range Coulombics.
-It has the following general features:
+The GPU package was developed by Mike Brown while at SNL and ORNL (now
+at Intel Corp.) and his collaborators, particularly Trung Nguyen (now at
+Northwestern).  Support for AMD GPUs via HIP was added by Vsevolod Nikolskiy
+and coworkers at HSE University.
+
+The GPU package provides GPU versions of many pair styles and for
+parts of the :doc:`kspace_style pppm <kspace_style>` for long-range
+Coulombics.  It has the following general features:
 
 * It is designed to exploit common GPU hardware configurations where one
   or more GPUs are coupled to many cores of one or more multi-core CPUs,
@@ -24,8 +27,9 @@ It has the following general features:
   force vectors.
 * LAMMPS-specific code is in the GPU package.  It makes calls to a
   generic GPU library in the lib/gpu directory.  This library provides
-  NVIDIA support as well as more general OpenCL support, so that the
-  same functionality is supported on a variety of hardware.
+  either Nvidia support, AMD support, or more general OpenCL support
+  (for Nvidia GPUs, AMD GPUs, Intel GPUs, and multi-core CPUs).
+  so that the same functionality is supported on a variety of hardware.
 
 **Required hardware/software:**
 
@@ -45,12 +49,23 @@ to have the OpenCL headers and the (vendor neutral) OpenCL library installed.
 In OpenCL mode, the acceleration depends on having an `OpenCL Installable Client Driver (ICD) <https://www.khronos.org/news/permalink/opencl-installable-client-driver-icd-loader>`_
 installed. There can be multiple of them for the same or different hardware
 (GPUs, CPUs, Accelerators) installed at the same time. OpenCL refers to those
-as 'platforms'.  The GPU library will select the **first** suitable platform,
-but this can be overridden using the device option of the :doc:`package <package>`
+as 'platforms'.  The GPU library will try to auto-select the best suitable platform,
+but this can be overridden using the platform option of the :doc:`package <package>`
 command. run lammps/lib/gpu/ocl_get_devices to get a list of available
 platforms and devices with a suitable ICD available.
 
-To compute and use this package in HIP mode, you have to have the AMD ROCm
+To compile and use this package for Intel GPUs, OpenCL or the Intel oneAPI
+HPC Toolkit can be installed using linux package managers. The latter also
+provides optimized C++, MPI, and many other libraries and tools. See:
+
+* https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit/download.html
+
+If you do not have a discrete GPU card installed, this package can still provide
+significant speedups on some CPUs that include integrated GPUs. Additionally, for
+many macs, OpenCL is already included with the OS and Makefiles are available
+in the lib/gpu directory.
+
+To compile and use this package in HIP mode, you have to have the AMD ROCm
 software installed. Versions of ROCm older than 3.5 are currently deprecated
 by AMD.
 
@@ -75,10 +90,20 @@ automatically if you create more MPI tasks/node than there are
 GPUs/mode.  E.g. with 8 MPI tasks/node and 2 GPUs, each GPU will be
 shared by 4 MPI tasks.
 
+The GPU package also has limited support for OpenMP for both
+multi-threading and vectorization of routines that are run on the CPUs.
+This requires that the GPU library and LAMMPS are built with flags to
+enable OpenMP support (e.g. -fopenmp). Some styles for time integration
+are also available in the GPU package. These run completely on the CPUs
+in full double precision, but exploit multi-threading and vectorization
+for faster performance.
+
 Use the "-sf gpu" :doc:`command-line switch <Run_options>`, which will
 automatically append "gpu" to styles that support it.  Use the "-pk
 gpu Ng" :doc:`command-line switch <Run_options>` to set Ng = # of
-GPUs/node to use.
+GPUs/node to use. If Ng is 0, the number is selected automatically as
+the number of matching GPUs that have the highest number of compute
+cores.
 
 .. code-block:: bash
 
@@ -87,8 +112,8 @@ GPUs/node to use.
    mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script   # ditto on 4 16-core nodes
 
 Note that if the "-sf gpu" switch is used, it also issues a default
-:doc:`package gpu 1 <package>` command, which sets the number of
-GPUs/node to 1.
+:doc:`package gpu 0 <package>` command, which will result in
+automatic selection of the number of GPUs to use.
 
 Using the "-pk" switch explicitly allows for setting of the number of
 GPUs/node to use and additional options.  Its syntax is the same as
@@ -138,6 +163,13 @@ Likewise, you should experiment with the precision setting for the GPU
 library to see if single or mixed precision will give accurate
 results, since they will typically be faster.
 
+MPI parallelism typically outperforms OpenMP parallelism, but in some
+cases using fewer MPI tasks and multiple OpenMP threads with the GPU
+package can give better performance. 3-body potentials can often perform
+better with multiple OMP threads because the inter-process communication
+is higher for these styles with the GPU package in order to allow
+deterministic results.
+
 **Guidelines for best performance:**
 
 * Using multiple MPI tasks per GPU will often give the best performance,
@@ -161,6 +193,12 @@ results, since they will typically be faster.
   :doc:`angle <angle_style>`, :doc:`dihedral <dihedral_style>`,
   :doc:`improper <improper_style>`, and :doc:`long-range <kspace_style>`
   calculations will not be included in the "Pair" time.
+* Since only part of the pppm kspace style is GPU accelerated, it
+  may be faster to only use GPU acceleration for Pair styles with
+  long-range electrostatics.  See the "pair/only" keyword of the
+  package command for a shortcut to do that.  The work between kspace
+  on the CPU and non-bonded interactions on the GPU can be balanced
+  through adjusting the coulomb cutoff without loss of accuracy.
 * When the *mode* setting for the package gpu command is force/neigh,
   the time for neighbor list calculations on the GPU will be added into
   the "Pair" time, not the "Neigh" time.  An additional breakdown of the
diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst
index 600c4ac2b4..6210242413 100644
--- a/doc/src/Speed_packages.rst
+++ b/doc/src/Speed_packages.rst
@@ -16,7 +16,7 @@ These are the accelerator packages currently in LAMMPS, either as
 standard or user packages:
 
 +-----------------------------------------+-------------------------------------------------------+
-| :doc:`GPU Package <Speed_gpu>`          | for NVIDIA GPUs as well as OpenCL support             |
+| :doc:`GPU Package <Speed_gpu>`          | for GPUs via CUDA, OpenCL, or ROCm HIP                |
 +-----------------------------------------+-------------------------------------------------------+
 | :doc:`USER-INTEL Package <Speed_intel>` | for Intel CPUs and Intel Xeon Phi                     |
 +-----------------------------------------+-------------------------------------------------------+
@@ -43,7 +43,7 @@ three kinds of hardware, via the listed packages:
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
 | Many-core CPUs  | :doc:`USER-INTEL <Speed_intel>`, :doc:`KOKKOS <Speed_kokkos>`, :doc:`USER-OMP <Speed_omp>`, :doc:`OPT <Speed_opt>` packages |
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
-| NVIDIA/AMD GPUs | :doc:`GPU <Speed_gpu>`, :doc:`KOKKOS <Speed_kokkos>` packages                                                               |
+| GPUs            | :doc:`GPU <Speed_gpu>`, :doc:`KOKKOS <Speed_kokkos>` packages                                                               |
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
 | Intel Phi/AVX   | :doc:`USER-INTEL <Speed_intel>`, :doc:`KOKKOS <Speed_kokkos>` packages                                                      |
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
@@ -154,8 +154,8 @@ Here is a brief summary of what the various packages provide.  Details
 are in the individual accelerator sections.
 
 * Styles with a "gpu" suffix are part of the GPU package and can be run
-  on NVIDIA or AMD GPUs.  The speed-up on a GPU depends on a variety of
-  factors, discussed in the accelerator sections.
+  on Intel, NVIDIA, or AMD GPUs.  The speed-up on a GPU depends on a
+  variety of factors, discussed in the accelerator sections.
 * Styles with an "intel" suffix are part of the USER-INTEL
   package. These styles support vectorized single and mixed precision
   calculations, in addition to full double precision.  In extreme cases,
diff --git a/doc/src/compute_displace_atom.rst b/doc/src/compute_displace_atom.rst
index 9079538fd8..688e73d914 100644
--- a/doc/src/compute_displace_atom.rst
+++ b/doc/src/compute_displace_atom.rst
@@ -46,11 +46,12 @@ the compute command was issued.  The value of the displacement will be
 .. note::
 
    Initial coordinates are stored in "unwrapped" form, by using the
-   image flags associated with each atom.  See the :doc:`dump custom <dump>` command for a discussion of "unwrapped" coordinates.
-   See the Atoms section of the :doc:`read_data <read_data>` command for a
-   discussion of image flags and how they are set for each atom.  You can
-   reset the image flags (e.g. to 0) before invoking this compute by
-   using the :doc:`set image <set>` command.
+   image flags associated with each atom.  See the :doc:`dump custom
+   <dump>` command for a discussion of "unwrapped" coordinates.  See
+   the Atoms section of the :doc:`read_data <read_data>` command for a
+   discussion of image flags and how they are set for each atom.  You
+   can reset the image flags (e.g. to 0) before invoking this compute
+   by using the :doc:`set image <set>` command.
 
 .. note::
 
diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst
index b89d17bc5a..f69f70daba 100644
--- a/doc/src/compute_pressure.rst
+++ b/doc/src/compute_pressure.rst
@@ -122,8 +122,11 @@ Output info
 This compute calculates a global scalar (the pressure) and a global
 vector of length 6 (pressure tensor), which can be accessed by indices
 1-6.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` doc page for an overview of LAMMPS output
-options.
+or vector values from a compute as input.  See the :doc:`Howto output
+<Howto_output>` doc page for an overview of LAMMPS output options.
+
+The ordering of values in the symmetric pressure tensor is as follows:
+pxx, pyy, pzz, pxy, pxz, pyz.
 
 The scalar and vector values calculated by this compute are
 "intensive".  The scalar and vector values will be in pressure
diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index e63f4b7b54..342c6ceb05 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -30,7 +30,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   compute 1 all reduce/chunk/atom mychunk min c_cluster
+   compute 1 all reduce/chunk mychunk min c_cluster
 
 Description
 """""""""""
diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst
index 08f1c5f1ba..393d3b2ffb 100644
--- a/doc/src/compute_stress_atom.rst
+++ b/doc/src/compute_stress_atom.rst
@@ -216,6 +216,11 @@ an identical manner to compute *stress/atom*.  See the :doc:`Howto
 output <Howto_output>` doc page for an overview of LAMMPS output
 options.
 
+The ordering of the 6 columns for *stress/atom* is as follows: xx, yy,
+zz, xy, xz, yz.  The ordering of the 9 columns for
+*centroid/stress/atom* is as follows: xx, yy, zz, xy, xz, yz, yx, zx,
+zy.
+
 The per-atom array values will be in pressure\*volume :doc:`units
 <units>` as discussed above.
 
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index 77e2568fce..f1c34b42fa 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -153,7 +153,7 @@ temp/chunk calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>
 
    compute cc1 all chunk/atom molecule
    compute myChunk all temp/chunk cc1 temp
-   fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+   fix 1 all ave/time 100 1 100 c_myChunk[1] file tmp.out mode vector
 
 ----------
 
diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst
index b69fd909f0..056b60c7aa 100644
--- a/doc/src/create_bonds.rst
+++ b/doc/src/create_bonds.rst
@@ -125,6 +125,16 @@ cannot appear in the neighbor list, to avoid creation of duplicate
 bonds.  The neighbor list for all atom type pairs must also extend to
 a distance that encompasses the *rmax* for new bonds to create.
 
+.. note::
+
+   If you want to create bonds between pairs of 1-3 or 1-4 atoms in
+   the current bond topology, then you need to use :doc:`special_bonds
+   lj 0 1 1 <special_bonds>` to insure those pairs appear in the
+   neighbor list.  They will not appear with the default special_bonds
+   settings which are zero for 1-2, 1-3, and 1-4 atoms.  1-3 or 1-4
+   atoms are those which are 2 hops or 3 hops apart in the bond
+   topology.
+
 An additional requirement for this style is that your system must be
 ready to perform a simulation.  This means, for example, that all
 :doc:`pair_style <pair_style>` coefficients be set via the
diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst
index f2f7a69f6c..0137066ff7 100644
--- a/doc/src/fix_addforce.rst
+++ b/doc/src/fix_addforce.rst
@@ -118,32 +118,38 @@ converge properly.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential "energy" inferred by the added force to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.  This is a fictitious quantity but is
-needed so that the :doc:`minimize <minimize>` command can include the
-forces added by this fix in a consistent manner.  I.e. there is a
-decrease in potential energy when atoms move in the direction of the
-added force.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy inferred by the added force to
+the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
+energy is a fictitious quantity but is needed so that the
+:doc:`minimize <minimize>` command can include the forces added by
+this fix in a consistent manner.  I.e. there is a decrease in
+potential energy when atoms move in the direction of the added force.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to the added forces on atoms to the
-system's virial as part of :doc:`thermodynamic output <thermo_style>`.
-The default is *virial no*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the added forces on atoms to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
-fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator the fix is adding its forces. Default is the outermost
-level.
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
 
 This fix computes a global scalar and a global 3-vector of forces,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar is the potential energy discussed above.  The vector is the
-total force on the group of atoms before the forces on individual
-atoms are changed by the fix.  The scalar and vector values calculated
-by this fix are "extensive".
+which can be accessed by various :doc:`output commands
+<Howto_output>`.  The scalar is the potential energy discussed above.
+The vector is the total force on the group of atoms before the forces
+on individual atoms are changed by the fix.  The scalar and vector
+values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_addtorque.rst b/doc/src/fix_addtorque.rst
index b716f94dc8..fbb957e547 100644
--- a/doc/src/fix_addtorque.rst
+++ b/doc/src/fix_addtorque.rst
@@ -55,13 +55,15 @@ Restart, fix_modify, output, run start/stop, minimize info
 
 No information about this fix is written to :doc:`binary restart files <restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential "energy" inferred by the added forces to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.  This is a fictitious quantity but is
-needed so that the :doc:`minimize <minimize>` command can include the
-forces added by this fix in a consistent manner.  I.e. there is a
-decrease in potential energy when atoms move in the direction of the
-added forces.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential "energy" inferred by the added torques
+to the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
+is a fictitious quantity but is needed so that the :doc:`minimize
+<minimize>` command can include the forces added by this fix in a
+consistent manner.  I.e. there is a decrease in potential energy when
+atoms move in the direction of the added forces.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by
 this fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
@@ -78,16 +80,28 @@ No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
 
 The forces due to this fix are imposed during an energy minimization,
-invoked by the :doc:`minimize <minimize>` command.  You should not
-specify force components with a variable that has time-dependence for
-use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.
+invoked by the :doc:`minimize <minimize>` command.
+
+.. note::
+
+   If you want the fictitious potential energy associated with the
+   added forces to be included in the total potential energy of the
+   system (the quantity being minimized), you MUST enable the
+   :doc:`fix_modify <fix_modify>` *energy* option for this fix.
+
+.. note::
+
+   You should not specify force components with a variable that has
+   time-dependence for use with a minimizer, since the minimizer
+   increments the timestep as the iteration count during the
+   minimization.
 
 Restrictions
 """"""""""""
 
 This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst
index 8e9ab0ceb2..25f85f6f6c 100644
--- a/doc/src/fix_atc.rst
+++ b/doc/src/fix_atc.rst
@@ -122,10 +122,22 @@ Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 No information about this fix is written to :doc:`binary restart files
-<restart>`.  The :doc:`fix_modify <fix_modify>` options relevant to this
-fix are listed below.  No global scalar or vector or per-atom quantities
-are stored by this fix for access by various :doc:`output commands
-<Howto_output>`.  No parameter of this fix can be used with the
+<restart>`.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is not supported by
+this fix, but this fix does add the kinetic energy imparted to atoms
+by the momentum coupling mode of the AtC package to the global
+potential energy of the system as part of :doc:`thermodynamic output
+<thermo_style>`.
+
+Additional :doc:`fix_modify <fix_modify>` options relevant to this
+fix are listed below.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the energy
+discussed in the previous paragraph.  The scalar value is "extensive".
+
+No parameter of this fix can be used with the
 *start/stop* keywords of the :doc:`run <run>` command.  This fix is not
 invoked during :doc:`energy minimization <minimize>`.
 
@@ -145,10 +157,10 @@ one, e.g. nve, nvt, etc. In addition, currently:
 Related commands
 """"""""""""""""
 
-After specifying this fix in your input script, several other
-:doc:`fix_modify <fix_modify>` commands are used to setup the problem,
-e.g. define the finite element mesh and prescribe initial and boundary
-conditions.
+After specifying this fix in your input script, several
+:doc:`fix_modify AtC <fix_modify>` commands are used to setup the
+problem, e.g. define the finite element mesh and prescribe initial and
+boundary conditions.  Each of these options has its own doc page.
 
 *fix_modify* commands for setup:
 
@@ -240,7 +252,8 @@ miscellaneous *fix_modify* commands:
 * :doc:`fix_modify AtC remove_species <atc_remove_species>`
 * :doc:`fix_modify AtC remove_molecule <atc_remove_molecule>`
 
-Note: a set of example input files with the attendant material files are included in the ``examples/USER/atc`` folders.
+Note: a set of example input files with the attendant material files
+are included in the ``examples/USER/atc`` folders.
 
 Default
 """""""
@@ -252,30 +265,52 @@ For detailed exposition of the theory and algorithms please see:
 
 .. _Wagner:
 
-**(Wagner)** Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An atomistic-to-continuum coupling method for heat transfer in solids." Special Issue of Computer Methods and Applied Mechanics (2008) 197:3351.
+**(Wagner)** Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An
+ atomistic-to-continuum coupling method for heat transfer in solids."
+ Special Issue of Computer Methods and Applied Mechanics (2008)
+ 197:3351.
 
 .. _Zimmeman2004:
 
-**(Zimmerman2004)** Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004), 12:S319.
+**(Zimmerman2004)** Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE;
+ Klein, PA; Bammann, DJ, "Calculation of stress in atomistic
+ simulation." Special Issue of Modelling and Simulation in Materials
+ Science and Engineering (2004), 12:S319.
 
 .. _Zimmerman2010:
 
-**(Zimmerman2010)** Zimmerman, JA; Jones, RE; Templeton, JA, "A material frame approach for evaluating continuum variables in atomistic simulations." Journal of Computational Physics (2010), 229:2364.
+**(Zimmerman2010)** Zimmerman, JA; Jones, RE; Templeton, JA, "A
+ material frame approach for evaluating continuum variables in
+ atomistic simulations." Journal of Computational Physics (2010),
+ 229:2364.
 
 .. _Templeton2010:
 
-**(Templeton2010)** Templeton, JA; Jones, RE; Wagner, GJ, "Application of a field-based method to spatially varying thermal transport problems in molecular dynamics." Modelling and Simulation in Materials Science and Engineering (2010), 18:085007.
+**(Templeton2010)** Templeton, JA; Jones, RE; Wagner, GJ, "Application
+ of a field-based method to spatially varying thermal transport
+ problems in molecular dynamics." Modelling and Simulation in
+ Materials Science and Engineering (2010), 18:085007.
 
 .. _Jones:
 
-**(Jones)** Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, JA, "Electron transport enhanced molecular dynamics for metals and semi-metals." International Journal for Numerical Methods in Engineering (2010), 83:940.
+**(Jones)** Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine,
+ JA, "Electron transport enhanced molecular dynamics for metals and
+ semi-metals." International Journal for Numerical Methods in
+ Engineering (2010), 83:940.
 
 .. _Templeton2011:
 
-**(Templeton2011)** Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, "A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling." Journal of Chemical Theory and Computation (2011), 7:1736.
+**(Templeton2011)** Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA;
+ Wong, BM, "A long-range electric field solver for molecular dynamics
+ based on atomistic-to-continuum modeling." Journal of Chemical Theory
+ and Computation (2011), 7:1736.
 
 .. _Mandadapu:
 
-**(Mandadapu)** Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization as a field variable from molecular dynamics simulations." Journal of Chemical Physics (2013), 139:054115.
+**(Mandadapu)** Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization
+ as a field variable from molecular dynamics simulations." Journal of
+ Chemical Physics (2013), 139:054115.
 
-Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes " The finite element method ", Dover 2003, for the basics of FE simulation.
+Please refer to the standard finite element (FE) texts, e.g. T.J.R
+Hughes " The finite element method ", Dover 2003, for the basics of FE
+simulation.
diff --git a/doc/src/fix_bocs.rst b/doc/src/fix_bocs.rst
index b5a00b2687..f4b3080cc0 100644
--- a/doc/src/fix_bocs.rst
+++ b/doc/src/fix_bocs.rst
@@ -75,6 +75,39 @@ Note that *V_avg* and *Coeff_i* should all be in the proper units, e.g. if you
 are using *units real*\ , *V_avg* should be in cubic angstroms, and the
 coefficients should all be in atmospheres \* cubic angstroms.
 
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+This fix writes the cumulative global energy change to :doc:`binary
+restart files <restart>`.  See the :doc:`read_restart <read_restart>`
+command for info on how to re-specify a fix in an input script that
+reads a restart file, so that the fix continues in an uninterrupted
+fashion.
+
+The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
+fix.  You can use it to assign a temperature :doc:`compute <compute>`
+you have defined to this fix which will be used in its thermostatting
+procedure, as described above.  For consistency, the group used by
+this fix and by the compute should be the same.
+
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+
+This fix can ramp its target temperature over multiple runs, using the
+*start* and *stop* keywords of the :doc:`run <run>` command.  See the
+:doc:`run <run>` command for details of how to do this.
+
+This fix is not invoked during :doc:`energy minimization <minimize>`.
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst
index 97717f59fc..5291aff81b 100644
--- a/doc/src/fix_bond_react.rst
+++ b/doc/src/fix_bond_react.rst
@@ -41,7 +41,7 @@ Syntax
 * template-ID(post-reacted) = ID of a molecule template containing post-reaction topology
 * map_file = name of file specifying corresponding atom-IDs in the pre- and post-reacted templates
 * zero or more individual keyword/value pairs may be appended to each react argument
-* individual_keyword = *prob* or *max_rxn* or *stabilize_steps* or *custom_charges*
+* individual_keyword = *prob* or *max_rxn* or *stabilize_steps* or *custom_charges* or *molecule* or *modify_create*
 
   .. parsed-literal::
 
@@ -59,6 +59,12 @@ Syntax
            off = allow both inter- and intramolecular reactions (default)
            inter = search for reactions between molecules with different IDs
            intra = search for reactions within the same molecule
+         *modify_create* keyword values
+           *fit* value = *all* or *fragmentID*
+             all = use all eligible atoms for create-atoms fit (default)
+             fragmentID = ID of molecule fragment used for create-atoms fit
+           *overlap* value = R
+             R = only insert atom/molecule if further than R from existing particles (distance units)
 
 Examples
 """"""""
@@ -89,7 +95,9 @@ documentation. Topology changes are defined in pre- and post-reaction
 molecule templates and can include creation and deletion of bonds,
 angles, dihedrals, impropers, bond types, angle types, dihedral types,
 atom types, or atomic charges. In addition, reaction by-products or
-other molecules can be identified and deleted.
+other molecules can be identified and deleted. Finally, atoms can be
+created and inserted at specific positions relative to the reaction
+site.
 
 Fix bond/react does not use quantum mechanical (eg. fix qmmm) or
 pairwise bond-order potential (eg. Tersoff or AIREBO) methods to
@@ -262,14 +270,14 @@ command page.
 
 The post-reacted molecule template contains a sample of the reaction
 site and its surrounding topology after the reaction has occurred. It
-must contain the same number of atoms as the pre-reacted template. A
-one-to-one correspondence between the atom IDs in the pre- and
-post-reacted templates is specified in the map file as described
-below. Note that during a reaction, an atom, bond, etc. type may
-change to one that was previously not present in the simulation. These
-new types must also be defined during the setup of a given simulation.
-A discussion of correctly handling this is also provided on the
-:doc:`molecule <molecule>` command page.
+must contain the same number of atoms as the pre-reacted template
+(unless there are created atoms). A one-to-one correspondence between
+the atom IDs in the pre- and post-reacted templates is specified in
+the map file as described below. Note that during a reaction, an atom,
+bond, etc. type may change to one that was previously not present in
+the simulation. These new types must also be defined during the setup
+of a given simulation. A discussion of correctly handling this is also
+provided on the :doc:`molecule <molecule>` command page.
 
 .. note::
 
@@ -283,7 +291,7 @@ A discussion of correctly handling this is also provided on the
 The map file is a text document with the following format:
 
 A map file has a header and a body. The header of map file the
-contains one mandatory keyword and four optional keywords. The
+contains one mandatory keyword and five optional keywords. The
 mandatory keyword is 'equivalences':
 
 .. parsed-literal::
@@ -296,11 +304,12 @@ The optional keywords are 'edgeIDs', 'deleteIDs', 'chiralIDs' and
 .. parsed-literal::
 
    N *edgeIDs* = # of edge atoms N in the pre-reacted molecule template
-   N *deleteIDs* = # of atoms N that are specified for deletion
-   N *chiralIDs* = # of specified chiral centers N
-   N *constraints* = # of specified reaction constraints N
+   N *deleteIDs* = # of atoms N that are deleted
+   N *createIDs* = # of atoms N that are created
+   N *chiralIDs* = # of chiral centers N
+   N *constraints* = # of reaction constraints N
 
-The body of the map file contains two mandatory sections and four
+The body of the map file contains two mandatory sections and five
 optional sections. The first mandatory section begins with the keyword
 'InitiatorIDs' and lists the two atom IDs of the initiator atom pair
 in the pre-reacted molecule template. The second mandatory section
@@ -313,8 +322,10 @@ the keyword 'EdgeIDs' and lists the atom IDs of edge atoms in the
 pre-reacted molecule template. The second optional section begins with
 the keyword 'DeleteIDs' and lists the atom IDs of pre-reaction
 template atoms to delete. The third optional section begins with the
+keyword 'CreateIDs' and lists the atom IDs of the post-reaction
+template atoms to create. The fourth optional section begins with the
 keyword 'ChiralIDs' lists the atom IDs of chiral atoms whose
-handedness should be enforced. The fourth optional section begins with
+handedness should be enforced. The fifth optional section begins with
 the keyword 'Constraints' and lists additional criteria that must be
 satisfied in order for the reaction to occur. Currently, there are
 five types of constraints available, as discussed below: 'distance',
@@ -353,6 +364,38 @@ A sample map file is given below:
 
 ----------
 
+A user-specified set of atoms can be deleted by listing their
+pre-reaction template IDs in the DeleteIDs section. A deleted atom
+must still be included in the post-reaction molecule template, in
+which it cannot be bonded to an atom that is not deleted. In addition
+to deleting unwanted reaction by-products, this feature can be used to
+remove specific topologies, such as small rings, that may be otherwise
+indistinguishable.
+
+Atoms can be created by listing their post-reaction template IDs in
+the CreateIDs section. A created atom should not be included in the
+pre-reaction template. The inserted positions of created atoms are
+determined by the coordinates of the post-reaction template, after
+optimal translation and rotation of the post-reaction template to the
+reaction site (using a fit with atoms that are neither created nor
+deleted). The *modify_create* keyword can be used to modify the
+default behavior when creating atoms. The *modify_create* keyword has
+two sub-keywords, *fit* and *overlap*. One or more of the sub-keywords
+may be used after the *modify_create* keyword. The *fit* sub-keyword
+can be used to specify which post-reaction atoms are used for the
+optimal translation and rotation of the post-reaction template. The
+*fragmentID* value of the *fit* sub-keyword must be the name of a
+molecule fragment defined in the post-reaction :doc:`molecule
+<molecule>` template, and only atoms in this fragment are used for the
+fit. Atoms are created only if no current atom in the simulation is
+within a distance R of any created atom, including the effect of
+periodic boundary conditions if applicable. R is defined by the
+*overlap* sub-keyword. Note that the default value for R is 0.0, which
+will allow atoms to strongly overlap if you are inserting where other
+atoms are present. The velocity of each created atom is initialized in
+a random direction with a magnitude calculated from the instantaneous
+temperature of the reaction site.
+
 The handedness of atoms that are chiral centers can be enforced by
 listing their IDs in the ChiralIDs section. A chiral atom must be
 bonded to four atoms with mutually different atom types. This feature
@@ -528,15 +571,6 @@ the same molecule ID are considered for the reaction.
 
 A few other considerations:
 
-Many reactions result in one or more atoms that are considered
-unwanted by-products. Therefore, bond/react provides the option to
-delete a user-specified set of atoms. These pre-reaction atoms are
-identified in the map file. A deleted atom must still be included in
-the post-reaction molecule template, in which it cannot be bonded to
-an atom that is not deleted. In addition to deleting unwanted reaction
-by-products, this feature can be used to remove specific topologies,
-such as small rings, that may be otherwise indistinguishable.
-
 Optionally, you can enforce additional behaviors on reacting atoms.
 For example, it may be beneficial to force reacting atoms to remain at
 a certain temperature. For this, you can use the internally-created
@@ -610,14 +644,14 @@ Default
 """""""
 
 The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60,
-reset_mol_ids = yes, custom_charges = no, molecule = off
+reset_mol_ids = yes, custom_charges = no, molecule = off, modify_create = no
 
 ----------
 
 .. _Gissinger:
 
-**(Gissinger)** Gissinger, Jensen and Wise, Polymer, 128, 211-217 (2017).
+**(Gissinger2017)** Gissinger, Jensen and Wise, Polymer, 128, 211-217 (2017).
 
 .. _Gissinger2020:
 
-**(Gissinger)** Gissinger, Jensen and Wise, Macromolecules, 53, 22, 9953-9961 (2020).
+**(Gissinger2020)** Gissinger, Jensen and Wise, Macromolecules, 53, 22, 9953-9961 (2020).
diff --git a/doc/src/fix_client_md.rst b/doc/src/fix_client_md.rst
index 0200966a34..3bcc6bdaa5 100644
--- a/doc/src/fix_client_md.rst
+++ b/doc/src/fix_client_md.rst
@@ -47,14 +47,15 @@ for running *ab initio* MD with quantum forces.
 The group associated with this fix is ignored.
 
 The protocol and :doc:`units <units>` for message format and content
-that LAMMPS exchanges with the server code is defined on the :doc:`server md <server_md>` doc page.
+that LAMMPS exchanges with the server code is defined on the
+:doc:`server md <server_md>` doc page.
 
 Note that when using LAMMPS as an MD client, your LAMMPS input script
 should not normally contain force field commands, like a
 :doc:`pair_style <pair_style>`, :doc:`bond_style <bond_style>`, or
-:doc:`kspace_style <kspace_style>` command.  However it is possible for
-a server code to only compute a portion of the full force-field, while
-LAMMPS computes the remaining part.  Your LAMMPS script can also
+:doc:`kspace_style <kspace_style>` command.  However it is possible
+for a server code to only compute a portion of the full force-field,
+while LAMMPS computes the remaining part.  Your LAMMPS script can also
 specify boundary conditions or force constraints in the usual way,
 which will be added to the per-atom forces returned by the server
 code.
@@ -69,16 +70,21 @@ LAMMPS and another code in tandem to perform a coupled simulation.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential energy computed by the server application to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy set by the server application to
+the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy yes <fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the server application's contribution to the system's
-virial as part of :doc:`thermodynamic output <thermo_style>`.  The
-default is *virial yes*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution computed by the server application to
+the global pressure of the system via the :doc:`compute pressure
+<compute_pressure>` command.  This can be accessed by
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify virial yes <fix_modify>`.
 
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
@@ -86,13 +92,16 @@ energy discussed above.  The scalar value calculated by this fix is
 "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.
+
+This fix is not invoked during :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
 
 This fix is part of the MESSAGE package.  It is only enabled if LAMMPS
-was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 A script that uses this command must also use the
 :doc:`message <message>` command to setup and shut down the messaging
diff --git a/doc/src/fix_cmap.rst b/doc/src/fix_cmap.rst
index 14e83f49e6..892fd4ab41 100644
--- a/doc/src/fix_cmap.rst
+++ b/doc/src/fix_cmap.rst
@@ -29,11 +29,12 @@ Description
 This command enables CMAP cross-terms to be added to simulations which
 use the CHARMM force field.  These are relevant for any CHARMM model
 of a peptide or protein sequences that is 3 or more amino-acid
-residues long; see :ref:`(Buck) <Buck>` and :ref:`(Brooks) <Brooks2>` for details,
-including the analytic energy expressions for CMAP interactions.  The
-CMAP cross-terms add additional potential energy contributions to pairs
-of overlapping phi-psi dihedrals of amino-acids, which are important
-to properly represent their conformational behavior.
+residues long; see :ref:`(Buck) <Buck>` and :ref:`(Brooks) <Brooks2>`
+for details, including the analytic energy expressions for CMAP
+interactions.  The CMAP cross-terms add additional potential energy
+contributions to pairs of overlapping phi-psi dihedrals of
+amino-acids, which are important to properly represent their
+conformational behavior.
 
 The examples/cmap directory has a sample input script and data file
 for a small peptide, that illustrates use of the fix cmap command.
@@ -93,19 +94,27 @@ the note below about how to include the CMAP energy when performing an
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the list of CMAP cross-terms to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>` command
+This fix writes the list of CMAP cross-terms to :doc:`binary restart
+files <restart>`.  See the :doc:`read_restart <read_restart>` command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
 uninterrupted fashion.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential "energy" of the CMAP interactions system's
-potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy of the CMAP interactions to both
+the global potential energy and peratom potential energies of the
+system as part of :doc:`thermodynamic output <thermo_style>` or
+output by the :doc:`compute pe/atom <compute_pe_atom>` command.  The
+default setting for this fix is :doc:`fix_modify energy yes
+<fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to the interaction between atoms to
-the system's virial as part of :doc:`thermodynamic output <thermo_style>`.
-The default is *virial yes*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the CMAP interactions to both
+the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
@@ -121,8 +130,8 @@ invoked by the :doc:`minimize <minimize>` command.
 .. note::
 
    If you want the potential energy associated with the CMAP terms
-   forces to be included in the total potential energy of the system (the
-   quantity being minimized), you MUST enable the
+   forces to be included in the total potential energy of the system
+   (the quantity being minimized), you MUST not disable the
    :doc:`fix_modify <fix_modify>` *energy* option for this fix.
 
 Restrictions
diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst
index fbc39f3f2f..3f503410d3 100644
--- a/doc/src/fix_colvars.rst
+++ b/doc/src/fix_colvars.rst
@@ -35,12 +35,12 @@ Examples
 Description
 """""""""""
 
-This fix interfaces LAMMPS to the collective variables "Colvars"
-library, which allows to calculate potentials of mean force
-(PMFs) for any set of colvars, using different sampling methods:
-currently implemented are the Adaptive Biasing Force (ABF) method,
-metadynamics, Steered Molecular Dynamics (SMD) and Umbrella Sampling
-(US) via a flexible harmonic restraint bias.
+This fix interfaces LAMMPS to the collective variables (Colvars)
+library, which allows to calculate potentials of mean force (PMFs) for
+any set of colvars, using different sampling methods: currently
+implemented are the Adaptive Biasing Force (ABF) method, metadynamics,
+Steered Molecular Dynamics (SMD) and Umbrella Sampling (US) via a
+flexible harmonic restraint bias.
 
 This documentation describes only the fix colvars command itself and
 LAMMPS specific parts of the code.  The full documentation of the
@@ -98,9 +98,11 @@ This fix writes the current status of the colvars module into
 mode status file that is written by the colvars module itself and the
 kind of information in both files is identical.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change from the biasing force added by the fix
-to the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy change from the biasing force added by
+Colvars to the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy no <fix_modify>`.
 
 The *fix_modify configfile <config file>* option allows to add settings
 from an additional config file to the colvars module. This option can
@@ -113,15 +115,16 @@ in a pair of double quotes ("), or can span multiple lines when bracketed
 by a pair of triple double quotes (""", like python embedded documentation).
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".
+:doc:`output commands <Howto_output>`.  The scalar is the Colvars
+energy mentioned above.  The scalar value calculated by this fix is
+"extensive".
 
 Restrictions
 """"""""""""
 
 This fix is part of the USER-COLVARS package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 There can only be one colvars fix active at a time. Since the interface
 communicates only the minimum amount of information and colvars module
diff --git a/doc/src/fix_efield.rst b/doc/src/fix_efield.rst
index 227e048c8c..86dcda9bc5 100644
--- a/doc/src/fix_efield.rst
+++ b/doc/src/fix_efield.rst
@@ -100,9 +100,9 @@ minimize the orientation of dipoles in an applied electric field.
 
 The *energy* keyword specifies the name of an atom-style
 :doc:`variable <variable>` which is used to compute the energy of each
-atom as function of its position.  Like variables used for *ex*\ , *ey*\ ,
-*ez*\ , the energy variable is specified as v_name, where name is the
-variable name.
+atom as function of its position.  Like variables used for *ex*\ ,
+*ey*\ , *ez*\ , the energy variable is specified as v_name, where name
+is the variable name.
 
 Note that when the *energy* keyword is used during an energy
 minimization, you must insure that the formula defined for the
@@ -117,31 +117,38 @@ minimization will not converge properly.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential "energy" inferred by the added force due to
-the electric field to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.  This is a fictitious
-quantity but is needed so that the :doc:`minimize <minimize>` command
-can include the forces added by this fix in a consistent manner.
-I.e. there is a decrease in potential energy when atoms move in the
-direction of the added force due to the electric field.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy inferred by the added force due
+to the electric field to the global potential energy of the system as
+part of :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify energy no <fix_modify>`.
+Note that this energy is a fictitious quantity but is needed so that
+the :doc:`minimize <minimize>` command can include the forces added by
+this fix in a consistent manner.  I.e. there is a decrease in
+potential energy when atoms move in the direction of the added force
+due to the electric field.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to the added forces on atoms to the
-system's virial as part of :doc:`thermodynamic output <thermo_style>`.
-The default is *virial no*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the added forces on atoms to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
-fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator the fix adding its forces. Default is the outermost level.
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix adding its forces. Default is the
+outermost level.
 
 This fix computes a global scalar and a global 3-vector of forces,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar is the potential energy discussed above.  The vector is the
-total force added to the group of atoms.  The scalar and vector values
-calculated by this fix are "extensive".
+which can be accessed by various :doc:`output commands
+<Howto_output>`.  The scalar is the potential energy discussed above.
+The vector is the total force added to the group of atoms.  The scalar
+and vector values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_external.rst b/doc/src/fix_external.rst
index fb71888025..938b798ddf 100644
--- a/doc/src/fix_external.rst
+++ b/doc/src/fix_external.rst
@@ -84,7 +84,8 @@ code `Quest <quest_>`_.
 
 If mode is *pf/array* then the fix simply stores force values in an
 array.  The fix adds these forces to each atom in the group, once
-every *Napply* steps, similar to the way the :doc:`fix addforce <fix_addforce>` command works.
+every *Napply* steps, similar to the way the :doc:`fix addforce
+<fix_addforce>` command works.
 
 The name of the public force array provided by the FixExternal
 class is
@@ -150,19 +151,27 @@ of properties that the caller code may want to communicate  to LAMMPS
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential "energy" set by the external driver to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.  This is a fictitious quantity but is
-needed so that the :doc:`minimize <minimize>` command can include the
-forces added by this fix in a consistent manner.  I.e. there is a
-decrease in potential energy when atoms move in the direction of the
-added force.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy set by the external driver to
+both the global potential energy and peratom potential energies of the
+system as part of :doc:`thermodynamic output <thermo_style>` or output
+by the :doc:`compute pe/atom <compute_pe_atom>` command.  The default
+setting for this fix is :doc:`fix_modify energy yes <fix_modify>`.
+Note that this energy may be a fictitious quantity but it is needed so
+that the :doc:`minimize <minimize>` command can include the forces
+added by this fix in a consistent manner.  I.e. there is a decrease in
+potential energy when atoms move in the direction of the added force.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to the interactions computed by the
-external program to the system's virial as part of :doc:`thermodynamic output <thermo_style>`. The default is *virial yes*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution computed by the external program to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
@@ -178,7 +187,7 @@ invoked by the :doc:`minimize <minimize>` command.
 
    If you want the fictitious potential energy associated with the
    added forces to be included in the total potential energy of the
-   system (the quantity being minimized), you MUST enable the
+   system (the quantity being minimized), you MUST not disable the
    :doc:`fix_modify <fix_modify>` *energy* option for this fix.
 
 Restrictions
diff --git a/doc/src/fix_ffl.rst b/doc/src/fix_ffl.rst
index 3888c439c5..0bfdaf87c9 100644
--- a/doc/src/fix_ffl.rst
+++ b/doc/src/fix_ffl.rst
@@ -76,28 +76,31 @@ Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 The instantaneous values of the extended variables are written to
-:doc:`binary restart files <restart>`.  Because the state of the random
-number generator is not saved in restart files, this means you cannot
-do "exact" restarts with this fix, where the simulation continues on
-the same as if no restart had taken place. However, in a statistical
-sense, a restarted simulation should produce the same behavior.
-Note however that you should use a different seed each time you
-restart, otherwise the same sequence of random numbers will be used
-each time, which might lead to stochastic synchronization and
+:doc:`binary restart files <restart>`.  Because the state of the
+random number generator is not saved in restart files, this means you
+cannot do "exact" restarts with this fix, where the simulation
+continues on the same as if no restart had taken place. However, in a
+statistical sense, a restarted simulation should produce the same
+behavior.  Note however that you should use a different seed each time
+you restart, otherwise the same sequence of random numbers will be
+used each time, which might lead to stochastic synchronization and
 subtle artifacts in the sampling.
 
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+
 This fix can ramp its target temperature over multiple runs, using the
 *start* and *stop* keywords of the :doc:`run <run>` command.  See the
 :doc:`run <run>` command for details of how to do this.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Langevin thermostatting to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
-
-This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".
+This fix is not invoked during :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_flow_gauss.rst b/doc/src/fix_flow_gauss.rst
index b40fefff0e..67a0218c9b 100644
--- a/doc/src/fix_flow_gauss.rst
+++ b/doc/src/fix_flow_gauss.rst
@@ -55,17 +55,22 @@ momentum.
 GD applies an external fluctuating gravitational field that acts as a
 driving force to keep the system away from equilibrium. To maintain
 steady state, a profile-unbiased thermostat must be implemented to
-dissipate the heat that is added by the driving force. :doc:`Compute temp/profile <compute_temp_profile>` can be used to implement a
+dissipate the heat that is added by the driving force. :doc:`Compute
+temp/profile <compute_temp_profile>` can be used to implement a
 profile-unbiased thermostat.
 
 A common use of this fix is to compute a pressure drop across a pipe,
 pore, or membrane. The pressure profile can be computed in LAMMPS with
-:doc:`compute stress/atom <compute_stress_atom>` and :doc:`fix ave/chunk <fix_ave_chunk>`, or with the hardy method in :doc:`fix atc <fix_atc>`. Note that the simple :doc:`compute stress/atom <compute_stress_atom>` method is only accurate away
-from inhomogeneities in the fluid, such as fixed wall atoms. Further,
-the computed pressure profile must be corrected for the acceleration
+:doc:`compute stress/atom <compute_stress_atom>` and :doc:`fix
+ave/chunk <fix_ave_chunk>`, or with the hardy method in :doc:`fix atc
+<fix_atc>`. Note that the simple :doc:`compute stress/atom
+<compute_stress_atom>` method is only accurate away from
+inhomogeneities in the fluid, such as fixed wall atoms. Further, the
+computed pressure profile must be corrected for the acceleration
 applied by GD before computing a pressure drop or comparing it to
-other methods, such as the pump method :ref:`(Zhu) <Zhu>`. The pressure
-correction is discussed and described in :ref:`(Strong) <Strong>`.
+other methods, such as the pump method :ref:`(Zhu) <Zhu>`. The
+pressure correction is discussed and described in :ref:`(Strong)
+<Strong>`.
 
 For a complete example including the considerations discussed
 above, see the examples/USER/flow_gauss directory.
@@ -102,14 +107,15 @@ computed by the fix will return zero.
    of wall atoms fixed, such as :doc:`fix spring/self <fix_spring_self>`.
 
 If this fix is used in a simulation with the :doc:`rRESPA <run_style>`
-integrator, the applied acceleration must be computed and applied at the same
-rRESPA level as the interactions between the flowing fluid and the obstacle.
-The rRESPA level at which the acceleration is applied can be changed using
-the :doc:`fix_modify <fix_modify>` *respa* option discussed below. If the
-flowing fluid and the obstacle interact through multiple interactions that are
-computed at different rRESPA levels, then there must be a separate flow/gauss
-fix for each level. For example, if the flowing fluid and obstacle interact
-through pairwise and long-range Coulomb interactions, which are computed at
+integrator, the applied acceleration must be computed and applied at
+the same rRESPA level as the interactions between the flowing fluid
+and the obstacle.  The rRESPA level at which the acceleration is
+applied can be changed using the :doc:`fix_modify <fix_modify>`
+*respa* option discussed below. If the flowing fluid and the obstacle
+interact through multiple interactions that are computed at different
+rRESPA levels, then there must be a separate flow/gauss fix for each
+level. For example, if the flowing fluid and obstacle interact through
+pairwise and long-range Coulomb interactions, which are computed at
 rRESPA levels 3 and 4, respectively, then there must be two separate
 flow/gauss fixes, one that specifies *fix_modify respa 3* and one with
 *fix_modify respa 4*.
@@ -119,38 +125,49 @@ flow/gauss fixes, one that specifies *fix_modify respa 3* and one with
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
-
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to subtract the work done from the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy added by the fix to the global
+potential energy of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+energy no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
-fix. This allows the user to set at which level of the :doc:`rRESPA <run_style>`
-integrator the fix computes and adds the external acceleration. Default is the
-outermost level.
+fix. This allows the user to set at which level of the :doc:`rRESPA
+<run_style>` integrator the fix computes and adds the external
+acceleration. Default is the outermost level.
 
 This fix computes a global scalar and a global 3-vector of forces,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar is the negative of the work done on the system, see above
-discussion.  The vector is the total force that this fix applied to
-the group of atoms on the current timestep.  The scalar and vector
-values calculated by this fix are "extensive".
+which can be accessed by various :doc:`output commands
+<Howto_output>`.  The scalar is the negative of the work done on the
+system, see the discussion above.  It is only calculated if the
+*energy* keyword is enabled or :doc:`fix_modify energy yes
+<fix_modify>` is set.
+
+The vector is the total force that this fix applied to the group of
+atoms on the current timestep.  The scalar and vector values
+calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
 
+This fix is not invoked during :doc:`energy minimization <minimize>`.
+
 Restrictions
 """"""""""""
- none
+
+This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 Related commands
 """"""""""""""""
 
-:doc:`fix addforce <fix_addforce>`, :doc:`compute temp/profile <compute_temp_profile>`, :doc:`velocity <velocity>`
+:doc:`fix addforce <fix_addforce>`,
+:doc:`compute temp/profile <compute_temp_profile>`,
+:doc:`velocity <velocity>`
 
 Default
 """""""
diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index 8ea84303bc..894e4ec4b1 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -398,12 +398,13 @@ adds all inserted atoms of the specified type to the
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the fix to :doc:`binary restart files <restart>`.  This includes information about the random
-number generator seed, the next timestep for MC exchanges,  the number
-of MC step attempts and successes etc.  See
-the :doc:`read_restart <read_restart>` command for info on how to
-re-specify a fix in an input script that reads a restart file, so that
-the operation of the fix continues in an uninterrupted fashion.
+This fix writes the state of the fix to :doc:`binary restart files
+<restart>`.  This includes information about the random number
+generator seed, the next timestep for MC exchanges, the number of MC
+step attempts and successes etc.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
 .. note::
 
@@ -411,8 +412,8 @@ the operation of the fix continues in an uninterrupted fashion.
    after reading the restart with :doc:`reset_timestep <reset_timestep>`.
    The fix will try to detect it and stop with an error.
 
-None of the :doc:`fix_modify <fix_modify>` options are relevant to this
-fix.
+None of the :doc:`fix_modify <fix_modify>` options are relevant to
+this fix.
 
 This fix computes a global vector of length 8, which can be accessed
 by various :doc:`output commands <Howto_output>`.  The vector values are
@@ -430,7 +431,8 @@ the following global cumulative quantities:
 The vector values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_gle.rst b/doc/src/fix_gle.rst
index 1f14c7245d..a341e0fa08 100644
--- a/doc/src/fix_gle.rst
+++ b/doc/src/fix_gle.rst
@@ -103,28 +103,31 @@ Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 The instantaneous values of the extended variables are written to
-:doc:`binary restart files <restart>`.  Because the state of the random
-number generator is not saved in restart files, this means you cannot
-do "exact" restarts with this fix, where the simulation continues on
-the same as if no restart had taken place. However, in a statistical
-sense, a restarted simulation should produce the same behavior.
-Note however that you should use a different seed each time you
-restart, otherwise the same sequence of random numbers will be used
-each time, which might lead to stochastic synchronization and
+:doc:`binary restart files <restart>`.  Because the state of the
+random number generator is not saved in restart files, this means you
+cannot do "exact" restarts with this fix, where the simulation
+continues on the same as if no restart had taken place. However, in a
+statistical sense, a restarted simulation should produce the same
+behavior.  Note however that you should use a different seed each time
+you restart, otherwise the same sequence of random numbers will be
+used each time, which might lead to stochastic synchronization and
 subtle artifacts in the sampling.
 
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+
 This fix can ramp its target temperature over multiple runs, using the
 *start* and *stop* keywords of the :doc:`run <run>` command.  See the
 :doc:`run <run>` command for details of how to do this.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Langevin thermostatting to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
-
-This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".
+This fix is not invoked during :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_gravity.rst b/doc/src/fix_gravity.rst
index a163eb4ab2..bd585b1312 100644
--- a/doc/src/fix_gravity.rst
+++ b/doc/src/fix_gravity.rst
@@ -103,23 +103,27 @@ Restart, fix_modify, output, run start/stop, minimize info
 
 No information about this fix is written to :doc:`binary restart files <restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the gravitational potential energy of the system to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the gravitational potential energy of the system to
+the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
-fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator the fix is adding its forces. Default is the outermost level.
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  This scalar is the gravitational
-potential energy of the particles in the defined field, namely mass \*
-(g dot x) for each particles, where x and mass are the particles
-position and mass, and g is the gravitational field.  The scalar value
-calculated by this fix is "extensive".
+:doc:`output commands <Howto_output>`.  This scalar is the
+gravitational potential energy of the particles in the defined field,
+namely mass \* (g dot x) for each particles, where x and mass are the
+particles position and mass, and g is the gravitational field.  The
+scalar value calculated by this fix is "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_hyper_global.rst b/doc/src/fix_hyper_global.rst
index 52f542f647..0b46616c5e 100644
--- a/doc/src/fix_hyper_global.rst
+++ b/doc/src/fix_hyper_global.rst
@@ -200,16 +200,20 @@ algorithm.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy of the bias potential to the system's
-potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy of the bias potential to the global
+potential energy of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+energy no <fix_modify>`.
 
-This fix computes a global scalar and global vector of length 12, which
-can be accessed by various :doc:`output commands <Howto_output>`.  The
-scalar is the magnitude of the bias potential (energy units) applied on
-the current timestep.  The vector stores the following quantities:
+This fix computes a global scalar and global vector of length 12,
+which can be accessed by various :doc:`output commands
+<Howto_output>`.  The scalar is the magnitude of the bias potential
+(energy units) applied on the current timestep.  The vector stores the
+following quantities:
 
 * 1 = boost factor on this step (unitless)
 * 2 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
@@ -253,7 +257,8 @@ The scalar and vector values calculated by this fix are all
 "intensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst
index da197cad20..90238e0b4a 100644
--- a/doc/src/fix_hyper_local.rst
+++ b/doc/src/fix_hyper_local.rst
@@ -370,15 +370,17 @@ Restart, fix_modify, output, run start/stop, minimize info
 
 No information about this fix is written to :doc:`binary restart files <restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy of the bias potential to the system's potential
-energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy of the bias potential to the global
+potential energy of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+energy no <fix_modify>`.
 
 This fix computes a global scalar and global vector of length 28,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar is the magnitude of the bias potential (energy units)
-applied on the current timestep, summed over all biased bonds.  The
-vector stores the following quantities:
+which can be accessed by various :doc:`output commands
+<Howto_output>`.  The scalar is the magnitude of the bias potential
+(energy units) applied on the current timestep, summed over all biased
+bonds.  The vector stores the following quantities:
 
 * 1 = average boost for all bonds on this step (unitless)
 * 2 = # of biased bonds on this step
@@ -510,8 +512,8 @@ Value 27 computes the average boost for biased bonds only on this step.
 Value 28 is the count of bonds with an absolute value of strain >= q
 on this step.
 
-The scalar and vector values calculated by this fix are all
-"intensive".
+The scalar value is an "extensive" quantity since it grows with the
+system size; the vector values are all "intensive".
 
 This fix also computes a local vector of length the number of bonds
 currently in the system.  The value for each bond is its :math:`C_{ij}`
@@ -524,7 +526,8 @@ close to 1.0, which indicates a good choice of :math:`V^{max}`.
 The local values calculated by this fix are unitless.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_indent.rst b/doc/src/fix_indent.rst
index 2a77e27268..e9dab5141f 100644
--- a/doc/src/fix_indent.rst
+++ b/doc/src/fix_indent.rst
@@ -179,20 +179,25 @@ contains *xlat*\ , *ylat*\ , *zlat* keywords of the
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy of interaction between atoms and the indenter to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.  The energy of each particle interacting
-with the indenter is K/3 (r - R)\^3.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy of interaction between atoms and the
+indenter to the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy no <fix_modify>`. The energy of
+each particle interacting with the indenter is K/3 (r - R)\^3.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
-fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator the fix is adding its forces. Default is the outermost level.
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
 
 This fix computes a global scalar energy and a global 3-vector of
-forces (on the indenter), which can be accessed by various :doc:`output commands <Howto_output>`.  The scalar and vector values calculated
-by this fix are "extensive".
+forces (on the indenter), which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar and vector values
+calculated by this fix are "extensive".
 
 The forces due to this fix are imposed during an energy minimization,
 invoked by the :doc:`minimize <minimize>` command.  Note that if you
@@ -204,10 +209,10 @@ check if you have done this.
 
 .. note::
 
-   If you want the atom/indenter interaction energy to be included
-   in the total potential energy of the system (the quantity being
-   minimized), you must enable the :doc:`fix_modify <fix_modify>` *energy*
-   option for this fix.
+   If you want the atom/indenter interaction energy to be included in
+   the total potential energy of the system (the quantity being
+   minimized), you must enable the :doc:`fix_modify <fix_modify>`
+   *energy* option for this fix.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst
index e31434247f..918573fc6b 100644
--- a/doc/src/fix_langevin.rst
+++ b/doc/src/fix_langevin.rst
@@ -230,7 +230,7 @@ conservation.
 
 .. note::
 
-   this accumulated energy does NOT include kinetic energy removed
+   This accumulated energy does NOT include kinetic energy removed
    by the *zero* flag. LAMMPS will print a warning when both options are
    active.
 
@@ -244,7 +244,8 @@ to zero by subtracting off an equal part of it from each atom in the
 group.  As a result, the center-of-mass of a system with zero initial
 momentum will not drift over time.
 
-The keyword *gjf* can be used to run the :ref:`Gronbech-Jensen/Farago <Gronbech-Jensen>` time-discretization of the Langevin model.  As
+The keyword *gjf* can be used to run the :ref:`Gronbech-Jensen/Farago
+<Gronbech-Jensen>` time-discretization of the Langevin model.  As
 described in the papers cited below, the purpose of this method is to
 enable longer timesteps to be used (up to the numerical stability
 limit of the integrator), while still producing the correct Boltzmann
@@ -252,19 +253,20 @@ distribution of atom positions.
 
 The current implementation provides the user with the option to output
 the velocity in one of two forms: *vfull* or *vhalf*\ , which replaces
-the outdated option *yes*\ . The *gjf* option *vfull* outputs the on-site
-velocity given in :ref:`Gronbech-Jensen/Farago <Gronbech-Jensen>`; this velocity
-is shown to be systematically lower than the target temperature by a small
-amount, which grows quadratically with the timestep.
-The *gjf* option *vhalf* outputs the 2GJ half-step velocity given in
-:ref:`Gronbech Jensen/Gronbech-Jensen <2Gronbech-Jensen>`; for linear systems,
-this velocity is shown to not have any statistical errors for any stable time step.
-An overview of statistically correct Boltzmann and Maxwell-Boltzmann
-sampling of true on-site and true half-step velocities is given in
-:ref:`Gronbech-Jensen <1Gronbech-Jensen>`.
-Regardless of the choice of output velocity, the sampling of the configurational
-distribution of atom positions is the same, and linearly consistent with the
-target temperature.
+the outdated option *yes*\ . The *gjf* option *vfull* outputs the
+on-site velocity given in :ref:`Gronbech-Jensen/Farago
+<Gronbech-Jensen>`; this velocity is shown to be systematically lower
+than the target temperature by a small amount, which grows
+quadratically with the timestep.  The *gjf* option *vhalf* outputs the
+2GJ half-step velocity given in :ref:`Gronbech Jensen/Gronbech-Jensen
+<2Gronbech-Jensen>`; for linear systems, this velocity is shown to not
+have any statistical errors for any stable time step.  An overview of
+statistically correct Boltzmann and Maxwell-Boltzmann sampling of true
+on-site and true half-step velocities is given in
+:ref:`Gronbech-Jensen <1Gronbech-Jensen>`.  Regardless of the choice
+of output velocity, the sampling of the configurational distribution
+of atom positions is the same, and linearly consistent with the target
+temperature.
 
 ----------
 
@@ -287,16 +289,18 @@ you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
 this fix and by the compute should be the same.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Langevin thermostatting to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.  Note that use of this option requires
-setting the *tally* keyword to *yes*\ .
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*\ , but only if the *tally* keyword to set to
+*yes*\ .  See the :doc:`thermo_style <thermo_style>` doc page for
+details.
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".  Note that calculation of this quantity requires
-setting the *tally* keyword to *yes*\ .
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+Note that calculation of this quantity also requires setting the
+*tally* keyword to *yes*\ .
 
 This fix can ramp its target temperature over multiple runs, using the
 *start* and *stop* keywords of the :doc:`run <run>` command.  See the
diff --git a/doc/src/fix_langevin_eff.rst b/doc/src/fix_langevin_eff.rst
index 29df472d83..c6fd1b0b40 100644
--- a/doc/src/fix_langevin_eff.rst
+++ b/doc/src/fix_langevin_eff.rst
@@ -81,16 +81,18 @@ you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
 this fix and by the compute should be the same.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Langevin thermostatting to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.  Note that use of this option requires
-setting the *tally* keyword to *yes*\ .
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*\ , but only if the *tally* keyword to set to
+*yes*\ .  See the :doc:`thermo_style <thermo_style>` doc page for
+details.
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".  Note that calculation of this quantity requires
-setting the *tally* keyword to *yes*\ .
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+Note that calculation of this quantity also requires setting the
+*tally* keyword to *yes*\ .
 
 This fix can ramp its target temperature over multiple runs, using the
 *start* and *stop* keywords of the :doc:`run <run>` command.  See the
diff --git a/doc/src/fix_latte.rst b/doc/src/fix_latte.rst
index 0d6488af26..58a8ddbe20 100644
--- a/doc/src/fix_latte.rst
+++ b/doc/src/fix_latte.rst
@@ -107,16 +107,27 @@ larger system sizes and longer time scales
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential energy computed by LATTE to the system's
-potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy computed by LATTE to the global
+potential energy of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+energy yes <fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the LATTE DFTB contribution to the system's virial as part
-of :doc:`thermodynamic output <thermo_style>`.  The default is *virial
-yes*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution compute by LATTE to the global
+pressure of the system via the :doc:`compute pressure
+<compute_pressure>` command.  This can be accessed by
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution computed by LATTE to the global
+pressure of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+virial yes <fix_modify>`.
 
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
@@ -127,20 +138,22 @@ No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
 
 The DFTB forces computed by LATTE via this fix are imposed during an
-energy minimization, invoked by the :doc:`minimize <minimize>` command.
+energy minimization, invoked by the :doc:`minimize <minimize>`
+command.
 
 .. note::
 
    If you want the potential energy associated with the DFTB
    forces to be included in the total potential energy of the system (the
-   quantity being minimized), you MUST enable the
+   quantity being minimized), you MUST not disable the
    :doc:`fix_modify <fix_modify>` *energy* option for this fix.
 
 Restrictions
 """"""""""""
 
 This fix is part of the LATTE package.  It is only enabled if LAMMPS
-was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 You must use metal units, as set by the :doc:`units <units>` command to
 use this fix.
diff --git a/doc/src/fix_lb_rigid_pc_sphere.rst b/doc/src/fix_lb_rigid_pc_sphere.rst
index 66b5f5f8d5..b6a19c98d5 100644
--- a/doc/src/fix_lb_rigid_pc_sphere.rst
+++ b/doc/src/fix_lb_rigid_pc_sphere.rst
@@ -50,7 +50,8 @@ This fix is based on the :doc:`fix rigid <fix_rigid>` command, and was
 created to be used in place of that fix, to integrate the equations of
 motion of spherical rigid bodies when a lattice-Boltzmann fluid is
 present with a user-specified value of the force-coupling constant.
-The fix uses the integration algorithm described in :ref:`Mackay et al. <Mackay>` to update the positions, velocities, and orientations of
+The fix uses the integration algorithm described in :ref:`Mackay et
+al. <Mackay>` to update the positions, velocities, and orientations of
 a set of spherical rigid bodies experiencing velocity dependent
 hydrodynamic forces.  The spherical bodies are assumed to rotate as
 solid, uniform density spheres, with moments of inertia calculated
@@ -88,9 +89,18 @@ Restart, fix_modify, output, run start/stop, minimize info
 No information about the *rigid* and *rigid/nve* fixes are written to
 :doc:`binary restart files <restart>`.
 
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the added forces on atoms to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
 Similar to the :doc:`fix rigid <fix_rigid>` command: The rigid fix
-computes a global scalar which can be accessed by various :doc:`output commands <Howto_output>`.  The scalar value calculated by these
-fixes is "intensive".  The scalar is the current temperature of the
+computes a global scalar which can be accessed by various :doc:`output
+commands <Howto_output>`.  The scalar value calculated by these fixes
+is "intensive".  The scalar is the current temperature of the
 collection of rigid bodies.  This is averaged over all rigid bodies
 and their translational and rotational degrees of freedom.  The
 translational energy of a rigid body is 1/2 m v\^2, where m = total
@@ -130,7 +140,8 @@ Restrictions
 """"""""""""
 
 This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 Can only be used if a lattice-Boltzmann fluid has been created via the
 :doc:`fix lb/fluid <fix_lb_fluid>` command, and must come after this
diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst
index 604b63550c..a6bac6ac44 100644
--- a/doc/src/fix_modify.rst
+++ b/doc/src/fix_modify.rst
@@ -59,43 +59,58 @@ define their own compute by default, as described in their
 documentation.  Thus this option allows the user to override the
 default method for computing P.
 
-The *energy* keyword can be used with fixes that support it.
-*energy yes* adds a contribution to the potential energy of the
-system. The fix's global and per-atom
-energy is included in the calculation performed by the :doc:`compute pe <compute_pe>` or :doc:`compute pe/atom <compute_pe_atom>`
-commands.  See the :doc:`thermo_style <thermo_style>` command for info
-on how potential energy is output.  For fixes that tally a global
-energy, it can be printed by using the keyword f_ID in the
-thermo_style custom command, where ID is the fix-ID of the appropriate
-fix.
+The *energy* keyword can be used with fixes that support it, which is
+explained at the bottom of their doc page.  *Energy yes* will add a
+contribution to the potential energy of the system.  More
+specifically, the fix's global or per-atom energy is included in the
+calculation performed by the :doc:`compute pe <compute_pe>` or
+:doc:`compute pe/atom <compute_pe_atom>` commands.  The former is what
+is used the :doc:`thermo_style <thermo_style>` command for output of
+any quantity that includes the global potential energy of the system.
+Note that the :doc:`compute pe <compute_pe>` and :doc:`compute pe/atom
+<compute_pe_atom>` commands also have an option to include or exclude
+the contribution from fixes.  For fixes that tally a global energy, it
+can also be printed with thermodynamic output by using the keyword
+f_ID in the thermo_style custom command, where ID is the fix-ID of the
+appropriate fix.
 
 .. note::
 
-   You must also specify the *energy yes* setting for a fix if you
-   are using it when performing an :doc:`energy minimization <minimize>`
-   and if you want the energy and forces it produces to be part of the
-   optimization criteria.
-
-The *virial* keyword can be used with fixes that support it.
-*virial yes* adds a contribution to the virial of the
-system. The fix's global and per-atom
-virial is included in the calculation performed by the :doc:`compute pressure <compute_pressure>` or
-:doc:`compute stress/atom <compute_stress_atom>`
-commands.  See the :doc:`thermo_style <thermo_style>` command for info
-on how pressure is output.
+   If you are performing an :doc:`energy minimization <minimize>` with
+   one of these fixes and want the energy and forces it produces to be
+   part of the optimization criteria, you must specify the *energy
+   yes* setting.
 
 .. note::
 
-   You must specify the *virial yes* setting for a fix if you
-   are doing :doc:`box relaxation <fix_box_relax>` and
-   if you want virial contribution of the fix to be part of the
-   relaxation criteria, although this seems unlikely.
+   For most fixes that support the *energy* keyword, the default
+   setting is *no*.  For a few it is *yes*, when a user would expect
+   that to be the case.  The doc page of each fix gives the default.
+
+The *virial* keyword can be used with fixes that support it, which is
+explained at the bottom of their doc page.  *Virial yes* will add a
+contribution to the virial of the system.  More specifically, the
+fix's global or per-atom virial is included in the calculation
+performed by the :doc:`compute pressure <compute_pressure>` or
+:doc:`compute stress/atom <compute_stress_atom>` commands.  The former
+is what is used the :doc:`thermo_style <thermo_style>` command for
+output of any quantity that includes the global pressure of the
+system.  Note that the :doc:`compute pressure <compute_pressure>` and
+:doc:`compute stress/atom <compute_stress_atom>` commands also have an
+option to include or exclude the contribution from fixes.
 
 .. note::
 
-   This option is only supported by fixes that explicitly say
-   so. For some of these (e.g. the :doc:`fix shake <fix_shake>` command)
-   the default setting is *virial yes*\ , for others it is *virial no*\ .
+   If you are performing an :doc:`energy minimization <minimize>` with
+   :doc:`box relaxation <fix_box_relax>` and one of these fixes and
+   want the virial contribution of the fix to be part of the
+   optimization criteria, you must specify the *virial yes* setting.
+
+.. note::
+
+   For most fixes that support the *virial* keyword, the default
+   setting is *no*.  For a few it is *yes*, when a user would expect
+   that to be the case.  The doc page of each fix gives the default.
 
 For fixes that set or modify forces, it may be possible to select at
 which :doc:`r-RESPA <run_style>` level the fix operates via the *respa*
@@ -112,13 +127,15 @@ The *dynamic/dof* keyword determines whether the number of atoms N in
 the fix group and their associated degrees of freedom are re-computed
 each time a temperature is computed.  Only fix styles that calculate
 their own internal temperature use this option.  Currently this is
-only the :doc:`fix rigid/nvt/small <fix_rigid>` and :doc:`fix rigid/npt/small <fix_rigid>` commands for the purpose of
+only the :doc:`fix rigid/nvt/small <fix_rigid>` and :doc:`fix
+rigid/npt/small <fix_rigid>` commands for the purpose of
 thermostatting rigid body translation and rotation.  By default, N and
 their DOF are assumed to be constant.  If you are adding atoms or
-molecules to the system (see the :doc:`fix pour <fix_pour>`, :doc:`fix deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or
+molecules to the system (see the :doc:`fix pour <fix_pour>`, :doc:`fix
+deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or
 expect atoms or molecules to be lost (e.g. due to exiting the
-simulation box or via :doc:`fix evaporate <fix_evaporate>`), then
-this option should be used to insure the temperature is correctly
+simulation box or via :doc:`fix evaporate <fix_evaporate>`), then this
+option should be used to insure the temperature is correctly
 normalized.
 
 .. note::
diff --git a/doc/src/fix_msst.rst b/doc/src/fix_msst.rst
index 14158227d0..e3996776a1 100644
--- a/doc/src/fix_msst.rst
+++ b/doc/src/fix_msst.rst
@@ -131,20 +131,29 @@ command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
 uninterrupted fashion.
 
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+
 The progress of the MSST can be monitored by printing the global
 scalar and global vector quantities computed by the fix.
 
-The scalar is the cumulative energy change due to the fix. This is
-also the energy added to the potential energy by the
-:doc:`fix_modify <fix_modify>` *energy* command.  With this command, the
-thermo keyword *etotal* prints the conserved quantity of the MSST
-dynamic equations. This can be used to test if the MD timestep is
-sufficiently small for accurate integration of the dynamic
-equations. See also :doc:`thermo_style <thermo_style>` command.
+As mentioned above, the scalar is the cumulative energy change due to
+the fix.  By monitoring the thermodynamic *econserve* output, this can
+be used to test if the MD timestep is sufficiently small for accurate
+integration of the dynamic equations.
 
-The global vector contains four values in this order:
+The global vector contains four values in the following order.  The
+vector values output by this fix are "intensive".
 
-[\ *dhugoniot*\ , *drayleigh*\ , *lagrangian_speed*, *lagrangian_position*]
+[\ *dhugoniot*\ , *drayleigh*\ , *lagrangian_speed*,
+*lagrangian_position*]
 
 1. *dhugoniot* is the departure from the Hugoniot (temperature units).
 2. *drayleigh* is the departure from the Rayleigh line (pressure units).
@@ -157,17 +166,11 @@ headers, the following LAMMPS commands are suggested:
 .. code-block:: LAMMPS
 
    fix              msst all msst z
-   fix_modify       msst energy yes
    variable dhug    equal f_msst[1]
    variable dray    equal f_msst[2]
    variable lgr_vel equal f_msst[3]
    variable lgr_pos equal f_msst[4]
-   thermo_style     custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
-
-These fixes compute a global scalar and a global vector of 4
-quantities, which can be accessed by various :doc:`output commands
-<Howto_output>`.  The scalar values calculated by this fix are
-"extensive"; the vector values are "intensive".
+   thermo_style     custom step temp ke pe lz pzz econserve v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst
index 988a147abe..f40ce0c463 100644
--- a/doc/src/fix_nh.rst
+++ b/doc/src/fix_nh.rst
@@ -1,8 +1,10 @@
 .. index:: fix nvt
+.. index:: fix nvt/gpu
 .. index:: fix nvt/intel
 .. index:: fix nvt/kk
 .. index:: fix nvt/omp
 .. index:: fix npt
+.. index:: fix npt/gpu
 .. index:: fix npt/intel
 .. index:: fix npt/kk
 .. index:: fix npt/omp
@@ -13,12 +15,12 @@
 fix nvt command
 ===============
 
-Accelerator Variants: *nvt/intel*, *nvt/kk*, *nvt/omp*
+Accelerator Variants: *nvt/gpu*, *nvt/intel*, *nvt/kk*, *nvt/omp*
 
 fix npt command
 ===============
 
-Accelerator Variants: *npt/intel*, *npt/kk*, *npt/omp*
+Accelerator Variants: *npt/gpu*, *npt/intel*, *npt/kk*, *npt/omp*
 
 fix nph command
 ===============
@@ -594,17 +596,20 @@ compute temperature on a subset of atoms.
    specified by the *press* keyword will be unaffected by the *temp*
    setting.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by these
-fixes to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by these fixes, via
+either thermostatting and/or barostatting, is included in the
+:doc:`thermodynamic output <thermo_style>` keywords *ecouple* and
+*econserve*.  See the :doc:`thermo_style <thermo_style>` doc page for
+details.
 
-These fixes compute a global scalar and a global vector of quantities,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar value calculated by these fixes is "extensive"; the vector
-values are "intensive".
+These fixes compute a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
 
-The scalar is the cumulative energy change due to the fix.
+These fixes compute also compute a global vector of quantities, which
+can be accessed by various :doc:`output commands <Howto_output>`.  The
+vector values are "intensive".
 
 The vector stores internal Nose/Hoover thermostat and barostat
 variables.  The number and meaning of the vector values depends on
diff --git a/doc/src/fix_nph_asphere.rst b/doc/src/fix_nph_asphere.rst
index da0510492e..011630a534 100644
--- a/doc/src/fix_nph_asphere.rst
+++ b/doc/src/fix_nph_asphere.rst
@@ -87,7 +87,8 @@ It also means that changing attributes of *thermo_temp* or
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover barostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
+This fix writes the state of the Nose/Hoover barostat to :doc:`binary
+restart files <restart>`.  See the :doc:`read_restart <read_restart>`
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
 uninterrupted fashion.
@@ -101,9 +102,10 @@ consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
 on a subset of atoms.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover barostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nph <fix_nh>` command.
diff --git a/doc/src/fix_nph_body.rst b/doc/src/fix_nph_body.rst
index fd517b5243..4c91d28588 100644
--- a/doc/src/fix_nph_body.rst
+++ b/doc/src/fix_nph_body.rst
@@ -84,7 +84,8 @@ It also means that changing attributes of *thermo_temp* or
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover barostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
+This fix writes the state of the Nose/Hoover barostat to :doc:`binary
+restart files <restart>`.  See the :doc:`read_restart <read_restart>`
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
 uninterrupted fashion.
@@ -98,9 +99,10 @@ consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
 on a subset of atoms.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover barostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nph <fix_nh>` command.
diff --git a/doc/src/fix_nph_sphere.rst b/doc/src/fix_nph_sphere.rst
index 4b76f7252f..6062faa50e 100644
--- a/doc/src/fix_nph_sphere.rst
+++ b/doc/src/fix_nph_sphere.rst
@@ -100,7 +100,8 @@ It also means that changing attributes of *thermo_temp* or
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover barostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
+This fix writes the state of the Nose/Hoover barostat to :doc:`binary
+restart files <restart>`.  See the :doc:`read_restart <read_restart>`
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
 uninterrupted fashion.
@@ -114,9 +115,10 @@ consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
 on a subset of atoms.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover barostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nph <fix_nh>` command.
diff --git a/doc/src/fix_nphug.rst b/doc/src/fix_nphug.rst
index d55f435d43..776b3e4849 100644
--- a/doc/src/fix_nphug.rst
+++ b/doc/src/fix_nphug.rst
@@ -168,43 +168,47 @@ specified, then the instantaneous value in the system at the start of
 the simulation is used.
 
 The :doc:`fix_modify <fix_modify>` *temp* and *press* options are
-supported by these fixes.  You can use them to assign a
-:doc:`compute <compute>` you have defined to this fix which will be used
-in its thermostatting or barostatting procedure, as described above.
-If you do this, note that the kinetic energy derived from the compute
+supported by this fix.  You can use them to assign a :doc:`compute
+<compute>` you have defined to this fix which will be used in its
+thermostatting or barostatting procedure, as described above.  If you
+do this, note that the kinetic energy derived from the compute
 temperature should be consistent with the virial term computed using
 all atoms for the pressure.  LAMMPS will warn you if you choose to
 compute temperature on a subset of atoms.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by these
-fixes to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`. Either way, this energy is \*not\*
-included in the definition of internal energy E when calculating the value
-of Delta in the above equation.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.  Note that this energy is \*not\* included in
+the definition of internal energy E when calculating the value of
+Delta in the above equation.
 
-These fixes compute a global scalar and a global vector of quantities,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar value calculated by these fixes is "extensive"; the vector
-values are "intensive".
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
 
-The scalar is the cumulative energy change due to the fix.
+This fix also computes a global vector of quantities, which can be
+accessed by various :doc:`output commands <Howto_output>`.  The scalar
+The vector values are "intensive".
 
-The vector stores three quantities unique to this fix (:math:`\Delta`, Us, and up),
-followed by all the internal Nose/Hoover thermostat and barostat
-variables defined for :doc:`fix npt <fix_nh>`. Delta is the deviation
-of the temperature from the target temperature, given by the above equation.
-Us and up are the shock and particle velocity corresponding to a steady
-shock calculated from the RH conditions. They have units of distance/time.
+The vector stores three quantities unique to this fix (:math:`\Delta`,
+Us, and up), followed by all the internal Nose/Hoover thermostat and
+barostat variables defined for :doc:`fix npt <fix_nh>`. Delta is the
+deviation of the temperature from the target temperature, given by the
+above equation.  Us and up are the shock and particle velocity
+corresponding to a steady shock calculated from the RH
+conditions. They have units of distance/time.
 
 Restrictions
 """"""""""""
 
 This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package. See the :doc:`Build package
+<Build_package>` doc page for more info.
 
-All the usual restrictions for :doc:`fix npt <fix_nh>` apply,
-plus the additional ones mentioned above.
+All the usual restrictions for :doc:`fix npt <fix_nh>` apply, plus the
+additional ones mentioned above.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_npt_asphere.rst b/doc/src/fix_npt_asphere.rst
index de2289a068..f65ecd8d19 100644
--- a/doc/src/fix_npt_asphere.rst
+++ b/doc/src/fix_npt_asphere.rst
@@ -124,10 +124,10 @@ consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
 on a subset of atoms.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting and
-barostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix npt <fix_nh>` command.
diff --git a/doc/src/fix_npt_body.rst b/doc/src/fix_npt_body.rst
index 412d522a45..af0a0fb252 100644
--- a/doc/src/fix_npt_body.rst
+++ b/doc/src/fix_npt_body.rst
@@ -45,7 +45,8 @@ can also have a bias velocity removed from them before thermostatting
 takes place; see the description below.
 
 Additional parameters affecting the thermostat and barostat are
-specified by keywords and values documented with the :doc:`fix npt <fix_nh>` command.  See, for example, discussion of the *temp*\ ,
+specified by keywords and values documented with the :doc:`fix npt
+<fix_nh>` command.  See, for example, discussion of the *temp*\ ,
 *iso*\ , *aniso*\ , and *dilate* keywords.
 
 The particles in the fix group are the only ones whose velocities and
@@ -121,10 +122,10 @@ consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
 on a subset of atoms.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting and
-barostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix npt <fix_nh>` command.
diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst
index 034a2c9c8d..8ef74b25c9 100644
--- a/doc/src/fix_npt_cauchy.rst
+++ b/doc/src/fix_npt_cauchy.rst
@@ -487,27 +487,31 @@ compute temperature on a subset of atoms.
 .. note::
 
    If both the *temp* and *press* keywords are used in a single
-   thermo_modify command (or in two separate commands), then the order in
-   which the keywords are specified is important.  Note that a :doc:`pressure compute <compute_pressure>` defines its own temperature compute as
-   an argument when it is specified.  The *temp* keyword will override
-   this (for the pressure compute being used by fix npt), but only if the
-   *temp* keyword comes after the *press* keyword.  If the *temp* keyword
-   comes before the *press* keyword, then the new pressure compute
-   specified by the *press* keyword will be unaffected by the *temp*
-   setting.
+   thermo_modify command (or in two separate commands), then the order
+   in which the keywords are specified is important.  Note that a
+   :doc:`pressure compute <compute_pressure>` defines its own
+   temperature compute as an argument when it is specified.  The
+   *temp* keyword will override this (for the pressure compute being
+   used by fix npt), but only if the *temp* keyword comes after the
+   *press* keyword.  If the *temp* keyword comes before the *press*
+   keyword, then the new pressure compute specified by the *press*
+   keyword will be unaffected by the *temp* setting.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix, due to
+thermostatting and/or barostatting, is included in the
+:doc:`thermodynamic output <thermo_style>` keywords *ecouple* and
+*econserve*.  See the :doc:`thermo_style <thermo_style>` doc page for
+details.
 
-This fix computes a global scalar and a global vector of quantities,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar value calculated by this fix is "extensive"; the vector
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+
+This fix also computes a global vector of quantities, which can be
+accessed by various :doc:`output commands <Howto_output>`.  Rhe vector
 values are "intensive".
 
-The scalar is the cumulative energy change due to the fix.
-
 The vector stores internal Nose/Hoover thermostat and barostat
 variables.  The number and meaning of the vector values depends on
 which fix is used and the settings for keywords *tchain* and *pchain*\ ,
diff --git a/doc/src/fix_npt_sphere.rst b/doc/src/fix_npt_sphere.rst
index 7363375ff3..dd78cebbf1 100644
--- a/doc/src/fix_npt_sphere.rst
+++ b/doc/src/fix_npt_sphere.rst
@@ -93,13 +93,14 @@ IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
 since pressure is computed for the entire system.
 
 Note that these are NOT the computes used by thermodynamic output (see
-the :doc:`thermo_style <thermo_style>` command) with ID = *thermo_temp*
-and *thermo_press*.  This means you can change the attributes of this
-fix's temperature or pressure via the
-:doc:`compute_modify <compute_modify>` command or print this temperature
-or pressure during thermodynamic output via the :doc:`thermo_style custom <thermo_style>` command using the appropriate compute-ID.
-It also means that changing attributes of *thermo_temp* or
-*thermo_press* will have no effect on this fix.
+the :doc:`thermo_style <thermo_style>` command) with ID =
+*thermo_temp* and *thermo_press*.  This means you can change the
+attributes of this fix's temperature or pressure via the
+:doc:`compute_modify <compute_modify>` command or print this
+temperature or pressure during thermodynamic output via the
+:doc:`thermo_style custom <thermo_style>` command using the
+appropriate compute-ID.  It also means that changing attributes of
+*thermo_temp* or *thermo_press* will have no effect on this fix.
 
 Like other fixes that perform thermostatting, this fix can be used
 with :doc:`compute commands <compute>` that calculate a temperature
@@ -129,18 +130,18 @@ a fix in an input script that reads a restart file, so that the
 operation of the fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* and *press* options are
-supported by this fix.  You can use them to assign a
-:doc:`compute <compute>` you have defined to this fix which will be used
-in its thermostatting or barostatting procedure.  If you do this, note
-that the kinetic energy derived from the compute temperature should be
+supported by this fix.  You can use them to assign a :doc:`compute
+<compute>` you have defined to this fix which will be used in its
+thermostatting or barostatting procedure.  If you do this, note that
+the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
 on a subset of atoms.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting and
-barostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix npt <fix_nh>` command.
diff --git a/doc/src/fix_nve.rst b/doc/src/fix_nve.rst
index 71f8ec300f..ae472b1a38 100644
--- a/doc/src/fix_nve.rst
+++ b/doc/src/fix_nve.rst
@@ -1,4 +1,5 @@
 .. index:: fix nve
+.. index:: fix nve/gpu
 .. index:: fix nve/intel
 .. index:: fix nve/kk
 .. index:: fix nve/omp
@@ -6,7 +7,7 @@
 fix nve command
 ===============
 
-Accelerator Variants: *nve/intel*, *nve/kk*, *nve/omp*
+Accelerator Variants: *nve/gpu*, *nve/intel*, *nve/kk*, *nve/omp*
 
 Syntax
 """"""
diff --git a/doc/src/fix_nve_asphere.rst b/doc/src/fix_nve_asphere.rst
index af80460b32..c49de34d0b 100644
--- a/doc/src/fix_nve_asphere.rst
+++ b/doc/src/fix_nve_asphere.rst
@@ -1,10 +1,11 @@
 .. index:: fix nve/asphere
+.. index:: fix nve/asphere/gpu
 .. index:: fix nve/asphere/intel
 
 fix nve/asphere command
 =======================
 
-Accelerator Variants: *nve/asphere/intel*
+Accelerator Variants: *nve/asphere/gpu*, *nve/asphere/intel*
 
 Syntax
 """"""
diff --git a/doc/src/fix_nvt_asphere.rst b/doc/src/fix_nvt_asphere.rst
index bb4139d95f..98e8a5b495 100644
--- a/doc/src/fix_nvt_asphere.rst
+++ b/doc/src/fix_nvt_asphere.rst
@@ -92,19 +92,21 @@ thermal degrees of freedom, and the bias is added back in.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover thermostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
-command for info on how to re-specify a fix in an input script that
-reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
+This fix writes the state of the Nose/Hoover thermostat to
+:doc:`binary restart files <restart>`.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
 fix.  You can use it to assign a :doc:`compute <compute>` you have
 defined to this fix which will be used in its thermostatting
 procedure.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nvt <fix_nh>` command.
diff --git a/doc/src/fix_nvt_body.rst b/doc/src/fix_nvt_body.rst
index b608c93f27..02b7d0c66c 100644
--- a/doc/src/fix_nvt_body.rst
+++ b/doc/src/fix_nvt_body.rst
@@ -89,19 +89,21 @@ thermal degrees of freedom, and the bias is added back in.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover thermostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
-command for info on how to re-specify a fix in an input script that
-reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
+This fix writes the state of the Nose/Hoover thermostat to
+:doc:`binary restart files <restart>`.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
 fix.  You can use it to assign a :doc:`compute <compute>` you have
 defined to this fix which will be used in its thermostatting
 procedure.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nvt <fix_nh>` command.
diff --git a/doc/src/fix_nvt_sllod.rst b/doc/src/fix_nvt_sllod.rst
index ff9a4f0d12..9ff22bca09 100644
--- a/doc/src/fix_nvt_sllod.rst
+++ b/doc/src/fix_nvt_sllod.rst
@@ -122,19 +122,21 @@ thermal degrees of freedom, and the bias is added back in.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover thermostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
-command for info on how to re-specify a fix in an input script that
-reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
+This fix writes the state of the Nose/Hoover thermostat to
+:doc:`binary restart files <restart>`.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
 fix.  You can use it to assign a :doc:`compute <compute>` you have
 defined to this fix which will be used in its thermostatting
 procedure.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nvt <fix_nh>` command.
diff --git a/doc/src/fix_nvt_sllod_eff.rst b/doc/src/fix_nvt_sllod_eff.rst
index 09fc1ecff6..e07e990d4b 100644
--- a/doc/src/fix_nvt_sllod_eff.rst
+++ b/doc/src/fix_nvt_sllod_eff.rst
@@ -41,19 +41,21 @@ velocity.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover thermostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
-command for info on how to re-specify a fix in an input script that
-reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
+This fix writes the state of the Nose/Hoover thermostat to
+:doc:`binary restart files <restart>`.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
 fix.  You can use it to assign a :doc:`compute <compute>` you have
 defined to this fix which will be used in its thermostatting
 procedure.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nvt/eff <fix_nh_eff>` command.
diff --git a/doc/src/fix_nvt_sphere.rst b/doc/src/fix_nvt_sphere.rst
index 8226328cea..31c8d91889 100644
--- a/doc/src/fix_nvt_sphere.rst
+++ b/doc/src/fix_nvt_sphere.rst
@@ -106,19 +106,21 @@ thermal degrees of freedom, and the bias is added back in.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover thermostat to :doc:`binary restart files <restart>`.  See the :doc:`read_restart <read_restart>`
-command for info on how to re-specify a fix in an input script that
-reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
+This fix writes the state of the Nose/Hoover thermostat to
+:doc:`binary restart files <restart>`.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
 fix.  You can use it to assign a :doc:`compute <compute>` you have
 defined to this fix which will be used in its thermostatting
 procedure.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes the same global scalar and global vector of
 quantities as does the :doc:`fix nvt <fix_nh>` command.
diff --git a/doc/src/fix_orient.rst b/doc/src/fix_orient.rst
index 31aa6074d1..3397261552 100644
--- a/doc/src/fix_orient.rst
+++ b/doc/src/fix_orient.rst
@@ -144,16 +144,20 @@ writing the orientation files is given in :ref:`(Wicaksono2) <Wicaksono2>`
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential energy of atom interactions with the grain
-boundary driving force to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy of atom interactions with the
+grain boundary driving force to the global potential energy of the
+system as part of :doc:`thermodynamic output <thermo_style>`.  The
+default setting for this fix is :doc:`fix_modify energy no
+<fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *respa* option is supported by these
-fixes. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator a fix is adding its forces. Default is the outermost level.
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by
+these fixes. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator a fix is adding its forces. Default is the
+outermost level.
 
 This fix calculates a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
@@ -166,13 +170,16 @@ order parameter Xi and normalized order parameter (0 to 1) for each
 atom.  The per-atom values can be accessed on any timestep.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.
+
+This fix is not invoked during :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
 
 This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 This fix should only be used with fcc or bcc lattices.
 
diff --git a/doc/src/fix_orient_eco.rst b/doc/src/fix_orient_eco.rst
index 58ff38268f..1db83338d4 100644
--- a/doc/src/fix_orient_eco.rst
+++ b/doc/src/fix_orient_eco.rst
@@ -26,22 +26,24 @@ Examples
 Description
 """""""""""
 
-The fix applies a synthetic driving force to a grain boundary which can
-be used for the investigation of grain boundary motion. The affiliation
-of atoms to either of the two grains forming the grain boundary is
-determined from an orientation-dependent order parameter as described
-in :ref:`(Ulomek) <Ulomek>`. The potential energy of atoms is either increased by an amount
-of 0.5*\ *u0* or -0.5*\ *u0* according to the orientation of the surrounding
-crystal. This creates a potential energy gradient which pushes atoms near
-the grain boundary to orient according to the energetically favorable
-grain orientation. This fix is designed for applications in bicrystal system
-with one grain boundary and open ends, or two opposite grain boundaries in
-a periodic system. In either case, the entire system can experience a
-displacement during the simulation which needs to be accounted for in the
-evaluation of the grain boundary velocity. While the basic method is
-described in :ref:`(Ulomek) <Ulomek>`, the implementation follows the efficient
-implementation from :ref:`(Schratt & Mohles) <Schratt>`. The synthetic potential energy added to an
-atom j is given by the following formulas
+The fix applies a synthetic driving force to a grain boundary which
+can be used for the investigation of grain boundary motion. The
+affiliation of atoms to either of the two grains forming the grain
+boundary is determined from an orientation-dependent order parameter
+as described in :ref:`(Ulomek) <Ulomek>`. The potential energy of
+atoms is either increased by an amount of 0.5*\ *u0* or -0.5*\ *u0*
+according to the orientation of the surrounding crystal. This creates
+a potential energy gradient which pushes atoms near the grain boundary
+to orient according to the energetically favorable grain
+orientation. This fix is designed for applications in bicrystal system
+with one grain boundary and open ends, or two opposite grain
+boundaries in a periodic system. In either case, the entire system can
+experience a displacement during the simulation which needs to be
+accounted for in the evaluation of the grain boundary velocity. While
+the basic method is described in :ref:`(Ulomek) <Ulomek>`, the
+implementation follows the efficient implementation from
+:ref:`(Schratt & Mohles) <Schratt>`. The synthetic potential energy
+added to an atom j is given by the following formulas
 
 .. math::
 
@@ -60,60 +62,69 @@ atom j is given by the following formulas
 which are fully explained in :ref:`(Ulomek) <Ulomek>`
 and :ref:`(Schratt & Mohles) <Schratt>`.
 
-The force on each atom is the negative gradient of the synthetic potential energy. It
-depends on the surrounding of this atom. An atom far from the grain boundary does not
-experience a synthetic force as its surrounding is that of an oriented single crystal
-and thermal fluctuations are masked by the parameter *eta*\ . Near the grain boundary
-however, the gradient is nonzero and synthetic force terms are computed.
-The orientationsFile specifies the perfect oriented crystal basis vectors for the
-two adjoining crystals. The first three lines (line=row vector) for the energetically penalized and the
-last three lines for the energetically favored grain assuming *u0* is positive. For
-negative *u0*, this is reversed. With the *cutoff* parameter, the size of the region around
-each atom which is used in the order parameter computation is defined. The cutoff must be
-smaller than the interaction range of the MD potential. It should at
-least include the nearest neighbor shell. For high temperatures or low angle
-grain boundaries, it might be beneficial to increase the cutoff in order to get a more
-precise identification of the atoms surrounding. However, computation time will
-increase as more atoms are considered in the order parameter and force computation.
-It is also worth noting that the cutoff radius must not exceed the communication
-distance for ghost atoms in LAMMPS. With orientationsFile, the
-6 oriented crystal basis vectors is specified. Each line of the input file
-contains the three components of a primitive lattice vector oriented according to
-the grain orientation in the simulation box. The first (last) three lines correspond
-to the primitive lattice vectors of the first (second) grain. An example for
-a :math:`\Sigma\langle001\rangle` mis-orientation is given at the end.
-
-If no synthetic energy difference between the grains is created, :math:`u0=0`, the
-force computation is omitted. In this case, still, the order parameter of the
-driving force is computed and can be used to track the grain boundary motion throughout the
-simulation.
-
+The force on each atom is the negative gradient of the synthetic
+potential energy. It depends on the surrounding of this atom. An atom
+far from the grain boundary does not experience a synthetic force as
+its surrounding is that of an oriented single crystal and thermal
+fluctuations are masked by the parameter *eta*\ . Near the grain
+boundary however, the gradient is nonzero and synthetic force terms
+are computed.  The orientationsFile specifies the perfect oriented
+crystal basis vectors for the two adjoining crystals. The first three
+lines (line=row vector) for the energetically penalized and the last
+three lines for the energetically favored grain assuming *u0* is
+positive. For negative *u0*, this is reversed. With the *cutoff*
+parameter, the size of the region around each atom which is used in
+the order parameter computation is defined. The cutoff must be smaller
+than the interaction range of the MD potential. It should at least
+include the nearest neighbor shell. For high temperatures or low angle
+grain boundaries, it might be beneficial to increase the cutoff in
+order to get a more precise identification of the atoms
+surrounding. However, computation time will increase as more atoms are
+considered in the order parameter and force computation.  It is also
+worth noting that the cutoff radius must not exceed the communication
+distance for ghost atoms in LAMMPS. With orientationsFile, the 6
+oriented crystal basis vectors is specified. Each line of the input
+file contains the three components of a primitive lattice vector
+oriented according to the grain orientation in the simulation box. The
+first (last) three lines correspond to the primitive lattice vectors
+of the first (second) grain. An example for a
+:math:`\Sigma\langle001\rangle` mis-orientation is given at the end.
 
+If no synthetic energy difference between the grains is created,
+:math:`u0=0`, the force computation is omitted. In this case, still,
+the order parameter of the driving force is computed and can be used
+to track the grain boundary motion throughout the simulation.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc: `binary restart files <restart>`.
+No information about this fix is written to :doc: `binary restart
+files <restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this fix to
-add the potential energy of atom interactions with the grain boundary
-driving force to the system's potential energy as part of thermodynamic output.
-The total sum of added synthetic potential energy is computed and can be accessed
-by various output options. The order parameter as well as the thermally masked
-output parameter are stored in per-atom arrays and can also be accessed by various
-:doc:`output commands <Howto_output>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy of atom interactions with the
+grain boundary driving force to the global potential energy of the
+system as part of :doc:`thermodynamic output <thermo_style>`.  The
+default setting for this fix is :doc:`fix_modify energy no
+<fix_modify>`.
 
-No parameter of this fix can be used with the start/stop keywords of the run command. This fix is
-not invoked during energy minimization.
+This fix calculates a per-atom array with 2 columns, which can be
+accessed by indices 1-1 by any command that uses per-atom values from
+a fix as input.  See the :doc:`Howto output <Howto_output>` doc page
+for an overview of LAMMPS output options.
 
+The first column is the order parameter for each atom; the second is
+the thermal masking value for each atom.  Both are described above.
 
+No parameter of this fix can be used with the start/stop keywords of
+the run command. This fix is not invoked during energy minimization.
 
 Restrictions
 """"""""""""
 
-This fix is part of the USER-MISC package. It is only enabled if LAMMPS was
-built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
-
+This fix is part of the USER-MISC package. It is only enabled if
+LAMMPS was built with that package. See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 
 Related commands
diff --git a/doc/src/fix_plumed.rst b/doc/src/fix_plumed.rst
index e2eadfe6bd..bd2c05adfe 100644
--- a/doc/src/fix_plumed.rst
+++ b/doc/src/fix_plumed.rst
@@ -66,7 +66,8 @@ plumed fix in the LAMMPS input.
 
 The *plumedfile* keyword allows the user to specify the name of the
 PLUMED input file.  Instructions as to what should be included in a
-plumed input file can be found in the `documentation for PLUMED <plumeddocs_>`_
+plumed input file can be found in the `documentation for PLUMED
+<plumeddocs_>`_
 
 The *outfile* keyword allows the user to specify the name of a file in
 which to output the PLUMED log.  This log file normally just repeats the
@@ -78,31 +79,45 @@ be specified by the user in the PLUMED input file.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-When performing a restart of a calculation that involves PLUMED you must
-include a RESTART command in the PLUMED input file as detailed in the
-`PLUMED documentation <plumeddocs_>`_.  When the restart command is found in
-the PLUMED input PLUMED will append to the files that were generated in
-the run that was performed previously.  No part of the PLUMED restart
-data is included in the LAMMPS restart files.  Furthermore, any history
-dependent bias potentials that were accumulated in previous calculations
-will be read in when the RESTART command is included in the PLUMED
-input.
+When performing a restart of a calculation that involves PLUMED you
+must include a RESTART command in the PLUMED input file as detailed in
+the `PLUMED documentation <plumeddocs_>`_.  When the restart command
+is found in the PLUMED input PLUMED will append to the files that were
+generated in the run that was performed previously.  No part of the
+PLUMED restart data is included in the LAMMPS restart files.
+Furthermore, any history dependent bias potentials that were
+accumulated in previous calculations will be read in when the RESTART
+command is included in the PLUMED input.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is not supported by
-this fix.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy change from the biasing force added by
+PLUMED to the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy yes <fix_modify>`.
 
-Nothing is computed by this fix that can be accessed by any of the
-:doc:`output commands <Howto_output>` within LAMMPS.  All the quantities
-of interest can be output by commands that are native to PLUMED,
-however.
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution from the biasing force to the global
+pressure of the system via the :doc:`compute pressure
+<compute_pressure>` command.  This can be accessed by
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the PLUMED
+energy mentioned above.  The scalar value calculated by this fix is
+"extensive".
+
+Note that other quantities of interest can be output by commands that
+are native to PLUMED.
 
 Restrictions
 """"""""""""
 
 This fix is part of the USER-PLUMED package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
-There can only be one plumed fix active at a time.
+There can only be one fix plumed command active at a time.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_poems.rst b/doc/src/fix_poems.rst
index 0f173fcc4e..b782b7809e 100644
--- a/doc/src/fix_poems.rst
+++ b/doc/src/fix_poems.rst
@@ -39,14 +39,15 @@ useful for treating a large biomolecule as a collection of connected,
 coarse-grained particles.
 
 The coupling, associated motion constraints, and time integration is
-performed by the software package `Parallelizable Open source Efficient Multibody Software (POEMS)` which computes the
-constrained rigid-body motion of articulated (jointed) multibody
-systems :ref:`(Anderson) <Anderson>`.  POEMS was written and is distributed
-by Prof Kurt Anderson, his graduate student Rudranarayan Mukherjee,
-and other members of his group at Rensselaer Polytechnic Institute
-(RPI).  Rudranarayan developed the LAMMPS/POEMS interface.  For
-copyright information on POEMS and other details, please refer to the
-documents in the poems directory distributed with LAMMPS.
+performed by the software package `Parallelizable Open source
+Efficient Multibody Software (POEMS)` which computes the constrained
+rigid-body motion of articulated (jointed) multibody systems
+:ref:`(Anderson) <Anderson>`.  POEMS was written and is distributed by
+Prof Kurt Anderson, his graduate student Rudranarayan Mukherjee, and
+other members of his group at Rensselaer Polytechnic Institute (RPI).
+Rudranarayan developed the LAMMPS/POEMS interface.  For copyright
+information on POEMS and other details, please refer to the documents
+in the poems directory distributed with LAMMPS.
 
 This fix updates the positions and velocities of the rigid atoms with
 a constant-energy time integration, so you should not update the same
@@ -107,7 +108,16 @@ off, and there is only a single fix poems defined.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the added forces and torques
+on atoms to both the global pressure and per-atom stress of the system
+via the :doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *bodyforces* option is supported by
 this fix style to set whether per-body forces and torques are computed
@@ -115,16 +125,18 @@ early or late in a timestep, i.e. at the post-force stage or at the
 final-integrate stage, respectively.
 
 No global or per-atom quantities are stored by this fix for access by
-various :doc:`output commands <Howto_output>`.  No parameter of this fix
-can be used with the *start/stop* keywords of the :doc:`run <run>`
-command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+various :doc:`output commands <Howto_output>`.  No parameter of this
+fix can be used with the *start/stop* keywords of the :doc:`run <run>`
+command.  This fix is not invoked during :doc:`energy minimization
+<minimize>`.
 
 Restrictions
 """"""""""""
 
-This fix is part of the :ref:`POEMS <PKG-POEMS>` package.  It is only enabled if LAMMPS
-was built with that package, which also requires the POEMS library be
-built and linked with LAMMPS.  See the :doc:`Build package <Build_package>` doc page for more info.
+This fix is part of the :ref:`POEMS <PKG-POEMS>` package.  It is only
+enabled if LAMMPS was built with that package, which also requires the
+POEMS library be built and linked with LAMMPS.  See the :doc:`Build
+package <Build_package>` doc page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_precession_spin.rst b/doc/src/fix_precession_spin.rst
index 0cb8cc1148..5e818374a0 100644
--- a/doc/src/fix_precession_spin.rst
+++ b/doc/src/fix_precession_spin.rst
@@ -42,11 +42,12 @@ Examples
 Description
 """""""""""
 
-This fix applies a precession torque to each magnetic spin in the group.
+This fix applies a precession torque to each magnetic spin in the
+group.
 
-Style *zeeman* is used for the simulation of the interaction
-between the magnetic spins in the defined group and an external
-magnetic field:
+Style *zeeman* is used for the simulation of the interaction between
+the magnetic spins in the defined group and an external magnetic
+field:
 
 .. math::
 
@@ -62,17 +63,17 @@ with:
 
 The field value in Tesla is multiplied by the gyromagnetic
 ratio, :math:`g \cdot \mu_B/\hbar`, converting it into a precession frequency in
-rad.THz (in metal units and with :math:`\mu_B = 5.788\cdot 10^{-5}` eV/T).
+rad.THz (in metal units and with :math:`\mu_B = 5.788\cdot 10^{-5}`
+eV/T).
 
-As a comparison, the figure below displays the simulation of a
-single spin (of norm :math:`\mu_i = 1.0`) submitted to an external
-magnetic field of :math:`\vert B_{ext}\vert = 10.0\; \mathrm{Tesla}` (and oriented along the z
-axis).
-The upper plot shows the average magnetization along the
-external magnetic field axis and the lower plot the Zeeman
-energy, both as a function of temperature.
-The reference result is provided by the plot of the Langevin
-function for the same parameters.
+As a comparison, the figure below displays the simulation of a single
+spin (of norm :math:`\mu_i = 1.0`) submitted to an external magnetic
+field of :math:`\vert B_{ext}\vert = 10.0\; \mathrm{Tesla}` (and
+oriented along the z axis).  The upper plot shows the average
+magnetization along the external magnetic field axis and the lower
+plot the Zeeman energy, both as a function of temperature.  The
+reference result is provided by the plot of the Langevin function for
+the same parameters.
 
 .. image:: JPG/zeeman_langevin.jpg
    :align: center
@@ -88,10 +89,12 @@ for the magnetic spins in the defined group:
 
 .. math::
 
-   H_{aniso}  = -\sum_{{ i}=1}^{N} K_{an}(\mathbf{r}_{i})\, \left( \vec{s}_{i} \cdot \vec{n}_{i} \right)^2
+   H_{aniso} = -\sum_{{ i}=1}^{N} K_{an}(\mathbf{r}_{i})\, \left(
+   \vec{s}_{i} \cdot \vec{n}_{i} \right)^2
 
-with :math:`n` defining the direction of the anisotropy, and :math:`K` (in eV) its intensity.
-If :math:`K > 0`, an easy axis is defined, and if :math:`K < 0`, an easy plane is defined.
+with :math:`n` defining the direction of the anisotropy, and :math:`K`
+(in eV) its intensity.  If :math:`K > 0`, an easy axis is defined, and
+if :math:`K < 0`, an easy plane is defined.
 
 Style *cubic* is used to simulate a cubic anisotropy, with three
 possible easy axis for the magnetic spins in the defined group:
@@ -110,17 +113,17 @@ possible easy axis for the magnetic spins in the defined group:
    \left(\vec{s}_{i} \cdot \vec{n_2} \right)^2
    \left(\vec{s}_{i} \cdot \vec{n_3} \right)^2
 
-with :math:`K_1` and :math:`K_{2c}` (in eV) the intensity coefficients and
-:math:`\vec{n}_1`, :math:`\vec{n}_2` and :math:`\vec{n}_3` defining the three anisotropic directions
-defined by the command (from *n1x* to *n3z*).
-For :math:`\vec{n}_1 = (1 0 0)`, :math:`\vec{n}_2 = (0 1 0)`, and :math:`\vec{n}_3 = (0 0 1)`, :math:`K_1 < 0` defines an
+with :math:`K_1` and :math:`K_{2c}` (in eV) the intensity coefficients
+and :math:`\vec{n}_1`, :math:`\vec{n}_2` and :math:`\vec{n}_3`
+defining the three anisotropic directions defined by the command (from
+*n1x* to *n3z*).  For :math:`\vec{n}_1 = (1 0 0)`, :math:`\vec{n}_2 =
+(0 1 0)`, and :math:`\vec{n}_3 = (0 0 1)`, :math:`K_1 < 0` defines an
 iron type anisotropy (easy axis along the :math:`(0 0 1)`-type cube
-edges), and :math:`K_1 > 0` defines a nickel type anisotropy (easy axis
-along the :math:`(1 1 1)`-type cube diagonals).
-:math:`K_2^c > 0` also defines easy axis along the :math:`(1 1 1)`-type cube
-diagonals.
-See chapter 2 of :ref:`(Skomski) <Skomski1>` for more details on cubic
-anisotropies.
+edges), and :math:`K_1 > 0` defines a nickel type anisotropy (easy
+axis along the :math:`(1 1 1)`-type cube diagonals).  :math:`K_2^c >
+0` also defines easy axis along the :math:`(1 1 1)`-type cube
+diagonals.  See chapter 2 of :ref:`(Skomski) <Skomski1>` for more
+details on cubic anisotropies.
 
 In all cases, the choice of :math:`(x y z)` only imposes the vector
 directions for the forces. Only the direction of the vector is
@@ -134,32 +137,35 @@ Those styles can be combined within one single command line.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-By default, the energy associated to this fix is not added to the potential
-energy of the system.
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this fix
-to add this magnetic potential energy to the potential energy of the system,
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-.. code-block:: LAMMPS
-
-   fix             1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-   fix_modify      1 energy yes
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy associated with the spin precession
+torque to the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy no <fix_modify>`.
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.
+:doc:`output commands <Howto_output>`.  The scalar is the potential
+energy (in energy units) discussed in the previous paragraph.  The
+scalar value is an "extensive" quantity.
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
 Restrictions
 """"""""""""
 
 The *precession/spin* style is part of the SPIN package.  This style
 is only enabled if LAMMPS was built with this package, and if the
-atom_style "spin" was declared.  See the :doc:`Build package <Build_package>` doc page for more info.
+atom_style "spin" was declared.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
-The *precession/spin* style can only be declared once. If more
-than one precession type (for example combining an anisotropy and a Zeeman interactions)
-has to be declared, they have to be chained in the same command
-line (as shown in the examples above).
+The *precession/spin* style can only be declared once. If more than
+one precession type (for example combining an anisotropy and a Zeeman
+interactions) has to be declared, they have to be chained in the same
+command line (as shown in the examples above).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_qbmsst.rst b/doc/src/fix_qbmsst.rst
index 8444312681..ef820a68d6 100644
--- a/doc/src/fix_qbmsst.rst
+++ b/doc/src/fix_qbmsst.rst
@@ -152,13 +152,30 @@ Because the state of the random number generator is not written to
 "exactly" in an uninterrupted fashion. However, in a statistical
 sense, a restarted simulation should produce similar behaviors of the
 system as if it is not interrupted.  To achieve such a restart, one
-should write explicitly the same value for *q*\ , *mu*\ , *damp*\ , *f_max*,
-*N_f*, *eta*\ , and *beta* and set *tscale* = 0 if the system is
-compressed during the first run.
+should write explicitly the same value for *q*\ , *mu*\ , *damp*\ ,
+*f_max*, *N_f*, *eta*\ , and *beta* and set *tscale* = 0 if the system
+is compressed during the first run.
+
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
 
 The progress of the QBMSST can be monitored by printing the global
-scalar and global vector quantities computed by the fix.  The global
-vector contains five values in this order:
+scalar and global vector quantities computed by the fix.
+
+As mentioned above, the scalar is the cumulative energy change due to
+the fix.  By monitoring the thermodynamic *econserve* output, this can
+be used to test if the MD timestep is sufficiently small for accurate
+integration of the dynamic equations.
+
+The global vector contains five values in the following order.  The
+vector values output by this fix are "intensive".
 
 [\ *dhugoniot*\ , *drayleigh*\ , *lagrangian_speed*, *lagrangian_position*,
 *quantum_temperature*]
@@ -170,29 +187,21 @@ vector contains five values in this order:
 5. *quantum_temperature* is the temperature of the quantum thermal bath :math:`T^{qm}`.
 
 To print these quantities to the log file with descriptive column
-headers, the following LAMMPS commands are suggested. Here the
-:doc:`fix_modify <fix_modify>` energy command is also enabled to allow
-the thermo keyword *etotal* to print the quantity :math:`E^{tot}`.  See
-also the :doc:`thermo_style <thermo_style>` command.
+headers, the following LAMMPS commands are suggested.
 
 .. parsed-literal::
 
    fix             fix_id all msst z
-   fix_modify      fix_id energy yes
    variable        dhug    equal f_fix_id[1]
    variable        dray    equal f_fix_id[2]
    variable        lgr_vel equal f_fix_id[3]
    variable        lgr_pos equal f_fix_id[4]
    variable        T_qm    equal f_fix_id[5]
-   thermo_style    custom  step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id
+   thermo_style    custom  step temp ke pe lz pzz econserve v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id
 
-The global scalar under the entry f_fix_id is the quantity of thermo
-energy as an extra part of :math:`E^{tot}`. This global scalar and the
-vector of 5 quantities can be accessed by various :doc:`output commands <Howto_output>`.
-It is worth noting that the temp keyword
-under the :doc:`thermo_style <thermo_style>` command print the
-instantaneous classical temperature :math:`T^{cl}` as described
-in the command :doc:`fix qtb <fix_qtb>`.
+It is worth noting that the temp keyword for the :doc:`thermo_style
+<thermo_style>` command prints the instantaneous classical temperature
+:math:`T^{cl}` as described by the :doc:`fix qtb <fix_qtb>` command.
 
 ----------
 
@@ -200,7 +209,8 @@ Restrictions
 """"""""""""
 
 This fix style is part of the USER-QTB package.  It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package. See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 All cell dimensions must be periodic. This fix can not be used with a
 triclinic cell.  The QBMSST fix has been tested only for the group-ID
diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst
index 1f127bce2f..84e525cdf2 100644
--- a/doc/src/fix_restrain.rst
+++ b/doc/src/fix_restrain.rst
@@ -219,15 +219,19 @@ current dihedral angle :math:`\phi` is equal to :math:`\phi_0`.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the potential energy associated with this fix to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy associated with this fix to the
+global potential energy of the system as part of :doc:`thermodynamic
+output <thermo_style>` The default setting for this fix is
+:doc:`fix_modify energy no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
-fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator the fix is adding its forces. Default is the outermost level.
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
 
 .. note::
 
diff --git a/doc/src/fix_rhok.rst b/doc/src/fix_rhok.rst
index 38bde220ef..cffba5bafa 100644
--- a/doc/src/fix_rhok.rst
+++ b/doc/src/fix_rhok.rst
@@ -45,11 +45,34 @@ temperatures :ref:`(Pedersen) <Pedersen>`.
 An example of using the interface pinning method is located in the
 *examples/USER/misc/rhok* directory.
 
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy calculated by the fix to the
+global potential energy of the system as part of :doc:`thermodynamic
+output <thermo_style>`.  The default setting for this fix is
+:doc:`fix_modify energy no <fix_modify>`.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the potential
+energy discussed in the preceding paragraph.  The scalar stored by
+this fix is "extensive".
+
+No parameter of this fix can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.
+
+This fix is not invoked during :doc:`energy minimization <minimize>`.
+
 Restrictions
 """"""""""""
 
 This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index efadc5dd13..43750d59a1 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -752,25 +752,17 @@ rigid/nvt.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about the 4 NVE rigid styles is written to :doc:`binary restart files <restart>`.  The exception is if the *infile* or
-*mol* keyword is used, in which case an auxiliary file is written out
-with rigid body information each time a restart file is written, as
+No information about the 4 NVE rigid styles is written to :doc:`binary
+restart files <restart>`.  The exception is if the *infile* or *mol*
+keyword is used, in which case an auxiliary file is written out with
+rigid body information each time a restart file is written, as
 explained above for the *infile* keyword.  For the 2 NVT rigid styles,
-the state of the Nose/Hoover thermostat is written to :doc:`binary restart files <restart>`.  Ditto for the 4 NPT and NPH rigid styles, and
-the state of the Nose/Hoover barostat.  See the
-:doc:`read_restart <read_restart>` command for info on how to re-specify
-a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by the 6
-NVT, NPT, NPH rigid styles to add the energy change induced by the
-thermostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
-
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to keeping the objects rigid to the
-system's virial as part of :doc:`thermodynamic output <thermo_style>`.
-The default is *virial yes*
+the state of the Nose/Hoover thermostat is written to :doc:`binary
+restart files <restart>`.  Ditto for the 4 NPT and NPH rigid styles,
+and the state of the Nose/Hoover barostat.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* and *press* options are
 supported by the 4 NPT and NPH rigid styles to change the computes
@@ -783,6 +775,12 @@ all rigid styles to set whether per-body forces and torques are
 computed early or late in a timestep, i.e. at the post-force stage or
 at the final-integrate stage or the timestep, respectively.
 
+The cumulative energy change in the system imposed by the 6 NVT, NPT,
+NPH rigid fixes, via either thermostatting and/or barostatting, is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
 The 2 NVE rigid fixes compute a global scalar which can be accessed by
 various :doc:`output commands <Howto_output>`.  The scalar value
 calculated by these fixes is "intensive".  The scalar is the current
@@ -798,13 +796,22 @@ are removed from this calculation, but only for the *rigid* and
 
 The 6 NVT, NPT, NPH rigid fixes compute a global scalar which can be
 accessed by various :doc:`output commands <Howto_output>`.  The scalar
-value calculated by these fixes is "extensive".  The scalar is the
-cumulative energy change due to the thermostatting and barostatting
-the fix performs.
+is the same cumulative energy change due to these fixes described
+above.  The scalar value calculated by this fix is "extensive".
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+these fixes to add the contribution due to the added forces on atoms
+to both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 
 All of the *rigid* styles (not the *rigid/small* styles) compute a
-global array of values which can be accessed by various :doc:`output commands <Howto_output>`.  Similar information about the bodies
-defined by the *rigid/small* styles can be accessed via the :doc:`compute rigid/local <compute_rigid_local>` command.
+global array of values which can be accessed by various :doc:`output
+commands <Howto_output>`.  Similar information about the bodies
+defined by the *rigid/small* styles can be accessed via the
+:doc:`compute rigid/local <compute_rigid_local>` command.
 
 The number of rows in the array is equal to the number of rigid
 bodies.  The number of columns is 15.  Thus for each rigid body, 15
diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index 116edd8c7e..8e8f3e0988 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -191,22 +191,29 @@ LAMMPS closely follows (:ref:`Andersen (1983) <Andersen3>`).
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to keeping the constraints to the
-system's virial as part of :doc:`thermodynamic output <thermo_style>`.
-The default is *virial yes*
+No information about these fixes is written to :doc:`binary restart
+files <restart>`.
 
-No information about these fixes is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to these fixes.  No global or per-atom quantities are
-stored by these fixes for access by various :doc:`output commands <Howto_output>`.  No parameter of these fixes can be used
-with the *start/stop* keywords of the :doc:`run <run>` command.  These
-fixes are not invoked during :doc:`energy minimization <minimize>`.
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+these fixes to add the contribution due to the added forces on atoms
+to both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
+No global or per-atom quantities are stored by these fixes for access
+by various :doc:`output commands <Howto_output>`.  No parameter of
+these fixes can be used with the *start/stop* keywords of the
+:doc:`run <run>` command.  These fixes are not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
 
 These fixes are part of the RIGID package.  They are only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 For computational efficiency, there can only be one shake or rattle
 fix defined in a simulation.
diff --git a/doc/src/fix_smd.rst b/doc/src/fix_smd.rst
index 8cbae29adf..8bf7c25478 100644
--- a/doc/src/fix_smd.rst
+++ b/doc/src/fix_smd.rst
@@ -48,10 +48,12 @@ Description
 """""""""""
 
 This fix implements several options of steered MD (SMD) as reviewed in
-:ref:`(Izrailev) <Izrailev>`, which allows to induce conformational changes
-in systems and to compute the potential of mean force (PMF) along the
-assumed reaction coordinate :ref:`(Park) <Park>` based on Jarzynski's
-equality :ref:`(Jarzynski) <Jarzynski>`.  This fix borrows a lot from :doc:`fix spring <fix_spring>` and :doc:`fix setforce <fix_setforce>`.
+:ref:`(Izrailev) <Izrailev>`, which allows to induce conformational
+changes in systems and to compute the potential of mean force (PMF)
+along the assumed reaction coordinate :ref:`(Park) <Park>` based on
+Jarzynski's equality :ref:`(Jarzynski) <Jarzynski>`.  This fix borrows
+a lot from :doc:`fix spring <fix_spring>` and :doc:`fix setforce
+<fix_setforce>`.
 
 You can apply a moving spring force to a group of atoms (\ *tether*
 style) or between two groups of atoms (\ *couple* style).  The spring
@@ -108,30 +110,36 @@ See the :doc:`read_restart <read_restart>` command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
 the operation of the fix continues in an uninterrupted fashion.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to the added forces on atoms to the
-system's virial as part of :doc:`thermodynamic output <thermo_style>`.
-The default is *virial no*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the added forces on atoms to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial no <fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *respa* option is supported by
-this fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator the fix is adding its forces. Default is the outermost level.
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
 
 This fix computes a vector list of 7 quantities, which can be accessed
-by various :doc:`output commands <Howto_output>`.  The quantities in the
-vector are in this order: the x-, y-, and z-component of the pulling
-force, the total force in direction of the pull, the equilibrium
-distance of the spring, the distance between the two reference points,
-and finally the accumulated PMF (the sum of pulling forces times
-displacement).
+by various :doc:`output commands <Howto_output>`.  The quantities in
+the vector are in this order: the x-, y-, and z-component of the
+pulling force, the total force in direction of the pull, the
+equilibrium distance of the spring, the distance between the two
+reference points, and finally the accumulated PMF (the sum of pulling
+forces times displacement).
 
 The force is the total force on the group of atoms by the spring.  In
 the case of the *couple* style, it is the force on the fix group
-(group-ID) or the negative of the force on the second group (group-ID2).
-The vector values calculated by this fix are "extensive".
+(group-ID) or the negative of the force on the second group
+(group-ID2).  The vector values calculated by this fix are
+"extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_spring.rst b/doc/src/fix_spring.rst
index 06b9279c4d..007f2cd278 100644
--- a/doc/src/fix_spring.rst
+++ b/doc/src/fix_spring.rst
@@ -100,11 +100,14 @@ last example holds the ion a distance 5 away from the pore axis
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy stored in the spring to the system's potential
-energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy stored in the spring to the global
+potential energy of the system as part of :doc:`thermodynamic output
+<thermo_style>`. The default setting for this fix is :doc:`fix_modify
+energy no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
 fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
diff --git a/doc/src/fix_spring_chunk.rst b/doc/src/fix_spring_chunk.rst
index a2d9945a0b..3d3069c53e 100644
--- a/doc/src/fix_spring_chunk.rst
+++ b/doc/src/fix_spring_chunk.rst
@@ -62,9 +62,11 @@ will define the same number of chunks. The restart data is only applied
 when the number of chunks matches. Otherwise the center of mass
 coordinates are recomputed.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy stored in all the springs to the system's potential
-energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy stored in all the springs to the global
+potential energy of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+energy no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
 fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
diff --git a/doc/src/fix_spring_self.rst b/doc/src/fix_spring_self.rst
index 8c5442943f..6cf0a9e0e7 100644
--- a/doc/src/fix_spring_self.rst
+++ b/doc/src/fix_spring_self.rst
@@ -44,15 +44,18 @@ plane, respectively.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the original coordinates of tethered atoms to :doc:`binary restart files <restart>`, so that the spring effect will be the
-same in a restarted simulation.  See the
-:doc:`read_restart <read_restart>` command for info on how to re-specify
-a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
+This fix writes the original coordinates of tethered atoms to
+:doc:`binary restart files <restart>`, so that the spring effect will
+be the same in a restarted simulation.  See the :doc:`read_restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy stored in the per-atom springs to the system's
-potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy stored in the per-atom springs to the
+global potential energy of the system as part of :doc:`thermodynamic
+output <thermo_style>`.  The default setting for this fix is
+:doc:`fix_modify energy no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by
 this fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
diff --git a/doc/src/fix_temp_berendsen.rst b/doc/src/fix_temp_berendsen.rst
index ae9f8a933a..59f4de64a9 100644
--- a/doc/src/fix_temp_berendsen.rst
+++ b/doc/src/fix_temp_berendsen.rst
@@ -132,14 +132,15 @@ you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
 this fix and by the compute should be the same.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change implied by a velocity rescaling to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
 
 This fix can ramp its target temperature over multiple runs, using the
 *start* and *stop* keywords of the :doc:`run <run>` command.  See the
diff --git a/doc/src/fix_temp_csvr.rst b/doc/src/fix_temp_csvr.rst
index 440a264ed5..ae276f9fc5 100644
--- a/doc/src/fix_temp_csvr.rst
+++ b/doc/src/fix_temp_csvr.rst
@@ -142,32 +142,36 @@ ensemble.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-These fixes write the cumulative global energy change and the
-random number generator states to :doc:`binary restart files <restart>`.
-See the :doc:`read_restart <read_restart>` command for info on how to
-re-specify a fix in an input script that reads a restart file,
-so that the selected fix continues in an uninterrupted fashion.  The
-random number generator state can only be restored when the number
-of processors remains unchanged from what is recorded in the restart file.
-
-No information about these fixes are written to :doc:`binary restart files <restart>`.
+These fixes write the cumulative global energy change and the random
+number generator states to :doc:`binary restart files <restart>`.  See
+the :doc:`read_restart <read_restart>` command for info on how to
+re-specify a fix in an input script that reads a restart file, so that
+the selected fix continues in an uninterrupted fashion.  The random
+number generator state can only be restored when the number of
+processors remains unchanged from what is recorded in the restart
+file.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by these
-fixes.  You can use it to assign a temperature :doc:`compute <compute>`
-you have defined to these fixes which will be used in its thermostatting
-procedure, as described above.  For consistency, the group used by
-these fixes and by the compute should be the same.
+fixes.  You can use it to assign a temperature :doc:`compute
+<compute>` you have defined to these fixes which will be used in its
+thermostatting procedure, as described above.  For consistency, the
+group used by these fixes and by the compute should be the same.
 
-These fixes can ramp its target temperature over multiple runs, using
-the *start* and *stop* keywords of the :doc:`run <run>` command.  See the
-:doc:`run <run>` command for details of how to do this.
-
-These fixes are not invoked during :doc:`energy minimization <minimize>`.
+The cumulative energy change in the system imposed by these fixes is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 These fixes compute a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to the fix.  The scalar value calculated by this fix
-is "extensive".
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+
+These fixes can ramp their target temperature over multiple runs,
+using the *start* and *stop* keywords of the :doc:`run <run>` command.
+See the :doc:`run <run>` command for details of how to do this.
+
+These fixes are not invoked during :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_temp_rescale.rst b/doc/src/fix_temp_rescale.rst
index b00d8e446a..125f74306e 100644
--- a/doc/src/fix_temp_rescale.rst
+++ b/doc/src/fix_temp_rescale.rst
@@ -100,13 +100,13 @@ ID of the new compute is the fix-ID + underscore + "temp", and the
 group for the new compute is the same as the fix group.
 
 Note that this is NOT the compute used by thermodynamic output (see
-the :doc:`thermo_style <thermo_style>` command) with ID = *thermo_temp*.
-This means you can change the attributes of this fix's temperature
-(e.g. its degrees-of-freedom) via the
-:doc:`compute_modify <compute_modify>` command or print this temperature
-during thermodynamic output via the :doc:`thermo_style custom <thermo_style>` command using the appropriate compute-ID.
-It also means that changing attributes of *thermo_temp* will have no
-effect on this fix.
+the :doc:`thermo_style <thermo_style>` command) with ID =
+*thermo_temp*.  This means you can change the attributes of this fix's
+temperature (e.g. its degrees-of-freedom) via the :doc:`compute_modify
+<compute_modify>` command or print this temperature during
+thermodynamic output via the :doc:`thermo_style custom <thermo_style>`
+command using the appropriate compute-ID.  It also means that changing
+attributes of *thermo_temp* will have no effect on this fix.
 
 Like other fixes that perform thermostatting, this fix can be used
 with :doc:`compute commands <compute>` that calculate a temperature
@@ -114,13 +114,14 @@ after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the :doc:`fix_modify <fix_modify>` command is used
-to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual :doc:`compute commands <compute>` to determine which ones include a bias.  In
-this case, the thermostat works in the following manner: the current
-temperature is calculated taking the bias into account, bias is
-removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
+default, but only if the :doc:`fix_modify <fix_modify>` command is
+used to assign a temperature compute to this fix that includes such a
+bias term.  See the doc pages for individual :doc:`compute commands
+<compute>` to determine which ones include a bias.  In this case, the
+thermostat works in the following manner: the current temperature is
+calculated taking the bias into account, bias is removed from each
+atom, thermostatting is performed on the remaining thermal degrees of
+freedom, and the bias is added back in.
 
 ----------
 
@@ -139,15 +140,15 @@ you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
 this fix and by the compute should be the same.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change implied by a velocity rescaling to the
-system's potential energy as part of :doc:`thermodynamic output
-<thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
 
 This fix can ramp its target temperature over multiple runs, using the
 *start* and *stop* keywords of the :doc:`run <run>` command.  See the
diff --git a/doc/src/fix_temp_rescale_eff.rst b/doc/src/fix_temp_rescale_eff.rst
index 4ad175b62f..01017c0267 100644
--- a/doc/src/fix_temp_rescale_eff.rst
+++ b/doc/src/fix_temp_rescale_eff.rst
@@ -38,7 +38,8 @@ particles.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
 fix.  You can use it to assign a temperature :doc:`compute <compute>`
@@ -46,14 +47,15 @@ you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
 this fix and by the compute should be the same.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy change implied by a velocity rescaling to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by this fix is
+included in the :doc:`thermodynamic output <thermo_style>` keywords
+*ecouple* and *econserve*.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
 
 This fix computes a global scalar which can be accessed by various
-:doc:`output commands <Howto_output>`.  The scalar is the cumulative
-energy change due to this fix.  The scalar value calculated by this
-fix is "extensive".
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
 
 This fix can ramp its target temperature over multiple runs, using the
 *start* and *stop* keywords of the :doc:`run <run>` command.  See the
diff --git a/doc/src/fix_tgnh_drude.rst b/doc/src/fix_tgnh_drude.rst
index 92781cd9e8..1854655a82 100644
--- a/doc/src/fix_tgnh_drude.rst
+++ b/doc/src/fix_tgnh_drude.rst
@@ -218,10 +218,10 @@ a fix in an input script that reads a restart file, so that the
 operation of the fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* and *press* options are
-supported by these fixes.  You can use them to assign a
-:doc:`compute <compute>` you have defined to this fix which will be used
-in its thermostatting or barostatting procedure, as described above.
-If you do this, note that the kinetic energy derived from the compute
+supported by these fixes.  You can use them to assign a :doc:`compute
+<compute>` you have defined to this fix which will be used in its
+thermostatting or barostatting procedure, as described above.  If you
+do this, note that the kinetic energy derived from the compute
 temperature should be consistent with the virial term computed using
 all atoms for the pressure.  LAMMPS will warn you if you choose to
 compute temperature on a subset of atoms.
@@ -229,42 +229,49 @@ compute temperature on a subset of atoms.
 .. note::
 
    If both the *temp* and *press* keywords are used in a single
-   thermo_modify command (or in two separate commands), then the order in
-   which the keywords are specified is important.  Note that a :doc:`pressure compute <compute_pressure>` defines its own temperature compute as
-   an argument when it is specified.  The *temp* keyword will override
-   this (for the pressure compute being used by fix npt), but only if the
-   *temp* keyword comes after the *press* keyword.  If the *temp* keyword
-   comes before the *press* keyword, then the new pressure compute
-   specified by the *press* keyword will be unaffected by the *temp*
-   setting.
+   thermo_modify command (or in two separate commands), then the order
+   in which the keywords are specified is important.  Note that a
+   :doc:`pressure compute <compute_pressure>` defines its own
+   temperature compute as an argument when it is specified.  The
+   *temp* keyword will override this (for the pressure compute being
+   used by fix npt), but only if the *temp* keyword comes after the
+   *press* keyword.  If the *temp* keyword comes before the *press*
+   keyword, then the new pressure compute specified by the *press*
+   keyword will be unaffected by the *temp* setting.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by these
-fixes to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system's potential energy as part of
-:doc:`thermodynamic output <thermo_style>`.
+The cumulative energy change in the system imposed by these fixes, due
+to thermostatting and/or barostatting, are included in the
+:doc:`thermodynamic output <thermo_style>` keywords *ecouple* and
+*econserve*.  See the :doc:`thermo_style <thermo_style>` doc page for
+details.
 
-These fixes compute a global scalar and a global vector of quantities,
-which can be accessed by various :doc:`output commands <Howto_output>`.
-The scalar value calculated by these fixes is "extensive"; the vector
-values are "intensive".
-The scalar is the cumulative energy change due to the fix.
-The vector stores the three temperatures :math:`T_\mathrm{M}`, :math:`T_\mathrm{R}` and :math:`T_\mathrm{D}`.
+These fixes compute a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the same
+cumulative energy change due to this fix described in the previous
+paragraph.  The scalar value calculated by this fix is "extensive".
+
+These fixes also compute a global vector of quantities, which can be
+accessed by various :doc:`output commands <Howto_output>`.  The vector
+values are "intensive".  The vector stores the three temperatures
+:math:`T_\mathrm{M}`, :math:`T_\mathrm{R}` and :math:`T_\mathrm{D}`.
 
 These fixes can ramp their external temperature and pressure over
-multiple runs, using the *start* and *stop* keywords of the
-:doc:`run <run>` command.  See the :doc:`run <run>` command for details of
-how to do this.
+multiple runs, using the *start* and *stop* keywords of the :doc:`run
+<run>` command.  See the :doc:`run <run>` command for details of how
+to do this.
 
-These fixes are not invoked during :doc:`energy minimization <minimize>`.
+These fixes are not invoked during :doc:`energy minimization
+<minimize>`.
 
 ----------
 
 Restrictions
 """"""""""""
 
-These fixes are only available when LAMMPS was built with the USER-DRUDE package.
-These fixes cannot be used with dynamic groups as defined by the :doc:`group <group>` command.
-These fixes cannot be used in 2D simulations.
+These fixes are only available when LAMMPS was built with the
+USER-DRUDE package.  These fixes cannot be used with dynamic groups as
+defined by the :doc:`group <group>` command.  These fixes cannot be
+used in 2D simulations.
 
 *X*\ , *y*\ , *z* cannot be barostatted if the associated dimension is not
 periodic.  *Xy*\ , *xz*\ , and *yz* can only be barostatted if the
diff --git a/doc/src/fix_ti_spring.rst b/doc/src/fix_ti_spring.rst
index 08bd6ff2a8..7003100631 100644
--- a/doc/src/fix_ti_spring.rst
+++ b/doc/src/fix_ti_spring.rst
@@ -89,13 +89,14 @@ time:
 
   \lambda(\tau) = \tau
 
-where :math:`\tau` is the scaled time variable *t/t_s*. The option *2* performs
-the lambda switching at a rate defined by the following switching
-function
+where :math:`\tau` is the scaled time variable *t/t_s*. The option *2*
+performs the lambda switching at a rate defined by the following
+switching function
 
 .. math::
 
-  \lambda(\tau) = \tau^5 \left( 70 \tau^4 - 315 \tau^3 + 540 \tau^2 - 420 \tau + 126 \right)
+  \lambda(\tau) = \tau^5 \left( 70 \tau^4 - 315 \tau^3 + 540 \tau^2 -
+  420 \tau + 126 \right)
 
 This function has zero slope as lambda approaches its extreme values
 (0 and 1), according to :ref:`de Koning <deKoning96>` this results in
@@ -106,36 +107,47 @@ increase in computational resources cost.
 
 .. note::
 
-   As described in :ref:`Freitas <Freitas1>`, it is important to keep the
-   center-of-mass fixed during the thermodynamic integration. A nonzero
-   total velocity will result in divergences during the integration due
-   to the fact that the atoms are 'attached' to their equilibrium
-   positions by the Einstein crystal. Check the option *zero* of :doc:`fix langevin <fix_langevin>` and :doc:`velocity <velocity>`. The use of
-   the Nose-Hoover thermostat (:doc:`fix nvt <fix_nh>`) is *NOT*
-   recommended due to its well documented issues with the canonical
-   sampling of harmonic degrees of freedom (notice that the *chain*
-   option will *NOT* solve this problem). The Langevin thermostat (:doc:`fix langevin <fix_langevin>`) correctly thermostats the system and we
-   advise its usage with ti/spring command.
+   As described in :ref:`Freitas <Freitas1>`, it is important to keep
+   the center-of-mass fixed during the thermodynamic integration. A
+   nonzero total velocity will result in divergences during the
+   integration due to the fact that the atoms are 'attached' to their
+   equilibrium positions by the Einstein crystal. Check the option
+   *zero* of :doc:`fix langevin <fix_langevin>` and :doc:`velocity
+   <velocity>`. The use of the Nose-Hoover thermostat (:doc:`fix nvt
+   <fix_nh>`) is *NOT* recommended due to its well documented issues
+   with the canonical sampling of harmonic degrees of freedom (notice
+   that the *chain* option will *NOT* solve this problem). The
+   Langevin thermostat (:doc:`fix langevin <fix_langevin>`) correctly
+   thermostats the system and we advise its usage with ti/spring
+   command.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the original coordinates of tethered atoms to :doc:`binary restart files <restart>`, so that the spring effect will be the
-same in a restarted simulation. See the :doc:`read restart <read_restart>` command for info on how to re-specify a fix
-in an input script that reads a restart file, so that the operation of
-the fix continues in an uninterrupted fashion.
+This fix writes the original coordinates of tethered atoms to
+:doc:`binary restart files <restart>`, so that the spring effect will
+be the same in a restarted simulation. See the :doc:`read restart
+<read_restart>` command for info on how to re-specify a fix in an
+input script that reads a restart file, so that the operation of the
+fix continues in an uninterrupted fashion.
 
-The :doc:`fix modify <fix_modify>` *energy* option is supported by this
-fix to add the energy stored in the per-atom springs to the system's
-potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy stored in the per-atom springs to the
+global potential energy of the system as part of :doc:`thermodynamic
+output <thermo_style>`. The default setting for this fix is
+:doc:`fix_modify energy no <fix_modify>`.
 
 This fix computes a global scalar and a global vector quantities which
 can be accessed by various :doc:`output commands <Howto_output>`. The
 scalar is an energy which is the sum of the spring energy for each
-atom, where the per-atom energy is 0.5 \* k \* r\^2. The vector has 2
-positions, the first one is the coupling parameter lambda and the
-second one is the time derivative of lambda. The scalar and vector
-values calculated by this fix are "extensive".
+atom, where the per-atom energy is :math:`0.5 \cdot k \cdot r^2`.
+The vector stores 2 values.  The first value is the coupling parameter lambda.
+The second value is the derivative of lambda with respect to the integer
+timestep *s*, i.e. :math:`\frac{d \lambda}{d s}`.  In order to obtain
+:math:`\frac{d \lambda}{d t}`,
+where t is simulation time, this 2nd value needs to be divided by the
+timestep size (e.g. 0.5 fs).  The scalar and vector values calculated
+by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst
index 39ff879138..2a2aba777d 100644
--- a/doc/src/fix_wall.rst
+++ b/doc/src/fix_wall.rst
@@ -331,23 +331,33 @@ perturbation on the particles:
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy of interaction between atoms and each wall to
-the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy of interaction between atoms and all the
+specified walls to the global potential energy of the system as part
+of :doc:`thermodynamic output <thermo_style>`.  The default setting
+for this fix is :doc:`fix_modify energy no <fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to the interaction between
-atoms and each wall to the system's virial as part of :doc:`thermodynamic output <thermo_style>`. The default is *virial no*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the interaction between atoms
+and all the specified walls to both the global pressure and per-atom
+stress of the system via the :doc:`compute pressure
+<compute_pressure>` and :doc:`compute stress/atom
+<compute_stress_atom>` commands.  The former can be accessed by
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify virial no <fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
-fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
-integrator the fix is adding its forces. Default is the outermost level.
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
 
 This fix computes a global scalar energy and a global vector of
-forces, which can be accessed by various :doc:`output commands <Howto_output>`.  Note that the scalar energy is the sum
-of interactions with all defined walls.  If you want the energy on a
+forces, which can be accessed by various :doc:`output commands
+<Howto_output>`.  Note that the scalar energy is the sum of
+interactions with all defined walls.  If you want the energy on a
 per-wall basis, you need to use multiple fix wall commands.  The
 length of the vector is equal to the number of walls defined by the
 fix.  Each vector value is the normal force on a specific wall.  Note
diff --git a/doc/src/fix_wall_body_polygon.rst b/doc/src/fix_wall_body_polygon.rst
index 6430317d43..079bd633ea 100644
--- a/doc/src/fix_wall_body_polygon.rst
+++ b/doc/src/fix_wall_body_polygon.rst
@@ -15,7 +15,7 @@ Syntax
 * k_n = normal repulsion strength (force/distance or pressure units)
 * c_n = normal damping coefficient (force/distance or pressure units)
 * c_t = tangential damping coefficient (force/distance or pressure units)
-* wallstyle = *xplane* or *yplane* or *zplane* or *zcylinder*
+* wallstyle = *xplane* or *yplane* or *zcylinder*
 * args = list of arguments for a particular style
 
   .. parsed-literal::
diff --git a/doc/src/fix_wall_ees.rst b/doc/src/fix_wall_ees.rst
index 2bab8c6056..cf689f3a77 100644
--- a/doc/src/fix_wall_ees.rst
+++ b/doc/src/fix_wall_ees.rst
@@ -56,20 +56,27 @@ Description
 """""""""""
 
 Fix *wall/ees* bounds the simulation domain on one or more of its
-faces with a flat wall that interacts with the ellipsoidal atoms in the
-group by generating a force on the atom in a direction perpendicular to
-the wall and a torque parallel with the wall.  The energy of
-wall-particle interactions E is given by:
+faces with a flat wall that interacts with the ellipsoidal atoms in
+the group by generating a force on the atom in a direction
+perpendicular to the wall and a torque parallel with the wall.  The
+energy of wall-particle interactions E is given by:
 
 .. math::
 
-   E = \epsilon \left[ \frac{2  \sigma_{LJ}^{12} \left(7 r^5+14 r^3 \sigma_{n}^2+3 r \sigma_{n}^4\right) }{945 \left(r^2-\sigma_{n}^2\right)^7} -\frac{ \sigma_{LJ}^6 \left(2 r \sigma_{n}^3+\sigma_{n}^2 \left(r^2-\sigma_{n}^2\right)\log{ \left[\frac{r-\sigma_{n}}{r+\sigma_{n}}\right]}\right) }{12 \sigma_{n}^5 \left(r^2-\sigma_{n}^2\right)} \right]\qquad \sigma_n < r < r_c
+   E = \epsilon \left[ \frac{2 \sigma_{LJ}^{12} \left(7 r^5+14 r^3
+   \sigma_{n}^2+3 r \sigma_{n}^4\right) }{945
+   \left(r^2-\sigma_{n}^2\right)^7} -\frac{ \sigma_{LJ}^6 \left(2 r
+   \sigma_{n}^3+\sigma_{n}^2 \left(r^2-\sigma_{n}^2\right)\log{
+   \left[\frac{r-\sigma_{n}}{r+\sigma_{n}}\right]}\right) }{12
+   \sigma_{n}^5 \left(r^2-\sigma_{n}^2\right)} \right]\qquad \sigma_n
+   < r < r_c
 
-Introduced by Babadi and Ejtehadi in :ref:`(Babadi) <BabadiEjtehadi>`. Here,
-*r* is the distance from the particle to the wall at position *coord*\ ,
-and Rc is the *cutoff* distance at which the particle and wall no
-longer interact. Also, :math:`\sigma_n` is the distance between center of
-ellipsoid and the nearest point of its surface to the wall as shown below.
+Introduced by Babadi and Ejtehadi in :ref:`(Babadi)
+<BabadiEjtehadi>`. Here, *r* is the distance from the particle to the
+wall at position *coord*\ , and Rc is the *cutoff* distance at which
+the particle and wall no longer interact. Also, :math:`\sigma_n` is
+the distance between center of ellipsoid and the nearest point of its
+surface to the wall as shown below.
 
 .. image:: JPG/fix_wall_ees_image.jpg
    :align: center
@@ -85,13 +92,15 @@ pre-factor is
 
 .. math::
 
-   8 \pi^2 \quad \rho_{wall} \quad \rho_{ellipsoid} \quad \epsilon \quad \sigma_a \quad \sigma_b \quad \sigma_c
+   8 \pi^2 \quad \rho_{wall} \quad \rho_{ellipsoid} \quad \epsilon
+   \quad \sigma_a \quad \sigma_b \quad \sigma_c
 
-where :math:`\epsilon` is the LJ energy parameter for the constituent LJ
-particles and :math:`\sigma_a`, :math:`\sigma_b`, and :math:`\sigma_c`
-are the radii of the ellipsoidal particles. :math:`\rho_{wall}` and
-:math:`\rho_{ellipsoid}` are the number density of the constituent
-particles, in the wall and ellipsoid respectively, in units of 1/volume.
+where :math:`\epsilon` is the LJ energy parameter for the constituent
+LJ particles and :math:`\sigma_a`, :math:`\sigma_b`, and
+:math:`\sigma_c` are the radii of the ellipsoidal
+particles. :math:`\rho_{wall}` and :math:`\rho_{ellipsoid}` are the
+number density of the constituent particles, in the wall and ellipsoid
+respectively, in units of 1/volume.
 
 .. note::
 
@@ -106,16 +115,56 @@ Fix *wall/region/ees* treats the surface of the geometric region defined
 by the *region-ID* as a bounding wall which interacts with nearby
 ellipsoidal particles according to the EES potential introduced above.
 
-Other details of this command are the same as for the :doc:`fix wall/region <fix_wall_region>` command.  One may also find an example
+Other details of this command are the same as for the :doc:`fix
+wall/region <fix_wall_region>` command.  One may also find an example
 of using this fix in the examples/USER/misc/ees/ directory.
 
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+No information about these fixes are written to :doc:`binary restart
+files <restart>`.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+these fixes to add the energy of interaction between atoms and all the
+specified walls or region wall to the global potential energy of the
+system as part of :doc:`thermodynamic output <thermo_style>`.  The
+default settings for these fixes are :doc:`fix_modify energy no
+<fix_modify>`.
+
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by
+these fixes. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
+
+These fixes computes a global scalar and a global vector of forces,
+which can be accessed by various :doc:`output commands
+<Howto_output>`.  See the :doc:`fix wall <fix_wall>` command for a
+description of the scalar and vector.
+
+No parameter of these fixes can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.
+
+The forces due to these fixes are imposed during an energy
+minimization, invoked by the :doc:`minimize <minimize>` command.
+
+.. note::
+
+   If you want the atom/wall interaction energy to be included in
+   the total potential energy of the system (the quantity being
+   minimized), you MUST enable the :doc:`fix_modify <fix_modify>` *energy*
+   option for this fix.
+
 Restrictions
 """"""""""""
 
-This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+These fixes are part of the USER-MISC package.  They are only enabled
+if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
-This fix requires that atoms be ellipsoids as defined by the
+These fixes requires that atoms be ellipsoids as defined by the
 :doc:`atom_style ellipsoid <atom_style>` command.
 
 Related commands
diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst
index bc59fd71a7..1eefc4aeae 100644
--- a/doc/src/fix_wall_gran.rst
+++ b/doc/src/fix_wall_gran.rst
@@ -199,11 +199,11 @@ the following table:
 |     1 | 1.0 if particle is in contact with wall,           |                |
 |       | 0.0 otherwise                                      |                |
 +-------+----------------------------------------------------+----------------+
-|     2 | Force :math:`f_x` exerted on the wall              | force units    |
+|     2 | Force :math:`f_x` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     3 | Force :math:`f_y` exerted on the wall              | force units    |
+|     3 | Force :math:`f_y` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     4 | Force :math:`f_z` exerted on the wall              | force units    |
+|     4 | Force :math:`f_z` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
 |     5 | :math:`x`-coordinate of contact point on wall      | distance units |
 +-------+----------------------------------------------------+----------------+
diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst
index bedf1165c1..9ed5bb7bcc 100644
--- a/doc/src/fix_wall_gran_region.rst
+++ b/doc/src/fix_wall_gran_region.rst
@@ -240,11 +240,11 @@ the following table:
 |     1 | 1.0 if particle is in contact with wall,           |                |
 |       | 0.0 otherwise                                      |                |
 +-------+----------------------------------------------------+----------------+
-|     2 | Force :math:`f_x` exerted on the wall              | force units    |
+|     2 | Force :math:`f_x` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     3 | Force :math:`f_y` exerted on the wall              | force units    |
+|     3 | Force :math:`f_y` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     4 | Force :math:`f_z` exerted on the wall              | force units    |
+|     4 | Force :math:`f_z` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
 |     5 | :math:`x`-coordinate of contact point on wall      | distance units |
 +-------+----------------------------------------------------+----------------+
diff --git a/doc/src/fix_wall_region.rst b/doc/src/fix_wall_region.rst
index 2359e27255..3803d4b74b 100644
--- a/doc/src/fix_wall_region.rst
+++ b/doc/src/fix_wall_region.rst
@@ -194,24 +194,32 @@ Restart, fix_modify, output, run start/stop, minimize info
 
 No information about this fix is written to :doc:`binary restart files <restart>`.
 
-The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
-fix to add the energy of interaction between atoms and the wall to the
-system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the energy of interaction between atoms and the region
+wall to the global potential energy of the system as part of
+:doc:`thermodynamic output <thermo_style>`.  The default setting for
+this fix is :doc:`fix_modify energy no <fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
-fix to add the contribution due to the interaction between
-atoms and each wall to the system's virial as part of :doc:`thermodynamic output <thermo_style>`. The default is *virial no*
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the interaction between atoms
+and the region wall to both the global pressure and per-atom stress of
+the system via the :doc:`compute pressure <compute_pressure>` and
+:doc:`compute stress/atom <compute_stress_atom>` commands.  The former
+can be accessed by :doc:`thermodynamic output <thermo_style>`.  The
+default setting for this fix is :doc:`fix_modify virial no
+<fix_modify>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
 fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
 integrator the fix is adding its forces. Default is the outermost level.
 
 This fix computes a global scalar energy and a global 3-length vector
-of forces, which can be accessed by various :doc:`output commands <Howto_output>`.  The scalar energy is the sum of energy
-interactions for all particles interacting with the wall represented
-by the region surface.  The 3 vector quantities are the x,y,z
-components of the total force acting on the wall due to the particles.
-The scalar and vector values calculated by this fix are "extensive".
+of forces, which can be accessed by various :doc:`output commands
+<Howto_output>`.  The scalar energy is the sum of energy interactions
+for all particles interacting with the wall represented by the region
+surface.  The 3 vector quantities are the x,y,z components of the
+total force acting on the wall due to the particles.  The scalar and
+vector values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
@@ -221,10 +229,10 @@ invoked by the :doc:`minimize <minimize>` command.
 
 .. note::
 
-   If you want the atom/wall interaction energy to be included in
-   the total potential energy of the system (the quantity being
-   minimized), you MUST enable the :doc:`fix_modify <fix_modify>` *energy*
-   option for this fix.
+   If you want the atom/wall interaction energy to be included in the
+   total potential energy of the system (the quantity being
+   minimized), you MUST enable the :doc:`fix_modify <fix_modify>`
+   *energy* option for this fix.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst
index 853bc6201c..8ec5a1308d 100644
--- a/doc/src/fix_widom.rst
+++ b/doc/src/fix_widom.rst
@@ -155,11 +155,11 @@ Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 This fix writes the state of the fix to :doc:`binary restart files
-<restart>`.  This includes information about the random number generator
-seed, the next timestep for Widom insertions etc.  See the
-:doc:`read_restart <read_restart>` command for info on how to re-specify
-a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
+<restart>`.  This includes information about the random number
+generator seed, the next timestep for Widom insertions etc.  See the
+:doc:`read_restart <read_restart>` command for info on how to
+re-specify a fix in an input script that reads a restart file, so that
+the operation of the fix continues in an uninterrupted fashion.
 
 .. note::
 
diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst
index 99f7efffd5..295c6a5e40 100644
--- a/doc/src/kim_commands.rst
+++ b/doc/src/kim_commands.rst
@@ -1,146 +1,65 @@
-.. index:: kim_init, kim_interactions, kim_query, kim_param, kim_property
+.. index:: kim_commands
 
-:ref:`kim_init<kim_init command>` command
-=========================================
-
-:ref:`kim_interactions<kim_interactions command>` command
-=========================================================
-
-:ref:`kim_query<kim_query command>` command
-===========================================
-
-:ref:`kim_param<kim_param command>` command
-===========================================
-
-:ref:`kim_property<kim_property command>` command
-=================================================
+kim command
+===========
 
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   kim_init model user_units unitarg
-   kim_interactions typeargs
-   kim_query variable formatarg query_function queryargs
-   kim_param get param_name index_range variables formatarg
-   kim_param set param_name index_range values
-   kim_property create  instance_id property_id
-   kim_property modify  instance_id key key_name key_name_key key_name_value
-   kim_property remove  instance_id key key_name
-   kim_property destroy instance_id
-   kim_property dump    file
+   kim sub-command args
 
-.. _formatarg_options:
+* sub-command = :ref:`init <kim_init>` or :ref:`interactions <interactions>` or
+  :ref:`query <query>` or :ref:`param <param>` or :ref:`property <property>`
 
-* model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
-* user_units = the LAMMPS :doc:`units <units>` style assumed in the LAMMPS input script
-* unitarg = *unit_conversion_mode* (optional)
-* typeargs = atom type to species mapping (one entry per atom type) or *fixed_types* for models with a preset fixed mapping
-* variable(s) = single name or list of names of (string style) LAMMPS variable(s) where a query result or parameter get result is stored. Variables that do not exist will be created by the command.
-* formatarg = *list, split, or explicit* (optional):
-
-  .. parsed-literal::
-
-     *list* = returns a single string with a list of space separated values
-            (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as
-            defined by the *variable* argument. [default for *kim_query*]
-     *split* = returns the values separately in new variables with names based
-            on the prefix specified in *variable* and a number appended to
-            indicate which element in the list of values is in the variable.
-     *explicit* = returns the values separately in one more more variable names
-            provided as arguments that precede *formatarg*\ . [default for *kim_param*]
-
-* query_function = name of the OpenKIM web API query function to be used
-* queryargs = a series of *keyword=value* pairs that represent the web query; supported keywords depend on the query function
-* param_name = name of a KIM portable model parameter
-* index_range = KIM portable model parameter index range (an integer for a single element, or pair of integers separated by a colon for a range of elements)
-* values = new value(s) to replace the current value(s) of a KIM portable model parameter
-* instance_id = a positive integer identifying the KIM property instance
-* property_id = identifier of a `KIM Property Definition <https://openkim.org/properties>`_, which can be (1) a property short name, (2) the full unique ID of the property (including the contributor and date), (3) a file name corresponding to a local property definition file
-* key_name = one of the keys belonging to the specified KIM property definition
-* key_name_key = a key belonging to a key-value pair (standardized in the `KIM Properties Framework <https://openkim.org/doc/schema/properties-framework>`__)
-* key_name_value = value to be associated with a key_name_key in a key-value pair
-* file = name of a file to write the currently defined set of KIM property instances to
+* args = arguments used by a particular sub-command
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
-   kim_interactions Si
-   kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
-   kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
-   kim_interactions C H O
-   kim_init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real
-   kim_interactions fixed_types
-   kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
-   kim_param get gamma 1 varGamma
-   kim_param set gamma 1 3.0
-   kim_property create  1 atomic-mass
-   kim_property modify  1 key mass source-value 26.98154
-   kim_property modify  1 key species source-value Al
-   kim_property remove  1 key species
-   kim_property destroy 1
-   kim_property dump    results.edn
-
-
-.. _kim_description:
+   kim init args
+   kim interactions args
+   kim query args
+   kim param args
+   kim property args
 
 Description
 """""""""""
 
-The set of *kim_commands* provide a high-level wrapper around the
+The *kim command* includes a set of sub-commands that allow LAMMPS users to use
+interatomic models (IM) (potentials and force fields) and their predictions for
+various physical properties archived in the
 `Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
-repository of interatomic models (IMs) (potentials and force fields),
-so that they can be used by LAMMPS scripts.  These commands do not implement
-any computations directly, but rather generate LAMMPS input commands based
-on the information retrieved from the OpenKIM repository to initialize and
-activate OpenKIM IMs and query their predictions for use in the LAMMPS script.
-All LAMMPS input commands generated and executed by *kim_commands* are
-echoed to the LAMMPS log file.
+repository.
 
-Benefits of Using OpenKIM IMs
------------------------------
-
-Employing OpenKIM IMs provides LAMMPS users with multiple benefits:
-
-Reliability
-^^^^^^^^^^^
-
-* All content archived in OpenKIM is reviewed by the `KIM Editor <https://openkim.org/governance/>`_ for quality.
-* IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded.
-* IMs in OpenKIM are exhaustively tested using `KIM Tests <https://openkim.org/doc/evaluation/kim-tests/>`_ that compute a host of material properties, and `KIM Verification Checks <https://openkim.org/doc/evaluation/kim-verification-checks/>`_ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the  `OpenKIM browse interface <https://openkim.org/browse>`_.
-
-Reproducibility
-^^^^^^^^^^^^^^^
-
-* Each IM in OpenKIM is issued a unique identifier (`KIM ID <https://openkim.org/doc/schema/kim-ids/>`_), which includes a version number (last three digits).  Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID.
-* OpenKIM is a member organization of `DataCite <https://datacite.org/>`_ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility.
-
-Convenience
-^^^^^^^^^^^
-
-* IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the *kim_init* command documented on this page.
-* The *kim_query* web query tool provides the ability to use the predictions of IMs for supported material properties (computed via `KIM Tests <https://openkim.org/doc/evaluation/kim-tests/>`_) as part of a LAMMPS input script setup and analysis.
-* Support is provided for unit conversion between the :doc:`unit style <units>` used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units.
+Using OpenKIM provides LAMMPS users with immediate access to a large number of
+verified IMs and their predictions. OpenKIM IMs have multiple benefits including
+`reliability, reproducibility and convenience <https://openkim.org/doc/overview/kim-features/>`_.
 
 .. _IM_types:
 
-Types of IMs in OpenKIM
------------------------
-
 There are two types of IMs archived in OpenKIM:
 
-.. _PM_type:
+1. The first type is called a *KIM Portable Model* (PM).  A KIM PM is an
+   independent computer implementation of an IM written in one of the languages
+   supported by KIM (C, C++, Fortran) that conforms to the KIM Application
+   Programming Interface (`KIM API <https://openkim.org/kim-api/>`_) Portable
+   Model Interface (PMI) standard.  A KIM PM will work seamlessly with any
+   simulation code that supports the KIM API/PMI standard (including LAMMPS; see
+   `complete list of supported codes <https://openkim.org/projects-using-kim/>`_).
+2. The second type is called a *KIM Simulator Model* (SM).  A KIM SM is an IM
+   that is implemented natively within a simulation code (\ *simulator*\ ) that
+   supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS.  A
+   separate SM package is archived in OpenKIM for each parameterization of the
+   IM, which includes all of the necessary parameter files, LAMMPS commands, and
+   metadata (supported species, units, etc.) needed to run the IM in LAMMPS.
 
-1. The first type is called a *KIM Portable Model* (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface (`KIM API <https://openkim.org/kim-api/>`_) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see `complete list of supported codes <https://openkim.org/projects-using-kim/>`_).
-2. The second type is called a *KIM Simulator Model* (SM). A KIM SM is an IM that is implemented natively within a simulation code (\ *simulator*\ ) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS.
-
-With these two IM types, OpenKIM can archive and test almost all IMs that
-can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
-the `upload instructions <https://openkim.org/doc/repository/adding-content/>`_.)
+With these two IM types, OpenKIM can archive and test almost all IMs that can be
+used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see the
+`upload instructions <https://openkim.org/doc/repository/adding-content/>`_.)
 
 OpenKIM IMs are uniquely identified by a
 `KIM ID <https://openkim.org/doc/schema/kim-ids/>`_.
@@ -155,7 +74,7 @@ By convention SM prefixes begin with *Sim_* to readily identify them.
 .. parsed-literal::
 
    SW_StillingerWeber_1985_Si__MO_405512056662_005
-   Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+   Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
 
 Each OpenKIM IM has a dedicated "Model Page" on `OpenKIM <https://openkim.org>`_
 providing all the information on the IM including a title, description,
@@ -169,16 +88,17 @@ The URL for the Model Page is constructed from the
 
    https://openkim.org/id/extended_KIM_ID
 
-For example, for the Stillinger--Weber potential
-listed above the Model Page is located at:
+For example, for the Stillinger-Weber potential listed above the Model Page is
+located at:
 
 .. parsed-literal::
 
    `https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005 <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_
 
-See the `current list of KIM PMs and SMs archived in OpenKIM <https://openkim.org/browse/models/by-species>`_.
-This list is sorted by species and can be filtered to display only
-IMs for certain species combinations.
+See the
+`current list of KIM PMs and SMs archived in OpenKIM <https://openkim.org/browse/models/by-species>`_.
+This list is sorted by species and can be filtered to display only IMs for
+certain species combinations.
 
 See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_ to
 learn how to install a pre-built binary of the OpenKIM Repository of Models.
@@ -187,94 +107,128 @@ learn how to install a pre-built binary of the OpenKIM Repository of Models.
    It is also possible to locally install IMs not archived in OpenKIM,
    in which case their names do not have to conform to the KIM ID format.
 
-Using OpenKIM IMs with LAMMPS
------------------------------
+Using OpenKIM IMs with LAMMPS (*kim init*, *kim interactions*)
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+Two sub-commands are employed when using OpenKIM IMs in LAMMPS, one to select
+the IM and perform necessary initialization (\ *kim init*\ ), and the second to
+set up the IM for use by executing any necessary LAMMPS commands
+(\ *kim interactions*\ ).  Both are required.
+
+Syntax
+------
+
+.. code-block:: LAMMPS
+
+   kim init model user_units unitarg
+   kim interactions typeargs
+
+.. _typeargs_options:
+
+* model = name of the KIM interatomic model (the KIM ID for models archived in
+  OpenKIM)
+* user_units = the LAMMPS :doc:`units <units>` style assumed in the LAMMPS
+  input script
+* unitarg = *unit_conversion_mode* (optional)
+* typeargs = atom type to species mapping (one entry per atom type) or
+  *fixed_types* for models with a preset fixed mapping
+
+Examples
+--------
+
+.. code-block:: LAMMPS
+
+   kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
+   kim interactions Si
+
+   kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 real
+   kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 metal unit_conversion_mode
+   kim interactions C H O
+
+   kim init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real
+   kim interactions fixed_types
 
-Two commands are employed when using OpenKIM IMs, one to select the
-IM and perform necessary initialization (\ *kim_init*\ ), and the second
-to set up the IM for use by executing any necessary LAMMPS commands
-(\ *kim_interactions*\ ). Both are required.
 
 See the *examples/kim* directory for example input scripts that use KIM PMs
 and KIM SMs.
 
-.. _kim_init command:
+.. _kim_init:
 
-OpenKIM IM Initialization (*kim_init*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+OpenKIM IM Initialization (*kim init*)
+--------------------------------------
 
-The *kim_init* mode command must be issued **before**
-the simulation box is created (normally at the top of the file).
-This command sets the OpenKIM IM that will be used and may issue
-additional commands changing LAMMPS default settings that are required
-for using the selected IM (such as :doc:`units <units>` or
-:doc:`atom_style <atom_style>`). If needed, those settings can be overridden,
-however, typically a script containing a *kim_init* command
-would not include *units* and *atom_style* commands.
+The *kim* command followed by *init* sub-command must be issued **before**
+the simulation box is created (normally at the top of the file).  This command
+sets the OpenKIM IM that will be used and may issue additional commands changing
+LAMMPS default settings that are required for using the selected IM (such as
+:doc:`units <units>` or :doc:`atom_style <atom_style>`).  If needed, those
+settings can be overridden, however, typically a script containing a *kim init*
+command would not include *units* and *atom_style* commands.
 
-The required arguments of *kim_init* are the *model* name of the
-IM to be used in the simulation (for an IM archived in OpenKIM this is
-its `extended KIM ID <https://openkim.org/doc/schema/kim-ids/>`_, and
-the *user_units*, which are the LAMMPS :doc:`units style <units>` used
-in the input script.  (Any dimensioned numerical values in the input
-script and values read in from files are expected to be in the
-*user_units* system.)
+The required arguments of *kim init* are the *model* name of the IM to be used
+in the simulation (for an IM archived in OpenKIM this is its
+`extended KIM ID <https://openkim.org/doc/schema/kim-ids/>`_, and the
+*user_units*, which are the LAMMPS :doc:`units style <units>` used in the input
+script. (Any dimensioned numerical values in the input script and values read in
+from files are expected to be in the *user_units* system.)
 
-The selected IM can be either a :ref:`KIM PM or a KIM SM <IM_types>`.
-For a KIM SM, the *kim_init* command verifies that the SM is designed
-to work with LAMMPS (and not another simulation code).
-In addition, the LAMMPS version used for defining
-the SM and the LAMMPS version being currently run are
-printed to help diagnose any incompatible changes to input script or
-command syntax between the two LAMMPS versions.
+The selected IM can be either a :ref:`KIM PM or a KIM SM <IM_types>`.  For a KIM
+SM, the *kim init* command verifies that the SM is designed to work with LAMMPS
+(and not another simulation code).  In addition, the LAMMPS version used for
+defining the SM and the LAMMPS version being currently run are printed to help
+diagnose any incompatible changes to input script or command syntax between the
+two LAMMPS versions.
 
-Based on the selected model *kim_init* may modify the
-:doc:`atom_style <atom_style>`.
-Some SMs have requirements for this setting. If this is the case, then
-*atom_style* will be set to the required style. Otherwise, the value is left
-unchanged (which in the absence of an *atom_style* command in the input script
-is the :doc:`default atom_style value <atom_style>`).
+Based on the selected model *kim init* may modify the
+:doc:`atom_style <atom_style>`.  Some SMs have requirements for this setting.
+If this is the case, then *atom_style* will be set to the required style.
+Otherwise, the value is left unchanged (which in the absence of an *atom_style*
+command in the input script is the
+:doc:`default atom_style value <atom_style>`).
 
-Regarding units, the *kim_init* command behaves in different ways depending
-on whether or not *unit conversion mode* is activated as indicated by the
-optional *unitarg* argument.
-If unit conversion mode is **not** active, then *user_units* must
-either match the required units of the IM or the IM must be able
-to adjust its units to match. (The latter is only possible with some KIM PMs;
-SMs can never adjust their units.) If a match is possible, the LAMMPS
-:doc:`units <units>` command is called to set the units to
-*user_units*\ . If the match fails, the simulation is terminated with
-an error.
+Regarding units, the *kim init* behaves in different ways depending on whether
+or not *unit conversion mode* is activated as indicated by the optional
+*unitarg* argument.
+If unit conversion mode is **not** active, then *user_units* must either match
+the required units of the IM or the IM must be able to adjust its units to
+match. (The latter is only possible with some KIM PMs; SMs can never adjust
+their units.) If a match is possible, the LAMMPS :doc:`units <units>` command is
+called to set the units to *user_units*\ .  If the match fails, the simulation
+is terminated with an error.  The *kim init* command also sets the
+default value for the :doc:`skin <neighbor>` (extra distance beyond force
+cutoff) as 2.0 Angstroms and sets the default value for the
+:doc:`timestep <timestep>` size as 1.0 femtosecond.
+
+Here is an example of a LAMMPS script to compute the cohesive energy of a
+face-centered cubic (fcc) lattice for the MEAM potential by Pascuet and
+Fernandez (2015) for Al.
 
-Here is an example of a LAMMPS script to compute the cohesive energy
-of a face-centered cubic (fcc) lattice for the Ercolessi and Adams (1994)
-potential for Al:
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
-   boundary         p p p
-   lattice          fcc 4.032
-   region           simbox block 0 1 0 1 0 1 units lattice
-   create_box       1 simbox
-   create_atoms     1 box
-   mass             1 26.981539
-   kim_interactions Al
-   run              0
-   variable         Ec equal (pe/count(all))/${_u_energy}
-   print            "Cohesive Energy = ${EcJ} eV"
+   kim          init Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 metal
+   boundary     p p p
+   lattice      fcc 4.049
+   region       simbox block 0 1 0 1 0 1 units lattice
+   create_box   1 simbox
+   create_atoms 1 box
+   mass         1 26.981539
+   kim          interactions Al
+   run          0
+   variable     Ec equal (pe/count(all))
+   print        "Cohesive Energy = ${Ec} eV"
 
-The above script will end with an error in the *kim_init* line if the
-IM is changed to another potential for Al that does not work with *metal*
-units. To address this *kim_init* offers the *unit_conversion_mode*
-as shown below.
-If unit conversion mode *is* active, then *kim_init* calls the LAMMPS
-:doc:`units <units>` command to set the units to the IM's required or
-preferred units. Conversion factors between the IM's units and the *user_units*
-are defined for all :doc:`physical quantities <units>` (mass, distance, etc.).
+The above script will end with an error in the *kim init* line if the IM is
+changed to another potential for Al that does not work with *metal* units.  To
+address this, *kim init* offers the *unit_conversion_mode* as shown below.
+
+If unit conversion mode *is* active, then *kim init* calls the LAMMPS
+:doc:`units <units>` command to set the units to the IM's required or preferred
+units.  Conversion factors between the IM's units and the *user_units* are
+defined for all :doc:`physical quantities <units>` (mass, distance, etc.).
 (Note that converting to or from the "lj" unit style is not supported.)
-These factors are stored as :doc:`internal style variables <variable>` with
-the following standard names:
+These factors are stored as :doc:`internal style variables <variable>` with the
+following standard names:
 
 .. parsed-literal::
 
@@ -297,127 +251,124 @@ If desired, the input script can be designed to work with these conversion
 factors so that the script will work without change with any OpenKIM IM.
 (This approach is used in the
 `OpenKIM Testing Framework <https://openkim.org/doc/evaluation/kim-tests/>`_.)
-For example, the script given above for the cohesive energy of fcc Al
-can be rewritten to work with any IM regardless of units. The following
-script constructs an fcc lattice with a lattice parameter defined in
-meters, computes the total energy, and prints the cohesive energy in
-Joules regardless of the units of the IM.
+
+For example, the script given above for the cohesive energy of fcc Al can be
+rewritten to work with any IM regardless of units.  The following script
+constructs an fcc lattice with a lattice parameter defined in meters, computes
+the total energy, and prints the cohesive energy in Joules regardless of the
+units of the IM.
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode
-   boundary         p p p
-   lattice          fcc 4.032e-10*${_u_distance}
-   region           simbox block 0 1 0 1 0 1 units lattice
-   create_box       1 simbox
-   create_atoms     1 box
-   mass             1 4.480134e-26*${_u_mass}
-   kim_interactions Al
-   run              0
-   variable         Ec_in_J equal (pe/count(all))/${_u_energy}
-   print            "Cohesive Energy = ${Ec_in_J} J"
+   kim          init Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 si unit_conversion_mode
+   boundary     p p p
+   lattice      fcc $(4.049e-10*v__u_distance)
+   region       simbox block 0 1 0 1 0 1 units lattice
+   create_box   1 simbox
+   create_atoms 1 box
+   mass         1 $(4.480134e-26*v__u_mass)
+   kim          interactions Al
+   neighbor     $(2e-10*v__u_distance) bin
+   run          0
+   variable     Ec_in_J equal (pe/count(all))/v__u_energy
+   print        "Cohesive Energy = ${Ec_in_J} J"
 
-Note the multiplication by ${_u_distance} and ${_u_mass} to convert
-from SI units (specified in the *kim_init* command) to whatever units the
-IM uses (metal in this case), and the division by ${_u_energy}
-to convert from the IM's energy units to SI units (Joule). This script
-will work correctly for any IM for Al (KIM PM or SM) selected by the
-*kim_init* command.
+Note the multiplication by `v__u_distance` and `v__u_mass` to convert from SI
+units (specified in the *kim init* command) to whatever units the IM uses (metal
+in this case), and the division by `v__u_energy` to convert from the IM's energy
+units to SI units (Joule).  This script will work correctly for any IM for Al
+(KIM PM or SM) selected by the *kim init* command.
 
 Care must be taken to apply unit conversion to dimensional variables read in
-from a file. For example, if a configuration of atoms is read in from a
-dump file using the :doc:`read_dump <read_dump>` command, the following can
-be done to convert the box and all atomic positions to the correct units:
+from a file.  For example, if a configuration of atoms is read in from a dump
+file using the :doc:`read_dump <read_dump>` command, the following can be done
+to convert the box and all atomic positions to the correct units:
 
 .. code-block:: LAMMPS
 
-   variable xyfinal equal xy*${_u_distance}
-   variable xzfinal equal xz*${_u_distance}
-   variable yzfinal equal yz*${_u_distance}
    change_box all x scale ${_u_distance} &
-                          y scale ${_u_distance} &
-                          z scale ${_u_distance} &
-                          xy final ${xyfinal} &
-                          xz final ${xzfinal} &
-                          yz final ${yzfinal} &
-                          remap
+                  y scale ${_u_distance} &
+                  z scale ${_u_distance} &
+                  xy final $(xy*v__u_distance) &
+                  xz final $(xz*v__u_distance) &
+                  yz final $(yz*v__u_distance) &
+                  remap
 
 .. note::
 
-   Unit conversion will only work if the conversion factors are placed in
-   all appropriate places in the input script. It is up to the user to do this
+   Unit conversion will only work if the conversion factors are placed in all
+   appropriate places in the input script.  It is up to the user to do this
    correctly.
 
-.. _kim_interactions command:
+.. _interactions:
 
-OpenKIM IM Execution (*kim_interactions*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+OpenKIM IM Execution (*kim interactions*)
+-----------------------------------------
 
 The second and final step in using an OpenKIM IM is to execute the
-*kim_interactions* command. This command must be preceded by a *kim_init*
+*kim interactions* command.  This command must be preceded by a *kim init*
 command and a command that defines the number of atom types *N* (such as
 :doc:`create_box <create_box>`).
-The *kim_interactions* command has one argument *typeargs*\ . This argument
+The *kim interactions* command has one argument *typeargs*\ .  This argument
 contains either a list of *N* chemical species, which defines a mapping between
-atom types in LAMMPS to the available species in the OpenKIM IM, or the
-keyword *fixed_types* for models that have a preset fixed mapping (i.e.
-the mapping between LAMMPS atom types and chemical species is defined by
-the model and cannot be changed). In the latter case, the user must consult
-the model documentation to see how many atom types there are and how they
-map to the chemical species.
+atom types in LAMMPS to the available species in the OpenKIM IM, or the keyword
+*fixed_types* for models that have a preset fixed mapping (i.e.  the mapping
+between LAMMPS atom types and chemical species is defined by the model and
+cannot be changed).  In the latter case, the user must consult the model
+documentation to see how many atom types there are and how they map to the
+chemical species.
 
-For example, consider an OpenKIM IM that supports Si and C species.
-If the LAMMPS simulation has four atom types, where the first three are Si,
-and the fourth is C, the following *kim_interactions* command would be used:
+For example, consider an OpenKIM IM that supports Si and C species.  If the
+LAMMPS simulation has four atom types, where the first three are Si, and the
+fourth is C, the following *kim interactions* command would be used:
 
 .. code-block:: LAMMPS
 
-   kim_interactions Si Si Si C
+   kim interactions Si Si Si C
 
 Alternatively, for a model with a fixed mapping the command would be:
 
 .. code-block:: LAMMPS
 
-   kim_interactions fixed_types
+   kim interactions fixed_types
 
-The *kim_interactions* command performs all the necessary steps to set up
-the OpenKIM IM selected in the *kim_init* command. The specific actions depend
-on whether the IM is a KIM PM or a KIM SM.  For a KIM PM,
-a :doc:`pair_style kim <pair_kim>` command is executed followed by
-the appropriate *pair_coeff* command. For example, for the
-Ercolessi and Adams (1994) KIM PM for Al set by the following commands:
+The *kim interactions* command performs all the necessary steps to set up the
+OpenKIM IM selected in the *kim init* command.  The specific actions depend on
+whether the IM is a KIM PM or a KIM SM.  For a KIM PM, a
+:doc:`pair_style kim <pair_kim>` command is executed followed by the appropriate
+*pair_coeff* command.  For example, for the Ercolessi and Adams (1994) KIM PM
+for Al set by the following commands:
 
 .. code-block:: LAMMPS
 
-   kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
    ...
    ...  box specification lines skipped
    ...
-   kim_interactions Al
+   kim interactions Al
 
-the *kim_interactions* command executes the following LAMMPS input commands:
+the *kim interactions* command executes the following LAMMPS input commands:
 
 .. code-block:: LAMMPS
 
    pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005
    pair_coeff * * Al
 
-For a KIM SM, the generated input commands may be more complex
-and require that LAMMPS is built with the required packages included
-for the type of potential being used. The set of commands to be executed
-is defined in the SM specification file, which is part of the SM package.
-For example, for the Strachan et al. (2003) ReaxFF SM
-set by the following commands:
+For a KIM SM, the generated input commands may be more complex and require that
+LAMMPS is built with the required packages included for the type of potential
+being used.  The set of commands to be executed is defined in the SM
+specification file, which is part of the SM package.  For example, for the
+Strachan et al.  (2003) ReaxFF SM set by the following commands:
 
 .. code-block:: LAMMPS
 
-   kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+   kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
    ...
    ...  box specification lines skipped
    ...
-   kim_interactions C H N O
+   kim interactions C H N O
 
-the *kim_interactions* command executes the following LAMMPS input commands:
+the *kim interactions* command executes the following LAMMPS input commands:
 
 .. code-block:: LAMMPS
 
@@ -427,325 +378,416 @@ the *kim_interactions* command executes the following LAMMPS input commands:
 
 .. note::
 
-    The files *lmp_control*, *ffield.reax.rdx* and *param.qeq*
-    are specific to the Strachan et al. (2003) ReaxFF parameterization
-    and are archived as part of the SM package in OpenKIM.
+    The files *lmp_control*, *ffield.reax.rdx* and *param.qeq* are specific to
+    the Strachan et al.  (2003) ReaxFF parameterization and are archived as part
+    of the SM package in OpenKIM.
 
 .. note::
 
-    Parameters like cutoff radii and charge tolerances,
-    which have an effect on IM predictions, are also included in the
-    SM definition ensuring reproducibility.
+    Parameters like cutoff radii and charge tolerances, which have an effect on
+    IM predictions, are also included in the SM definition ensuring
+    reproducibility.
 
 .. note::
 
-   When using *kim_init* and *kim_interactions* to select
-   and set up an OpenKIM IM, other LAMMPS commands
-   for the same functions (such as pair_style, pair_coeff, bond_style,
-   bond_coeff, fixes related to charge equilibration, etc.) should normally
-   not appear in the input script.
+   When using *kim init* and *kim interactions* to select and set up an OpenKIM
+   IM, other LAMMPS commands for the same functions (such as pair_style,
+   pair_coeff, bond_style, bond_coeff, fixes related to charge equilibration,
+   etc.) should normally not appear in the input script.
 
-.. _kim_query command:
+.. note::
 
-Using OpenKIM Web Queries in LAMMPS (*kim_query*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+   *kim interactions* must be called each time after the
+   :doc:`change_box <change_box>` command to provide the correct settings (it
+   should be called with the same :ref:`typeargs <typeargs_options>` as the
+   first call.)  The reason is that changing a periodic boundary to a
+   non-periodic one, or in general, using the *change_box* command after the
+   interactions are set via *kim interactions* or *pair_coeff* commands might
+   affect some of the settings.  For example, SM models containing Coulombic
+   terms in the interactions require different settings if a periodic boundary
+   changes to a non-periodic one.  In other cases, the second call to
+   *kim interactions* does not affect any other settings.
 
-The *kim_query* command performs a web query to retrieve the predictions
-of an IM set by *kim_init* for material properties archived in
+.. _query:
+
+Using OpenKIM Web Queries in LAMMPS (*kim query*)
+"""""""""""""""""""""""""""""""""""""""""""""""""
+
+The *kim query* command performs a web query to retrieve the predictions of an
+IM set by *kim init* for material properties archived in
 `OpenKIM <https://openkim.org>`_.
 
-.. note::
-
-   The *kim_query* command must be preceded by a *kim_init* command.
-
-The syntax for the *kim_query* command is as follows:
-
+Syntax
+------
 
 .. code-block:: LAMMPS
 
-   kim_query variable formatarg query_function queryargs
+   kim query variable formatarg query_function queryargs
+
+* variable(s) = single name or list of names of (string style) LAMMPS
+  variable(s) where a query result or parameter get result is stored.  Variables
+  that do not exist will be created by the command
+* formatarg = *list, split, or index* (optional):
+
+  .. parsed-literal::
+
+     *list* = returns a single string with a list of space separated values
+            (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as
+            defined by the *variable* argument. [default]
+     *split* = returns the values separately in new variables with names based
+            on the prefix specified in *variable* and a number appended to
+            indicate which element in the list of values is in the variable
+     *index* = returns a variable style index that can be incremented via the
+            next command.  This enables the construction of simple loops
+
+* query_function = name of the OpenKIM web API query function to be used
+* queryargs = a series of *keyword=value* pairs that represent the web query;
+  supported keywords depend on the query function
+
+Examples
+--------
+
+.. code-block:: LAMMPS
+
+   kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+   kim query model index get_available_models species=[Al] potential_type=[eam]
 
 The result of the query is stored in one or more
-:doc:`string style variables <variable>` as determined by the
-optional *formatarg* argument :ref:`documented above <formatarg_options>`.
-For the "list" setting of *formatarg* (or if *formatarg* is not
-specified), the result is returned as a space-separated list of
-values in *variable*\ .
-The *formatarg* keyword "split" separates the result values into
-individual variables of the form *prefix_I*, where *prefix* is set to the
-*kim_query* *variable* argument and *I* ranges from 1 to the number of
-returned values. The number and order of the returned values is determined
-by the type of query performed.  (Note that the "explicit" setting of
-*formatarg* is not supported by *kim_query*\ .)
+:doc:`string style variables <variable>` as determined by the optional
+*formatarg* argument.  For the "list"
+setting of *formatarg* (or if *formatarg* is not specified), the result is
+returned as a space-separated list of values in *variable*\ .  The *formatarg*
+keyword "split" separates the result values into individual variables of the
+form *prefix_I*, where *prefix* is set to the *kim query* *variable* argument
+and *I* ranges from 1 to the number of returned values.  The number and order of
+the returned values is determined by the type of query performed.  The
+*formatarg* keyword "index" returns a :doc:`variable style index <variable>`
+that can be incremented via the :doc:`next <next>` command.  This enables the
+construction of simple loops over the returned values by the type of query
+performed.
 
 .. note::
 
-   *kim_query* only supports queries that return a single result or
-   an array of values. More complex queries that return a JSON structure
-   are not currently supported. An attempt to use *kim_query* in such
-   cases will generate an error.
+   *kim query* only supports queries that return a single result or an array of
+   values.  More complex queries that return a JSON structure are not currently
+   supported.  An attempt to use *kim query* in such cases will generate an
+   error.
 
-The second required argument *query_function* is the name of the
-query function to be called (e.g. *get_lattice_constant_cubic*\ ).
-All following :doc:`arguments <Commands_parse>` are parameters handed over to
-the web query in the format *keyword=value*\ , where *value* is always
-an array of one or more comma-separated items in brackets.
-The list of supported keywords and the type and format of their values
-depend on the query function used. The current list of query functions
-is available on the OpenKIM webpage at
+The second required argument *query_function* is the name of the query function
+to be called (e.g.  *get_lattice_constant_cubic*\ ).  All following
+:doc:`arguments <Commands_parse>` are parameters handed over to the web query in
+the format *keyword=value*\ , where *value* is always an array of one or more
+comma-separated items in brackets.  The list of supported keywords and the type
+and format of their values depend on the query function used.  The current list
+of query functions is available on the OpenKIM webpage at
 `https://openkim.org/doc/usage/kim-query <https://openkim.org/doc/usage/kim-query>`_.
 
 .. note::
 
-   All query functions require the *model* keyword, which identifies
-   the IM whose predictions are being queried. This keyword is automatically
-   generated by *kim_query* based on the IM set in *kim_init* and must not
-   be specified as an argument to *kim_query*\ .
+   All query functions, except *get_available_models*, require the
+   *model* keyword, which identifies the IM whose predictions are being queried.
+   *kim query* automatically generates the *model* keyword based on the IM set
+   in by *kim init*, and it can be overwritten if specified as an argument to
+   the *kim query*\ .  Where *kim init* is not specified, the *model* keyword
+   must be provided as an argument to the *kim query*\ .
 
 .. note::
 
-   Each *query_function* is associated with a default method (implemented
-   as a `KIM Test <https://openkim.org/doc/evaluation/kim-tests/>`_)
-   used to compute this property. In cases where there are multiple
-   methods in OpenKIM for computing a property, a *method* keyword can
-   be provided to select the method of choice.  See the
-   `query documentation <https://openkim.org/doc/usage/kim-query>`_
-   to see which methods are available for a given *query_function*\ .
+   Each *query_function* is associated with a default method (implemented as a
+   `KIM Test <https://openkim.org/doc/evaluation/kim-tests/>`_) used to compute
+   this property.  In cases where there are multiple methods in OpenKIM for
+   computing a property, a *method* keyword can be provided to select the method
+   of choice.  See the
+   `query documentation <https://openkim.org/doc/usage/kim-query>`_ to see which
+   methods are available for a given *query_function*\ .
 
-*kim_query* Usage Examples and Further Clarifications
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+*kim query* Usage Examples and Further Clarifications
+-----------------------------------------------------
 
-The data obtained by *kim_query* commands can be used as part of the setup
-or analysis phases of LAMMPS simulations. Some examples are given below.
+The data obtained by *kim query* commands can be used as part of the setup or
+analysis phases of LAMMPS simulations.  Some examples are given below.
 
 **Define an equilibrium fcc crystal**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
-   boundary         p p p
-   kim_query        a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
-   lattice          fcc ${a0}
+   kim      init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   boundary p p p
+   kim      query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+   lattice  fcc ${a0}
    ...
 
-The *kim_query* command retrieves from `OpenKIM <https://openkim.org>`_
-the equilibrium lattice constant predicted by the Ercolessi and Adams (1994)
-potential for the fcc structure and places it in
-variable *a0*\ . This variable is then used on the next line to set up the
-crystal. By using *kim_query*, the user is saved the trouble and possible
-error of tracking this value down, or of having to perform an energy
-minimization to find the equilibrium lattice constant.
+.. code-block:: LAMMPS
+
+   units   metal
+   kim     query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+   lattice fcc ${a0}
+   ...
+
+The *kim query* command retrieves from `OpenKIM <https://openkim.org>`_ the
+equilibrium lattice constant predicted by the Ercolessi and Adams (1994)
+potential for the fcc structure and places it in variable *a0*\ .  This variable
+is then used on the next line to set up the crystal.  By using *kim query*, the
+user is saved the trouble and possible error of tracking this value down, or of
+having to perform an energy minimization to find the equilibrium lattice
+constant.
 
 .. note::
 
-    In *unit_conversion_mode* the results obtained from a
-    *kim_query* would need to be converted to the appropriate units system.
-    For example, in the above script, the lattice command would need to be
-    changed to: "lattice fcc ${a0}*${_u_distance}".
+    In *unit_conversion_mode* the results obtained from a *kim query* would need
+    to be converted to the appropriate units system.  For example, in the above
+    script, the lattice command would need to be changed to:
+    "lattice fcc $(v_a0*v__u_distance)".
 
 **Define an equilibrium hcp crystal**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal
-   boundary         p p p
-   kim_query        latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
-   variable         a0 equal latconst_1
-   variable         c0 equal latconst_2
-   variable         c_to_a equal ${c0}/${a0}
-   lattice          custom ${a0} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 ${c_to_a} &
-                    basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
+   kim      init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
+   boundary p p p
+   kim      query latconst split get_lattice_constant_hexagonal crystal=[hcp] species=[Zr] units=[angstrom]
+   lattice  custom ${latconst_1} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $(latconst_2/latconst_1) &
+            basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
    ...
 
-In this case the *kim_query* returns two arguments (since the hexagonal
-close packed (hcp) structure has two independent lattice constants).
-The *formatarg* keyword "split" places the two values into
-the variables *latconst_1* and *latconst_2*\ . (These variables are
-created if they do not already exist.) For convenience the variables
-*a0* and *c0* are created in order to make the remainder of the
-input script more readable.
+In this case the *kim query* returns two arguments (since the hexagonal close
+packed (hcp) structure has two independent lattice constants).  The *formatarg*
+keyword "split" places the two values into the variables *latconst_1* and
+*latconst_2*\ .  (These variables are created if they do not already exist.)
 
 **Define a crystal at finite temperature accounting for thermal expansion**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
-   boundary         p p p
-   kim_query        a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
-   kim_query        alpha get_linear_thermal_expansion_coefficient_cubic  crystal=["fcc"] species=["Al"] units=["1/K"] temperature=[293.15] temperature_units=["K"]
-   variable         DeltaT equal 300
-   lattice          fcc ${a0}*${alpha}*${DeltaT}
+   kim      init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   boundary p p p
+   kim      query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+   kim      query alpha get_linear_thermal_expansion_coefficient_cubic crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] temperature_units=[K]
+   variable DeltaT equal 300
+   lattice  fcc $(v_a0*v_alpha*v_DeltaT)
    ...
 
-As in the previous example, the equilibrium lattice constant is obtained
-for the Ercolessi and Adams (1994) potential. However, in this case the
-crystal is scaled to the appropriate lattice constant at room temperature
-(293.15 K) by using the linear thermal expansion constant predicted by the
-potential.
+As in the previous example, the equilibrium lattice constant is obtained for the
+Ercolessi and Adams (1994) potential.  However, in this case the crystal is
+scaled to the appropriate lattice constant at room temperature (293.15 K) by
+using the linear thermal expansion constant predicted by the potential.
 
 .. note::
 
-   When passing numerical values as arguments (as in the case
-   of the temperature in the above example) it is also possible to pass a
-   tolerance indicating how close to the value is considered a match.
-   If no tolerance is passed a default value is used. If multiple results
-   are returned (indicating that the tolerance is too large), *kim_query*
-   will return an error. See the
-   `query documentation <https://openkim.org/doc/usage/kim-query>`_
-   to see which numerical arguments and tolerances are available for a
-   given *query_function*\ .
+   When passing numerical values as arguments (as in the case of the temperature
+   in the above example) it is also possible to pass a tolerance indicating how
+   close to the value is considered a match.  If no tolerance is passed a default
+   value is used.  If multiple results are returned (indicating that the
+   tolerance is too large), *kim query* will return an error.  See the
+   `query documentation <https://openkim.org/doc/usage/kim-query>`_ to see which
+   numerical arguments and tolerances are available for a given
+   *query_function*\ .
 
 **Compute defect formation energy**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   kim      init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
    ...
    ... Build fcc crystal containing some defect and compute the total energy
    ... which is stored in the variable *Etot*
    ...
-   kim_query        Ec get_cohesive_energy_cubic crystal=["fcc"] species=["Al"] units=["eV"]
-   variable         Eform equal ${Etot} - count(all)*${Ec}
+   kim      query Ec get_cohesive_energy_cubic crystal=[fcc] species=[Al] units=[eV]
+   variable Eform equal ${Etot} - count(all)*${Ec}
    ...
 
-The defect formation energy *Eform* is computed by subtracting from *Etot* the
-ideal fcc cohesive energy of the atoms in the system obtained from
+The defect formation energy *Eform* is computed by subtracting the ideal fcc
+cohesive energy of the atoms in the system from *Etot*\ .  The ideal fcc
+cohesive energy of the atoms is obtained from
 `OpenKIM <https://openkim.org>`_ for the Ercolessi and Adams (1994) potential.
 
+**Retrieve equilibrium fcc crystal of all EAM potentials that support a specific species**
+
+.. code-block:: LAMMPS
+
+   kim   query model index get_available_models species=[Al] potential_type=[eam]
+   label model_loop
+   kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+   print "FCC lattice constant (${model} potential) = ${latconst}"
+   ...
+   ...   do something with current value of latconst
+   ...
+   next  model
+   jump  SELF model_loop
+
+In this example, the *index* mode of *formatarg* is used.  The first *kim query*
+returns the list of all available EAM potentials that support the *Al* species
+and archived in `OpenKIM <https://openkim.org>`_.  The result of the query
+operation is stored in the LAMMPS variable *model* as an index *variable*\ .
+This variable is used later to access the values one at a time within a loop as
+shown in the example.  The second *kim query* command retrieves from
+`OpenKIM <https://openkim.org>`_ the equilibrium lattice constant predicted by
+each potential for the fcc structure and places it in variable *latconst*\ .
+
 .. note::
 
-   *kim_query* commands return results archived in
-   `OpenKIM <https://openkim.org>`_. These results are obtained
-   using programs for computing material properties
-   (KIM Tests and KIM Test Drivers) that were contributed to OpenKIM.
-   In order to give credit to Test developers, the number of times results
-   from these programs are queried is tracked. No other information about
-   the nature of the query or its source is recorded.
+   *kim query* commands return results archived in
+   `OpenKIM <https://openkim.org>`_.  These results are obtained using programs
+   for computing material properties (KIM Tests and KIM Test Drivers) that were
+   contributed to OpenKIM.  In order to give credit to Test developers, the
+   number of times results from these programs are queried is tracked.  No other
+   information about the nature of the query or its source is recorded.
 
-.. _kim_param command:
 
-Accessing KIM Model Parameters from LAMMPS (*kim_param*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+.. _param:
 
-All IMs are functional forms containing a set of
-parameters.  The values of these parameters are typically
-selected to best reproduce a training set of quantum mechanical
-calculations or available experimental data.  For example, a
-Lennard-Jones potential intended to model argon might have the values of
-its two parameters, epsilon and sigma, fit to the
-dimer dissociation energy or thermodynamic properties at a critical point
-of the phase diagram.
+Accessing KIM Model Parameters from LAMMPS (*kim param*)
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-Normally a user employing an IM should not modify its parameters since,
-as noted above, these are selected to reproduce material properties.
-However, there are cases where accessing and modifying IM parameters
-is desired, such as for assessing uncertainty, fitting an IM,
-or working with an ensemble of IMs. As explained :ref:`above <IM_types>`,
-IMs archived in OpenKIM are either Portable Models (PMs) or
-Simulator Models (SMs). KIM PMs are complete independent implementations
-of an IM, whereas KIM SMs are wrappers to an IM implemented within LAMMPS.
-Two different mechanisms are provided for accessing IM parameters in these
-two cases:
+All IMs are functional forms containing a set of parameters.  These parameters'
+values are typically selected to best reproduce a training set of quantum
+mechanical calculations or available experimental data.  For example, a
+Lennard-Jones potential intended to model argon might have the values of its two
+parameters, epsilon, and sigma, fit to the dimer dissociation energy or
+thermodynamic properties at a critical point of the phase diagram.
 
-* For a KIM PM, the *kim_param* command can be used to *get* and *set* the values of the PM's parameters as explained below.
-* For a KIM SM, the user should consult the documentation page for the specific IM and follow instructions there for how to modify its parameters (if possible).
+Normally a user employing an IM should not modify its parameters since, as noted
+above, these are selected to reproduce material properties.  However, there are
+cases where accessing and modifying IM parameters is desired, such as for
+assessing uncertainty, fitting an IM, or working with an ensemble of IMs.  As
+explained :ref:`above <IM_types>`, IMs archived in OpenKIM are either Portable
+Models (PMs) or Simulator Models (SMs).  KIM PMs are complete independent
+implementations of an IM, whereas KIM SMs are wrappers to an IM implemented
+within LAMMPS.  Two different mechanisms are provided for accessing IM
+parameters in these two cases:
 
-The *kim_param get* and *kim_param set* commands provide an interface
-to access and change the parameters of a KIM PM that "publishes" its
-parameters and makes them publicly available (see the
+* For a KIM PM, the *kim param* command can be used to *get* and *set* the
+  values of the PM's parameters as explained below.
+* For a KIM SM, the user should consult the documentation page for the specific
+  IM and follow instructions there for how to modify its parameters (if
+  possible).
+
+The *kim param get* and *kim param set* commands provide an interface to access
+and change the parameters of a KIM PM that "publishes" its parameters and makes
+them publicly available (see the
 `KIM API documentation <https://kim-api.readthedocs.io/en/devel/features.html>`_
 for details).
 
 .. note::
 
-   The *kim_param get/set* commands must be preceded by *kim_init*\ .
-   The *kim_param set* command must additionally be preceded by a
-   *kim_interactions* command (or alternatively by a *pair_style kim*
-   and *pair_coeff* commands).  The *kim_param set* command may be used wherever a *pair_coeff* command may occur.
+   The *kim param set/get* command must be preceded by a *kim interactions*
+   command (or alternatively by a *pair_style kim* and *pair_coeff* commands).
+   The *kim param set* command may be used wherever a *pair_coeff* command may
+   occur.
 
-The syntax for the *kim_param* command is as follows:
+Syntax
+------
 
 .. code-block:: LAMMPS
 
-   kim_param get param_name index_range variable formatarg
-   kim_param set param_name index_range values
+   kim param get param_name index_range variable formatarg
+   kim param set param_name index_range values
 
-Here, *param_name* is the name of a KIM PM parameter (which is published
-by the PM and available for access). The specific string used to identify
-a parameter is defined by the PM. For example, for the
-`Stillinger--Weber (SW) potential in OpenKIM <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_,
-the parameter names are *A, B, p, q, sigma, gamma, cutoff, lambda, costheta0*\ .
+.. _formatarg_options:
+
+* param_name = name of a KIM portable model parameter (which is published by the
+  PM and available for access). The specific string used to identify a parameter
+  is defined by the PM.  For example, for the
+  `Stillinger-Weber (SW) potential in OpenKIM <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_,
+  the parameter names are *A, B, p, q, sigma, gamma, cutoff, lambda, costheta0*
+* index_range = KIM portable model parameter index range (an integer for a
+  single element, or pair of integers separated by a colon for a range of
+  elements)
+* variable(s) = single name or list of names of (string style) LAMMPS
+  variable(s) where a query result or parameter get result is stored.  Variables
+  that do not exist will be created by the command
+* formatarg = *list, split, or explicit* (optional):
+  .. parsed-literal::
+
+     *list* = returns a single string with a list of space separated values
+            (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as
+            defined by the *variable* argument.
+     *split* = returns the values separately in new variables with names based
+            on the prefix specified in *variable* and a number appended to
+            indicate which element in the list of values is in the variable
+     *explicit* = returns the values separately in one more more variable names
+            provided as arguments that precede *formatarg*\ . [default]
+* values = new value(s) to replace the current value(s) of a KIM portable model
+  parameter
 
 .. note::
 
    The list of all the parameters that a PM exposes for access/mutation are
-   automatically written to the lammps log file when *kim_init* is called.
+   automatically written to the lammps log file when *kim init* is called.
 
-Each published parameter of a KIM PM takes the form of an array of
-numerical values. The array can contain one element for a single-valued
-parameter, or a set of values. For example, the
+Each published parameter of a KIM PM takes the form of an array of numerical
+values.  The array can contain one element for a single-valued parameter, or a
+set of values.  For example, the
 `multispecies SW potential for the Zn-Cd-Hg-S-Se-Te system <https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002>`_
 has the same parameter names as the
 `single-species SW potential <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_,
 but each parameter array contains 21 entries that correspond to the parameter
 values used for each pairwise combination of the model's six supported species
-(this model does not have parameters specific to individual ternary
-combinations of its supported species).
+(this model does not have parameters specific to individual ternary combinations
+of its supported species).
 
-The *index_range* argument may either be an integer referring to
-a specific element within the array associated with the parameter
-specified by *param_name*, or a pair of integers separated by a colon
-that refer to a slice of this array.  In both cases, one-based indexing is
-used to refer to the entries of the array.
+The *index_range* argument may either be an integer referring to a specific
+element within the array associated with the parameter specified by
+*param_name*, or a pair of integers separated by a colon that refer to a slice
+of this array.  In both cases, one-based indexing is used to refer to the
+entries of the array.
 
 The result of a *get* operation for a specific *index_range* is stored in
-one or more :doc:`LAMMPS string style variables <variable>` as determined
-by the optional *formatarg* argument :ref:`documented above. <formatarg_options>`
-If not specified, the default for *formatarg* is "explicit" for the
-*kim_param* command.
+one or more :doc:`LAMMPS string style variables <variable>` as determined by the
+optional *formatarg* argument :ref:`documented above. <formatarg_options>` If
+not specified, the default for *formatarg* is "explicit" for the *kim param*
+command.
 
-For the case where the result is an array with multiple values
-(i.e. *index_range* contains a range), the optional "split" or "explicit"
-*formatarg* keywords can be used to separate the results into multiple
-variables; see the examples below.
-Multiple parameters can be retrieved with a single call to *kim_param get*
-by repeating the argument list following *get*\ .
+For the case where the result is an array with multiple values (i.e.
+*index_range* contains a range), the optional "split" or "explicit" *formatarg*
+keywords can be used to separate the results into multiple variables; see the
+examples below.  Multiple parameters can be retrieved with a single call to
+*kim param get* by repeating the argument list following *get*\ .
 
-For a *set* operation, the *values* argument contains the new value(s)
-for the element(s) of the parameter specified by *index_range*\ . For the case
-where multiple values are being set, *values* contains a set of values
-separated by spaces. Multiple parameters can be set with a single call to
-*kim_param set* by repeating the argument list following *set*\ .
+For a *set* operation, the *values* argument contains the new value(s) for the
+element(s) of the parameter specified by *index_range*\ .  For the case where
+multiple values are being set, *values* contains a set of values separated by
+spaces.  Multiple parameters can be set with a single call to *kim param set* by
+repeating the argument list following *set*\ .
 
-*kim_param* Usage Examples and Further Clarifications
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+*kim param* Usage Examples and Further Clarifications
+-----------------------------------------------------
 
-Examples of getting and setting KIM PM parameters with further
-clarifications are provided below.
+Examples of getting and setting KIM PM parameters with further clarifications
+are provided below.
 
 **Getting a scalar parameter**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
+   kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
    ...
-   kim_param        get A 1 VARA
+   kim interactions Si
+   kim param get A 1 VARA
 
-In this case, the value of the SW *A* parameter is retrieved and placed
-in the LAMMPS variable *VARA*\ . The variable *VARA* can be used
-in the remainder of the input script in the same manner as any other
-LAMMPS variable.
+or
+
+.. code-block:: LAMMPS
+
+   ...
+   pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+   pair_coeff * * Si
+   kim param get A 1 VARA
+
+In these cases, the value of the SW *A* parameter is retrieved and placed in the
+LAMMPS variable *VARA*\ .  The variable *VARA* can be used in the remainder of
+the input script in the same manner as any other LAMMPS variable.
 
 **Getting multiple scalar parameters with a single call**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
    ...
-   kim_param        get A 1 VARA B 1 VARB
+   kim interactions Si
+   kim param get A 1 VARA B 1 VARB
 
-This retrieves the *A* and *B* parameters of the SW potential and stores
-them in the LAMMPS variables *VARA* and *VARB*\ .
+In this example, it is shown how to retrieve the *A* and *B* parameters of the
+SW potential and store them in the LAMMPS variables *VARA* and *VARB*\ .
 
 **Getting a range of values from a parameter**
 
@@ -754,9 +796,10 @@ determined by the *formatarg* argument.
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
+   kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_param        get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe
+   kim interactions Te Zn Se
+   kim param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe
 
 In this case, *formatarg* is not specified and therefore the default
 "explicit" mode is used. (The behavior would be the same if the word
@@ -766,166 +809,176 @@ lambda retrieved by the *get* operation are placed in the LAMMPS variables
 
 .. note::
 
-   In the above example, elements 7--9 of the lambda parameter correspond
-   to Te-Te, Te-Zm and Te-Se interactions. This can be determined by visiting
-   the `model page for the specified potential <https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002>`_
-   and looking at its parameter file linked to at the bottom of the page
-   (file with .param ending) and consulting the README documentation
-   provided with the driver for the PM being used. A link to the driver
-   is provided at the top of the model page.
+   In the above example, elements 7-9 of the lambda parameter correspond to
+   Te-Te, Te-Zm and Te-Se interactions.  This can be determined by visiting the
+   `model page for the specified potential <https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002>`_
+   and looking at its parameter file linked to at the bottom of the page (file
+   with .param ending) and consulting the README documentation provided with the
+   driver for the PM being used.  A link to the driver is provided at the top of
+   the model page.
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_param        get lambda 15:17 LAMS list
-   variable         LAM_VALUE index ${LAMS}
-   label            loop_on_lambda
+   kim      interactions Te Zn Se
+   kim      param get lambda 15:17 LAMS list
+   variable LAM_VALUE index ${LAMS}
+   label    loop_on_lambda
    ...
-   ... do something with current value of lambda
+   ...      do something with the current value of lambda
    ...
-   next             LAM_VALUE
-   jump             SELF loop_on_lambda
+   next     LAM_VALUE
+   jump     SELF loop_on_lambda
 
-In this case, the "list" mode of *formatarg* is used.
-The result of the *get* operation is stored in the LAMMPS variable
-*LAMS* as a string containing the three retrieved values separated
-by spaces, e.g "1.0 2.0 3.0". This can be used in LAMMPS with an
-*index* variable to access the values one at a time within a loop
-as shown in the example. At each iteration of the loop *LAM_VALUE*
+In this case, the "list" mode of *formatarg* is used.  The result of the *get*
+operation is stored in the LAMMPS variable *LAMS* as a string containing the
+three retrieved values separated by spaces, e.g "1.0 2.0 3.0".  This can be used
+in LAMMPS with an *index* variable to access the values one at a time within a
+loop as shown in the example.  At each iteration of the loop *LAM_VALUE*
 contains the current value of lambda.
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_param        get lambda 15:17 LAM split
+   kim interactions Te Zn Se
+   kim param get lambda 15:17 LAM split
 
-In this case, the "split" mode of *formatarg* is used.
-The three values retrieved by the *get* operation are stored in
-the three LAMMPS variables *LAM_15*, *LAM_16* and *LAM_17*\ .
-The provided name "LAM" is used as prefix and the location in
-the lambda array is appended to create the variable names.
+In this case, the "split" mode of *formatarg* is used.  The three values
+retrieved by the *get* operation are stored in the three LAMMPS variables
+*LAM_15*, *LAM_16* and *LAM_17*\ .  The provided name "LAM" is used as prefix
+and the location in the lambda array is appended to create the variable names.
 
 **Setting a scalar parameter**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
+   kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
    ...
-   kim_interactions Si
-   kim_param        set gamma 1 2.6
+   kim interactions Si
+   kim param set gamma 1 2.6
 
 Here, the SW potential's gamma parameter is set to 2.6.  Note that the *get*
-and *set* commands work together, so that a *get* following a *set*
-operation will return the new value that was set. For example:
+and *set* commands work together, so that a *get* following a *set* operation
+will return the new value that was set.  For example,
 
 .. code-block:: LAMMPS
 
    ...
-   kim_interactions Si
-   kim_param        get gamma 1 ORIG_GAMMA
-   kim_param        set gamma 1 2.6
-   kim_param        get gamma 1 NEW_GAMMA
+   kim interactions Si
+   kim param get gamma 1 ORIG_GAMMA
+   kim param set gamma 1 2.6
+   kim param get gamma 1 NEW_GAMMA
    ...
-   print            "original gamma = ${ORIG_GAMMA}, new gamma = ${NEW_GAMMA}"
+   print "original gamma = ${ORIG_GAMMA}, new gamma = ${NEW_GAMMA}"
 
-Here, *ORIG_GAMMA* will contain the original gamma value for the SW
-potential, while *NEW_GAMMA* will contain the value 2.6.
+Here, *ORIG_GAMMA* will contain the original gamma value for the SW potential,
+while *NEW_GAMMA* will contain the value 2.6.
 
 **Setting multiple scalar parameters with a single call**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
+   kim      init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_interactions Cd Te
-   variable        VARG equal 2.6
-   variable        VARS equal 2.0951
-   kim_param       set gamma 1 ${VARG} sigma 3 ${VARS}
+   kim      interactions Cd Te
+   variable VARG equal 2.6
+   variable VARS equal 2.0951
+   kim      param set gamma 1 ${VARG} sigma 3 ${VARS}
 
-In this case, the first element of the *gamma* parameter and
-third element of the *sigma* parameter are set to 2.6 and 2.0951,
-respectively. This example also shows how LAMMPS variables can
-be used when setting parameters.
+In this case, the first element of the *gamma* parameter and third element of
+the *sigma* parameter are set to 2.6 and 2.0951, respectively.  This example
+also shows how LAMMPS variables can be used when setting parameters.
 
 **Setting a range of values of a parameter**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
+   kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_interactions Cd Te Zn Se Hg S
-   kim_param        set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415
+   kim interactions Cd Te Zn Se Hg S
+   kim param set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415
 
-In this case, elements 2 through 6 of the parameter *sigma*
-are set to the values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in
-order.
+In this case, elements 2 through 6 of the parameter *sigma* are set to the
+values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in order.
 
-.. _kim_property command:
+.. _property:
 
-Writing material properties computed in LAMMPS to standard KIM property instance format (*kim_property*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+Writing material properties in standard KIM Property Instance format (*kim property*)
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-As explained :ref:`above<kim_description>`,
-The OpenKIM system includes a collection of Tests (material property calculation codes),
-Models (interatomic potentials), Predictions, and Reference Data (DFT or experiments).
-Specifically, a KIM Test is a computation that when coupled with a KIM Model generates
-the prediction of that model for a specific material property rigorously defined
-by a KIM Property Definition (see the
+The OpenKIM system includes a
+collection of Tests (material property calculation codes), Models (interatomic
+potentials), Predictions, and Reference Data (DFT or experiments).
+Specifically, a KIM Test is a computation that when coupled with a KIM Model
+generates the prediction of that model for a specific material property
+rigorously defined by a KIM Property Definition (see the
 `KIM Properties Framework <https://openkim.org/doc/schema/properties-framework/>`__
-for further details). A prediction of a material property for a given model is a specific
-numerical realization of a property definition, referred to as a "Property
-Instance."  The objective of the *kim_property* command is to make it easy to
-output material properties in a standardized, machine readable, format that can be easily
-ingested by other programs.
-Additionally, it aims to make it as easy as possible to convert a LAMMPS script that computes a
-material property into a KIM Test that can then be uploaded to `openkim.org <https://openkim.org>`_
+for further details).  A prediction of a material property for a given model is
+a specific numerical realization of a property definition, referred to as a
+"Property Instance." The objective of the *kim property* command is to make it
+easy to output material properties in a standardized, machine readable, format
+that can be easily ingested by other programs.  Additionally, it aims to make it
+as easy as possible to convert a LAMMPS script that computes a material property
+into a KIM Test that can then be uploaded to
+`openkim.org <https://openkim.org>`_
 
-A developer interested in creating a KIM Test using a LAMMPS script should
-first determine whether a property definition that applies to their calculation
+A developer interested in creating a KIM Test using a LAMMPS script should first
+determine whether a property definition that applies to their calculation
 already exists in OpenKIM by searching the `properties page
 <https://openkim.org/properties>`_.  If none exists, it is possible to use a
 locally defined property definition contained in a file until it can be
 uploaded to the official repository (see below).  Once one or more applicable
-property definitions have been identified, the *kim_property create*,
-*kim_property modify*, *kim_property remove*, and *kim_property destroy*,
+property definitions have been identified, the *kim property create*,
+*kim property modify*, *kim property remove*, and *kim property destroy*,
 commands provide an interface to create, set, modify, remove, and destroy
-instances of them within a LAMMPS script.  Their general syntax is as follows:
+instances of them within a LAMMPS script.
+
+Syntax
+------
 
 .. code-block:: LAMMPS
 
-   kim_property create  instance_id property_id
-   kim_property modify  instance_id key key_name key_name_key key_name_value
-   kim_property remove  instance_id key key_name
-   kim_property destroy instance_id
-   kim_property dump    file
+   kim property create  instance_id property_id
+   kim property modify  instance_id key key_name key_name_key key_name_value
+   kim property remove  instance_id key key_name
+   kim property destroy instance_id
+   kim property dump    file
 
-Here, *instance_id* is a positive integer used to uniquely identify each
-property instance; (note that the results file can contain multiple property
-instances).  A property_id is an identifier of a
-`KIM Property Definition <https://openkim.org/properties>`_,
-which can be (1) a property short name, (2) the full unique ID of the property
-(including the contributor and date), (3) a file name corresponding to a local
-property definition file.  Examples of each of these cases are shown below:
+* instance_id = a positive integer identifying the KIM property instance;
+  (note that the results file can contain multiple property instances)
+* property_id = identifier of a
+  `KIM Property Definition <https://openkim.org/properties>`_, which can be (1)
+  a property short name, (2) the full unique ID of the property (including the
+  contributor and date), (3) a file name corresponding to a local property
+  definition file
+* key_name = one of the keys belonging to the specified KIM property definition
+* key_name_key = a key belonging to a key-value pair (standardized in the
+  `KIM Properties Framework <https://openkim.org/doc/schema/properties-framework>`__)
+* key_name_value = value to be associated with a key_name_key in a key-value
+  pair
+* file = name of a file to write the currently defined set of KIM property
+  instances to
+
+Examples of each of the three *property_id* cases are shown below,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property create 2 cohesive-energy-relation-cubic-crystal
+   kim property create 1 atomic-mass
+   kim property create 2 cohesive-energy-relation-cubic-crystal
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass
-   kim_property create 2 tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
+   kim property create 1 tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass
+   kim property create 2 tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 new-property.edn
-   kim_property create 2 /home/mary/marys-kim-properties/dissociation-energy.edn
+   kim property create 1 new-property.edn
+   kim property create 2 /home/mary/marys-kim-properties/dissociation-energy.edn
 
-In the last example, "new-property.edn" and "/home/mary/marys-kim-properties/dissociation-energy.edn" are the
-names of files that contain user-defined (local) property definitions.
+In the last example, "new-property.edn" and
+"/home/mary/marys-kim-properties/dissociation-energy.edn" are the names of files
+that contain user-defined (local) property definitions.
 
 A KIM property instance takes the form of a "map," i.e. a set of key-value
 pairs akin to Perl's hash, Python's dictionary, or Java's Hashtable.  It
@@ -943,14 +996,14 @@ as stipulated in the property definition.
 
     Each map assigned to a *key_name* must contain the *key_name_key*
     "source-value" and an associated *key_name_value* of the appropriate
-    type (as defined in the relevant KIM Property Definition).  For keys that are
-    defined as having physical units, the
-    "source-unit" *key_name_key* must also be given a string value recognized
-    by `GNU units <https://www.gnu.org/software/units/>`_.
+    type (as defined in the relevant KIM Property Definition).  For keys that
+    are defined as having physical units, the "source-unit" *key_name_key* must
+    also be given a string value recognized by
+    `GNU units <https://www.gnu.org/software/units/>`_.
 
-Once a *kim_property create* command has been given to instantiate a property
+Once a *kim property create* command has been given to instantiate a property
 instance, maps associated with the property's keys can be edited using the
-*kim_property modify* command.  In using this command, the special keyword
+*kim property modify* command.  In using this command, the special keyword
 "key" should be given, followed by the property key name and the key-value pair
 in the map associated with the key that is to be set.  For example, the
 `atomic-mass <https://openkim.org/properties/show/2016-05-11/brunnels@noreply.openkim.org/atomic-mass>`_
@@ -959,37 +1012,37 @@ An instance of this property could be created like so:
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property modify 1 key species source-value Al
-   kim_property modify 1 key mass    source-value 26.98154
-   kim_property modify 1 key mass    source-unit amu
+   kim property create 1 atomic-mass
+   kim property modify 1 key species source-value Al
+   kim property modify 1 key mass    source-value 26.98154
+   kim property modify 1 key mass    source-unit amu
 
 or, equivalently,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property modify 1 key species source-value Al       &
+   kim property create 1 atomic-mass
+   kim property modify 1 key species source-value Al       &
                          key mass    source-value 26.98154 &
                                      source-unit  amu
 
-*kim_property* Usage Examples and Further Clarifications
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+*kim property* Usage Examples and Further Clarifications
+--------------------------------------------------------
 
 **Create**
 
 .. code-block:: LAMMPS
 
-   kim_property create instance_id property_id
+   kim property create instance_id property_id
 
-The *kim_property create* command takes as input a property instance ID and the
+The *kim property create* command takes as input a property instance ID and the
 property definition name, and creates an initial empty property instance data
 structure.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property create 2 cohesive-energy-relation-cubic-crystal
+   kim property create 1 atomic-mass
+   kim property create 2 cohesive-energy-relation-cubic-crystal
 
 creates an empty property instance of the "atomic-mass" property definition
 with instance ID 1 and an empty instance of the
@@ -1002,32 +1055,32 @@ path of a file containing a valid property definition.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 new-property.edn
+   kim property create 1 new-property.edn
 
 where "new-property.edn" refers to a file name containing a new property
 definition that does not exist in OpenKIM.
 
 If the *property_id* given cannot be found in OpenKIM and no file of this name
 containing a valid property definition can be found, this command will produce
-an error with an appropriate message.  Calling *kim_property create* with the
+an error with an appropriate message.  Calling *kim property create* with the
 same instance ID multiple times will also produce an error.
 
 **Modify**
 
 .. code-block:: LAMMPS
 
-   kim_property modify instance_id key key_name key_name_key key_name_value
+   kim property modify instance_id key key_name key_name_key key_name_value
 
-The *kim_property modify* command incrementally builds the property instance
-by receiving property definition keys along with associated arguments. Each
+The *kim property modify* command incrementally builds the property instance
+by receiving property definition keys along with associated arguments.  Each
 *key_name* is associated with a map containing one or more key-value pairs (in
 the form of *key_name_key*-*key_name_value* pairs).  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property modify 1 key species source-value Al
-   kim_property modify 1 key mass    source-value 26.98154
-   kim_property modify 1 key mass    source-unit  amu
+   kim property modify 1 key species source-value Al
+   kim property modify 1 key mass    source-value 26.98154
+   kim property modify 1 key mass    source-unit  amu
 
 where the special keyword "key" is followed by a *key_name* ("species" or
 "mass" in the above) and one or more key-value pairs.  These key-value pairs
@@ -1036,7 +1089,7 @@ command line is reached.  Thus, the above could equivalently be written as
 
 .. code-block:: LAMMPS
 
-   kim_property modify 1 key species source-value Al       &
+   kim property modify 1 key species source-value Al       &
                          key mass    source-value 26.98154 &
                          key mass    source-unit  amu
 
@@ -1044,19 +1097,18 @@ As an example of modifying multiple key-value pairs belonging to the map of a
 single property key, the following command modifies the map of the
 "cohesive-potential-energy" property key to contain the key "source-unit" which
 is assigned a value of "eV" and the key "digits" which is assigned a value of
-5:
+5,
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key cohesive-potential-energy source-unit eV digits 5
+   kim property modify 2 key cohesive-potential-energy source-unit eV digits 5
 
 .. note::
 
-    The relevant data types of the values in the map are handled
-    automatically based on the specification of the key in the
-    KIM Property Definition.  In the example above,
-    this means that the value "eV" will automatically be interpreted as a string
-    while the value 5 will be interpreted as an integer.
+    The relevant data types of the values in the map are handled automatically
+    based on the specification of the key in the KIM Property Definition.  In
+    the example above, this means that the value "eV" will automatically be
+    interpreted as a string while the value 5 will be interpreted as an integer.
 
 The values contained in maps can either be scalars, as in all of the examples
 above, or arrays depending on which is stipulated in the corresponding Property
@@ -1067,7 +1119,7 @@ dimensionality of the array.
 
 .. note::
 
-   All array indexing used by *kim_property modify* is one-based, i.e. the
+   All array indexing used by *kim property modify* is one-based, i.e. the
    indices are enumerated 1, 2, 3, ...
 
 .. note::
@@ -1088,20 +1140,20 @@ of the "species" property key, we can do so by issuing:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key species source-value 1 Al
-   kim_property modify 2 key species source-value 2 Al
-   kim_property modify 2 key species source-value 3 Al
-   kim_property modify 2 key species source-value 4 Al
+   kim property modify 2 key species source-value 1 Al
+   kim property modify 2 key species source-value 2 Al
+   kim property modify 2 key species source-value 3 Al
+   kim property modify 2 key species source-value 4 Al
 
 .. note::
 
     No declaration of the number of elements in this array was given;
-    *kim_property modify* will automatically handle memory management to allow
+    *kim property modify* will automatically handle memory management to allow
     an arbitrary number of elements to be added to the array.
 
 .. note::
 
-   In the event that *kim_property modify* is used to set the value of an
+   In the event that *kim property modify* is used to set the value of an
    array index without having set the values of all lesser indices, they will
    be assigned default values based on the data type associated with the key in
    the map:
@@ -1124,8 +1176,8 @@ of the "species" property key, we can do so by issuing:
 
    .. code-block:: LAMMPS
 
-      kim_property create 2 cohesive-energy-relation-cubic-crystal
-      kim_property modify 2 key species source-value 4 Al
+      kim property create 2 cohesive-energy-relation-cubic-crystal
+      kim property modify 2 key species source-value 4 Al
 
    will result in the "source-value" key in the map for the property key
    "species" being assigned the array ["", "", "", "Al"].
@@ -1137,12 +1189,12 @@ included).  Thus, the snippet above could equivalently be written:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key species source-value 1:4 Al Al Al Al
+   kim property modify 2 key species source-value 1:4 Al Al Al Al
 
 Calling this command with a non-positive index, e.g.
-``kim_property modify 2 key species source-value 0 Al``, or an incorrect
+``kim property modify 2 key species source-value 0 Al``, or an incorrect
 number of input arguments, e.g.
-``kim_property modify 2 key species source-value 1:4 Al Al``, will result in an
+``kim property modify 2 key species source-value 1:4 Al Al``, will result in an
 error.
 
 As an example of modifying multidimensional arrays, consider the "basis-atoms"
@@ -1160,41 +1212,41 @@ with this key should be assigned the following value:
     [0.5, 0.0, 0.5],
     [0.0, 0.5, 0.5]]
 
-While each of the twelve components could be set individually, we can instead set
-each row at a time using colon notation:
+While each of the twelve components could be set individually, we can instead
+set each row at a time using colon notation:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0
-   kim_property modify 2 key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0
-   kim_property modify 2 key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5
-   kim_property modify 2 key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5
+   kim property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0
+   kim property modify 2 key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0
+   kim property modify 2 key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5
+   kim property modify 2 key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5
 
 Where the first index given refers to a row and the second index refers to a
 column.  We could, instead, choose to set each column at a time like so:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key basis-atom-coordinates source-value 1:4 1 0.0 0.5 0.5 0.0 &
+   kim property modify 2 key basis-atom-coordinates source-value 1:4 1 0.0 0.5 0.5 0.0 &
                          key basis-atom-coordinates source-value 1:4 2 0.0 0.5 0.0 0.5 &
                          key basis-atom-coordinates source-value 1:4 3 0.0 0.0 0.5 0.5
 
 .. note::
 
-   Multiple calls of *kim_property modify* made for the same instance ID
+   Multiple calls of *kim property modify* made for the same instance ID
    can be combined into a single invocation, meaning the following are
    both valid:
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 &
+      kim property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 &
                             key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0 &
                             key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5 &
                             key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key short-name source-value 1 fcc                         &
+      kim property modify 2 key short-name source-value 1 fcc                         &
                             key species source-value 1:4 Al Al Al Al                  &
                             key a source-value 1:5 3.9149 4.0000 4.032 4.0817 4.1602  &
                                   source-unit angstrom                                &
@@ -1211,46 +1263,46 @@ column.  We could, instead, choose to set each column at a time like so:
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key basis-atom-coordinates 1 1:3 0.0 0.0 0.0
+      kim property modify 2 key basis-atom-coordinates 1 1:3 0.0 0.0 0.0
 
    is valid but
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key basis-atom-coordinates 1:2 1:3 0.0 0.0 0.0 0.0 0.0 0.0
+      kim property modify 2 key basis-atom-coordinates 1:2 1:3 0.0 0.0 0.0 0.0 0.0 0.0
 
    is not.
 
 .. note::
 
-   After one sets a value in a map with the *kim_property modify* command,
+   After one sets a value in a map with the *kim property modify* command,
    additional calls will overwrite the previous value.
 
 **Remove**
 
 .. code-block:: LAMMPS
 
-   kim_property remove instance_id key key_name
+   kim property remove instance_id key key_name
 
-The *kim_property remove* command can be used to remove a property key from a
+The *kim property remove* command can be used to remove a property key from a
 property instance.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property remove 2 key basis-atom-coordinates
+   kim property remove 2 key basis-atom-coordinates
 
 **Destroy**
 
 .. code-block:: LAMMPS
 
-   kim_property destroy instance_id
+   kim property destroy instance_id
 
-The *kim_property destroy* command deletes a previously created property
+The *kim property destroy* command deletes a previously created property
 instance ID.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property destroy 2
+   kim property destroy 2
 
 .. note::
 
@@ -1259,56 +1311,56 @@ instance ID.  For example,
 
 **Dump**
 
-The *kim_property dump*  command can be used to write the content of all
+The *kim property dump*  command can be used to write the content of all
 currently defined property instances to a file:
 
 .. code-block:: LAMMPS
 
-   kim_property dump file
+   kim property dump file
 
 For example,
 
 .. code-block:: LAMMPS
 
-   kim_property dump results.edn
+   kim property dump results.edn
 
 .. note::
 
-    Issuing the *kim_property dump* command clears all existing property
+    Issuing the *kim property dump* command clears all existing property
     instances from memory.
 
 Citation of OpenKIM IMs
------------------------
+"""""""""""""""""""""""
 
 When publishing results obtained using OpenKIM IMs researchers are requested
 to cite the OpenKIM project :ref:`(Tadmor) <kim-mainpaper>`, KIM API
 :ref:`(Elliott) <kim-api>`, and the specific IM codes used in the simulations,
-in addition to the relevant scientific references for the IM.
-The citation format for an IM is displayed on its page on
-`OpenKIM <https://openkim.org>`_ along with the corresponding BibTex file,
-and is automatically added to the LAMMPS *log.cite* file.
+in addition to the relevant scientific references for the IM. The citation
+format for an IM is displayed on its page on
+`OpenKIM <https://openkim.org>`_ along with the corresponding BibTex file, and
+is automatically added to the LAMMPS citation reminder.
 
-Citing the IM software (KIM infrastructure and specific PM or SM codes)
-used in the simulation gives credit to the researchers who developed them
-and enables open source efforts like OpenKIM to function.
+Citing the IM software (KIM infrastructure and specific PM or SM codes) used in
+the simulation gives credit to the researchers who developed them and enables
+open source efforts like OpenKIM to function.
 
 Restrictions
 """"""""""""
 
-The set of *kim_commands* is part of the KIM package.  It is only enabled if
-LAMMPS is built with that package. A requirement for the KIM package,
-is the KIM API library that must be downloaded from the
-`OpenKIM website <https://openkim.org/kim-api/>`_ and installed before
-LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package
-is a dependency that is automatically downloaded and installed. The *kim_query*
-command requires the *libcurl* library to be installed.  The *kim_property*
+The *kim* command is part of the KIM package.  It is only enabled if LAMMPS is
+built with that package.  A requirement for the KIM package, is the KIM API
+library that must be downloaded from the
+`OpenKIM website <https://openkim.org/kim-api/>`_ and installed before LAMMPS is
+compiled.  When installing LAMMPS from binary, the kim-api package is a
+dependency that is automatically downloaded and installed.  The *kim query*
+command requires the *libcurl* library to be installed.  The *kim property*
 command requires *Python* 3.6 or later and the *kim-property* python package to
-be installed. See the KIM section of the :doc:`Packages details <Packages_details>`
-for details.
+be installed.  See the KIM section of the
+:doc:`Packages details <Packages_details>` for details.
 
-Furthermore, when using *kim_commands* to run KIM SMs, any packages required
-by the native potential being used or other commands or fixes that it invokes
-must be installed.
+Furthermore, when using *kim* command to run KIM SMs, any packages required by
+the native potential being used or other commands or fixes that it invokes must
+be installed.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 6a5ff44077..1613ff2fae 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -18,7 +18,7 @@ Syntax
        *gpu* args = Ngpu keyword value ...
          Ngpu = # of GPUs per node
          zero or more keyword/value pairs may be appended
-         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *device* or *blocksize*
+         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *platform* or *device_type* or *ocl_args*
            *neigh* value = *yes* or *no*
              yes = neighbor list build on GPU (default)
              no = neighbor list build on CPU
@@ -32,17 +32,20 @@ Syntax
              size = bin size for neighbor list construction (distance units)
            *split* = fraction
              fraction = fraction of atoms assigned to GPU (default = 1.0)
-           *gpuID* values = first last
-             first = ID of first GPU to be used on each node
-             last = ID of last GPU to be used on each node
-           *tpa* value = Nthreads
-             Nthreads = # of GPU threads used per atom
-           *device* value = device_type or platform_id:device_type or platform_id:custom,val1,val2,val3,..,val13
-             platform_id = numerical OpenCL platform id (default: -1)
-             device_type = *kepler* or *fermi* or *cypress* or *intel* or *phi* or *generic* or *custom*
-             val1,val2,... = custom OpenCL tune parameters (see below for details)
+           *tpa* value = Nlanes
+             Nlanes = # of GPU vector lanes (CUDA threads) used per atom
            *blocksize* value = size
              size = thread block size for pair force computation
+           *omp* value = Nthreads
+             Nthreads = number of OpenMP threads to use on CPU (default = 0)
+           *platform* value = id
+             id = For OpenCL, platform ID for the GPU or accelerator
+           *gpuID* values = id
+             id = ID of first GPU to be used on each node
+           *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom,val1,val2,...*
+             val1,val2,... = custom OpenCL accelerator configuration parameters (see below for details)
+           *ocl_args* value = args
+             args = List of additional OpenCL compiler arguments delimited by colons
        *intel* args = NPhi keyword value ...
          Nphi = # of co-processors per node
          zero or more keyword/value pairs may be appended
@@ -100,7 +103,7 @@ Syntax
              off = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default)
              on  = use device acceleration only for pair styles (and host acceleration for others)
        *omp* args = Nthreads keyword value ...
-         Nthread = # of OpenMP threads to associate with each MPI process
+         Nthreads = # of OpenMP threads to associate with each MPI process
          zero or more keyword/value pairs may be appended
          keywords = *neigh*
            *neigh* value = *yes* or *no*
@@ -112,12 +115,10 @@ Examples
 
 .. code-block:: LAMMPS
 
-   package gpu 1
+   package gpu 0
    package gpu 1 split 0.75
    package gpu 2 split -1.0
-   package gpu 1 device kepler
-   package gpu 1 device 2:generic
-   package gpu 1 device custom,32,4,8,256,11,128,256,128,32,64,8,128,128
+   package gpu 0 omp 2 device_type intelgpu
    package kokkos neigh half comm device
    package omp 0 neigh no
    package omp 4
@@ -174,10 +175,18 @@ simulations.
 The *gpu* style invokes settings associated with the use of the GPU
 package.
 
-The *Ngpu* argument sets the number of GPUs per node.  There must be
-at least as many MPI tasks per node as GPUs, as set by the mpirun or
-mpiexec command.  If there are more MPI tasks (per node)
-than GPUs, multiple MPI tasks will share each GPU.
+The *Ngpu* argument sets the number of GPUs per node. If *Ngpu* is 0
+and no other keywords are specified, GPU or accelerator devices are
+auto-selected. In this process, all platforms are searched for
+accelerator devices and GPUs are chosen if available. The device with
+the highest number of compute cores is selected. The number of devices
+is increased to be the number of matching accelerators with the same
+number of compute cores. If there are more devices than MPI tasks,
+the additional devices will be unused. The auto-selection of GPUs/
+accelerator devices and platforms can be restricted by specifying
+a non-zero value for *Ngpu* and / or using the *gpuID*, *platform*,
+and *device_type* keywords as described below. If there are more MPI
+tasks (per node) than GPUs, multiple MPI tasks will share each GPU.
 
 Optional keyword/value pairs can also be specified.  Each has a
 default value as listed below.
@@ -212,18 +221,8 @@ overlapped with all other computations on the CPU.
 
 The *binsize* keyword sets the size of bins used to bin atoms in
 neighbor list builds performed on the GPU, if *neigh* = *yes* is set.
-If *binsize* is set to 0.0 (the default), then bins = the size of the
-pairwise cutoff + neighbor skin distance.  This is 2x larger than the
-LAMMPS default used for neighbor list building on the CPU.  This will
-be close to optimal for the GPU, so you do not normally need to use
-this keyword.  Note that if you use a longer-than-usual pairwise
-cutoff, e.g. to allow for a smaller fraction of KSpace work with a
-:doc:`long-range Coulombic solver <kspace_style>` because the GPU is
-faster at performing pairwise interactions, then it may be optimal to
-make the *binsize* smaller than the default.  For example, with a
-cutoff of 20\*sigma in LJ :doc:`units <units>` and a neighbor skin
-distance of sigma, a *binsize* = 5.25\*sigma can be more efficient than
-the default.
+If *binsize* is set to 0.0 (the default), then the binsize is set
+automatically using heuristics in the GPU package.
 
 The *split* keyword can be used for load balancing force calculations
 between CPU and GPU cores in GPU-enabled pair styles. If 0 < *split* <
@@ -257,63 +256,79 @@ cores would perform force calculations for some fraction of the
 particles at the same time the GPUs performed force calculation for
 the other particles.
 
-The *gpuID* keyword allows selection of which GPUs on each node will
-be used for a simulation.  The *first* and *last* values specify the
-GPU IDs to use (from 0 to Ngpu-1).  By default, first = 0 and last =
-Ngpu-1, so that all GPUs are used, assuming Ngpu is set to the number
-of physical GPUs.  If you only wish to use a subset, set Ngpu to a
-smaller number and first/last to a sub-range of the available GPUs.
+The *gpuID* keyword is used to specify the first ID for the GPU or
+other accelerator that LAMMPS will use. For example, if the ID is
+1 and *Ngpu* is 3, GPUs 1-3 will be used. Device IDs should be
+determined from the output of nvc_get_devices, ocl_get_devices,
+or hip_get_devices
+as provided in the lib/gpu directory. When using OpenCL with
+accelerators that have main memory NUMA, the accelerators can be
+split into smaller virtual accelerators for more efficient use
+with MPI.
 
-The *tpa* keyword sets the number of GPU thread per atom used to
+The *tpa* keyword sets the number of GPU vector lanes per atom used to
 perform force calculations.  With a default value of 1, the number of
-threads will be chosen based on the pair style, however, the value can
+lanes will be chosen based on the pair style, however, the value can
 be set explicitly with this keyword to fine-tune performance.  For
 large cutoffs or with a small number of particles per GPU, increasing
-the value can improve performance. The number of threads per atom must
-be a power of 2 and currently cannot be greater than 32.
-
-The *device* keyword can be used to tune parameters optimized for a
-specific accelerator and platform when using OpenCL. OpenCL supports
-the concept of a **platform**\ , which represents one or more devices that
-share the same driver (e.g. there would be a different platform for
-GPUs from different vendors or for CPU based accelerator support).
-In LAMMPS only one platform can be active at a time and by default
-the first platform with an accelerator is selected. This is equivalent
-to using a platform ID of -1. The platform ID is a number corresponding
-to the output of the ocl_get_devices tool. The platform ID is passed
-to the GPU library, by prefixing the *device* keyword with that number
-separated by a colon. For CUDA, the *device* keyword is ignored.
-Currently, the device tuning support is limited to NVIDIA Kepler, NVIDIA
-Fermi, AMD Cypress, Intel x86_64 CPU, Intel Xeon Phi, or a generic device.
-More devices may be added later.  The default device type can be
-specified when building LAMMPS with the GPU library, via setting a
-variable in the lib/gpu/Makefile that is used.
-
-In addition, a device type *custom* is available, which is followed by
-13 comma separated numbers, which allows to set those tweakable parameters
-from the package command. It can be combined with the (colon separated)
-platform id. The individual settings are:
-
-* MEM_THREADS
-* THREADS_PER_ATOM
-* THREADS_PER_CHARGE
-* BLOCK_PAIR
-* MAX_SHARED_TYPES
-* BLOCK_NBOR_BUILD
-* BLOCK_BIO_PAIR
-* BLOCK_ELLIPSE
-* WARP_SIZE
-* PPPM_BLOCK_1D
-* BLOCK_CELL_2D
-* BLOCK_CELL_ID
-* MAX_BIO_SHARED_TYPES
+the value can improve performance. The number of lanes per atom must
+be a power of 2 and currently cannot be greater than the SIMD width
+for the GPU / accelerator. In the case it exceeds the SIMD width, it
+will automatically be decreased to meet the restriction.
 
 The *blocksize* keyword allows you to tweak the number of threads used
 per thread block. This number should be a multiple of 32 (for GPUs)
 and its maximum depends on the specific GPU hardware. Typical choices
 are 64, 128, or 256. A larger block size increases occupancy of
 individual GPU cores, but reduces the total number of thread blocks,
-thus may lead to load imbalance.
+thus may lead to load imbalance. On modern hardware, the sensitivity
+to the blocksize is typically low.
+
+The *Nthreads* value for the *omp* keyword sets the number of OpenMP
+threads allocated for each MPI task. This setting controls OpenMP
+parallelism only for routines run on the CPUs. For more details on
+setting the number of OpenMP threads, see the discussion of the
+*Nthreads* setting on this doc page for the "package omp" command.
+The meaning of *Nthreads* is exactly the same for the GPU, USER-INTEL,
+and GPU packages.
+
+The *platform* keyword is only used with OpenCL to specify the ID for
+an OpenCL platform. See the output from ocl_get_devices in the lib/gpu
+directory. In LAMMPS only one platform can be active at a time and by
+default (id=-1) the platform is auto-selected to find the GPU with the
+most compute cores. When *Ngpu* or other keywords are specified, the
+auto-selection is appropriately restricted. For example, if *Ngpu* is
+3, only platforms with at least 3 accelerators are considered. Similar
+restrictions can be enforced by the *gpuID* and *device_type* keywords.
+
+The *device_type* keyword can be used for OpenCL to specify the type of
+GPU to use or specify a custom configuration for an accelerator. In most
+cases this selection will be automatic and there is no need to use the
+keyword. The *applegpu* type is not specific to a particular GPU vendor,
+but is separate due to the more restrictive Apple OpenCL implementation.
+For expert users, to specify a custom configuration, the *custom* keyword
+followed by the next parameters can be specified:
+
+CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH,
+THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR,
+BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD,
+BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES,
+PPPM_MAX_SPLINE.
+
+CONFIG_ID can be 0. SHUFFLE_AVAIL in {0,1} indicates that inline-PTX
+(NVIDIA) or OpenCL extensions (Intel) should be used for horizontal
+vector operations. FAST_MATH in {0,1} indicates that OpenCL fast math
+optimizations are used during the build and hardware-accelerated
+transcendental functions are used when available. THREADS_PER_* give the
+default *tpa* values for ellipsoidal models, styles using charge, and
+any other styles. The BLOCK_* parameters specify the block sizes for
+various kernel calls and the MAX_*SHARED*_ parameters are used to
+determine the amount of local shared memory to use for storing model
+parameters.
+
+For OpenCL, the routines are compiled at runtime for the specified GPU
+or accelerator architecture. The *ocl_args* keyword can be used to
+specify additional flags for the runtime build.
 
 ----------
 
@@ -331,44 +346,13 @@ built with co-processor support.
 Optional keyword/value pairs can also be specified.  Each has a
 default value as listed below.
 
-The *omp* keyword determines the number of OpenMP threads allocated
-for each MPI task when any portion of the interactions computed by a
-USER-INTEL pair style are run on the CPU.  This can be the case even
-if LAMMPS was built with co-processor support; see the *balance*
-keyword discussion below.  If you are running with less MPI tasks/node
-than there are CPUs, it can be advantageous to use OpenMP threading on
-the CPUs.
-
-.. note::
-
-   The *omp* keyword has nothing to do with co-processor threads on
-   the Xeon Phi; see the *tpc* and *tptask* keywords below for a
-   discussion of co-processor threads.
-
-The *Nthread* value for the *omp* keyword sets the number of OpenMP
-threads allocated for each MPI task.  Setting *Nthread* = 0 (the
-default) instructs LAMMPS to use whatever value is the default for the
-given OpenMP environment. This is usually determined via the
-*OMP_NUM_THREADS* environment variable or the compiler runtime, which
-is usually a value of 1.
-
-For more details, including examples of how to set the OMP_NUM_THREADS
-environment variable, see the discussion of the *Nthreads* setting on
-this doc page for the "package omp" command.  Nthreads is a required
-argument for the USER-OMP package.  Its meaning is exactly the same
-for the USER-INTEL package.
-
-.. note::
-
-   If you build LAMMPS with both the USER-INTEL and USER-OMP
-   packages, be aware that both packages allow setting of the *Nthreads*
-   value via their package commands, but there is only a single global
-   *Nthreads* value used by OpenMP.  Thus if both package commands are
-   invoked, you should insure the two values are consistent.  If they are
-   not, the last one invoked will take precedence, for both packages.
-   Also note that if the :doc:`-sf hybrid intel omp command-line switch <Run_options>` is used, it invokes a "package intel"
-   command, followed by a "package omp" command, both with a setting of
-   *Nthreads* = 0.
+The *Nthreads* value for the *omp* keyword sets the number of OpenMP
+threads allocated for each MPI task. This setting controls OpenMP
+parallelism only for routines run on the CPUs. For more details on
+setting the number of OpenMP threads, see the discussion of the
+*Nthreads* setting on this doc page for the "package omp" command.
+The meaning of *Nthreads* is exactly the same for the GPU, USER-INTEL,
+and GPU packages.
 
 The *mode* keyword determines the precision mode to use for
 computing pair style forces, either on the CPU or on the co-processor,
@@ -574,7 +558,7 @@ result in better performance for certain configurations and system sizes.
 The *omp* style invokes settings associated with the use of the
 USER-OMP package.
 
-The *Nthread* argument sets the number of OpenMP threads allocated for
+The *Nthreads* argument sets the number of OpenMP threads allocated for
 each MPI task.  For example, if your system has nodes with dual
 quad-core processors, it has a total of 8 cores per node.  You could
 use two MPI tasks per node (e.g. using the -ppn option of the mpirun
@@ -583,7 +567,7 @@ This would use all 8 cores on each node.  Note that the product of MPI
 tasks \* threads/task should not exceed the physical number of cores
 (on a node), otherwise performance will suffer.
 
-Setting *Nthread* = 0 instructs LAMMPS to use whatever value is the
+Setting *Nthreads* = 0 instructs LAMMPS to use whatever value is the
 default for the given OpenMP environment. This is usually determined
 via the *OMP_NUM_THREADS* environment variable or the compiler
 runtime.  Note that in most cases the default for OpenMP capable
@@ -614,6 +598,24 @@ input.  Not all features of LAMMPS support OpenMP threading via the
 USER-OMP package and the parallel efficiency can be very different,
 too.
 
+.. note::
+
+   If you build LAMMPS with the GPU, USER-INTEL, and / or USER-OMP
+   packages, be aware these packages all allow setting of the *Nthreads*
+   value via their package commands, but there is only a single global
+   *Nthreads* value used by OpenMP.  Thus if multiple package commands are
+   invoked, you should insure the values are consistent.  If they are
+   not, the last one invoked will take precedence, for all packages.
+   Also note that if the :doc:`-sf hybrid intel omp command-line switch <Run_options>` is used, it invokes a "package intel" command, followed by a
+   "package omp" command, both with a setting of *Nthreads* = 0. Likewise
+   for a hybrid suffix for gpu and omp. Note that KOKKOS also supports
+   setting the number of OpenMP threads from the command line using the
+   "-k on" :doc:`command-line switch <Run_options>`. The default for
+   KOKKOS is 1 thread per MPI task, so any other number of threads should
+   be explicitly set using the "-k on" command-line switch (and this
+   setting should be consistent with settings from any other packages
+   used).
+
 Optional keyword/value pairs can also be specified.  Each has a
 default value as listed below.
 
@@ -658,9 +660,9 @@ Related commands
 Default
 """""""
 
-For the GPU package, the default is Ngpu = 1 and the option defaults
+For the GPU package, the default is Ngpu = 0 and the option defaults
 are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0
-to Ngpu-1, tpa = 1, and device = not used.  These settings are made
+to Ngpu-1, tpa = 1, omp = 0, and platform=-1.  These settings are made
 automatically if the "-sf gpu" :doc:`command-line switch <Run_options>`
 is used.  If it is not used, you must invoke the package gpu command
 in your input script or via the "-pk gpu" :doc:`command-line switch <Run_options>`.
diff --git a/doc/src/pair_adp.rst b/doc/src/pair_adp.rst
index 5eec0004bf..abc8cb3c4c 100644
--- a/doc/src/pair_adp.rst
+++ b/doc/src/pair_adp.rst
@@ -59,7 +59,7 @@ command to specify them.
 * The OpenKIM Project at
   `https://openkim.org/browse/models/by-type <https://openkim.org/browse/models/by-type>`_
   provides ADP potentials that can be used directly in LAMMPS with the
-  :doc:`kim_commands <kim_commands>` interface.
+  :doc:`kim command <kim_commands>` interface.
 
 ----------
 
diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst
index 6d81266a35..b3d2a2b878 100644
--- a/doc/src/pair_charmm.rst
+++ b/doc/src/pair_charmm.rst
@@ -1,4 +1,5 @@
 .. index:: pair_style lj/charmm/coul/charmm
+.. index:: pair_style lj/charmm/coul/charmm/gpu
 .. index:: pair_style lj/charmm/coul/charmm/intel
 .. index:: pair_style lj/charmm/coul/charmm/kk
 .. index:: pair_style lj/charmm/coul/charmm/omp
@@ -19,7 +20,7 @@
 pair_style lj/charmm/coul/charmm command
 ========================================
 
-Accelerator Variants: *lj/charmm/coul/charmm/intel*, *lj/charmm/coul/charmm/kk*, *lj/charmm/coul/charmm/omp*
+Accelerator Variants: *lj/charmm/coul/charmm/gpu*, *lj/charmm/coul/charmm/intel*, *lj/charmm/coul/charmm/kk*, *lj/charmm/coul/charmm/omp*
 
 pair_style lj/charmm/coul/charmm/implicit command
 =================================================
diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst
index 8ca23773ec..a8b67e7f41 100644
--- a/doc/src/pair_eam.rst
+++ b/doc/src/pair_eam.rst
@@ -141,7 +141,7 @@ interatomic potentials and file formats.
 The OpenKIM Project at
 `https://openkim.org/browse/models/by-type <https://openkim.org/browse/models/by-type>`_
 provides EAM potentials that can be used directly in LAMMPS with the
-:doc:`kim_commands <kim_commands>` interface.
+:doc:`kim command <kim_commands>` interface.
 
 ----------
 
diff --git a/doc/src/pair_kim.rst b/doc/src/pair_kim.rst
index 46855b5d9c..551a0bc46e 100644
--- a/doc/src/pair_kim.rst
+++ b/doc/src/pair_kim.rst
@@ -23,29 +23,30 @@ Examples
 Description
 """""""""""
 
-This pair style is a wrapper on the `Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_ repository of interatomic
-potentials to enable their use in LAMMPS scripts.
+This pair style is a wrapper on the
+`Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
+repository of interatomic potentials to enable their use in LAMMPS scripts.
 
 The preferred interface for using interatomic models archived in
-OpenKIM is the :doc:`kim_commands interface <kim_commands>`. That
+OpenKIM is the :doc:`kim command <kim_commands>` interface. That
 interface supports both "KIM Portable Models" (PMs) that conform to the
 KIM API Portable Model Interface (PMI) and can be used by any
 simulation code that conforms to the KIM API/PMI, and
-"KIM Simulator Models" that are natively implemented within a single
+"KIM Simulator Models" (SMs) that are natively implemented within a single
 simulation code (like LAMMPS) and can only be used with it.
 The *pair_style kim* command is limited to KIM PMs. It is
-used by the :doc:`kim_commands interface <kim_commands>` as needed.
+used by the :doc:`kim command <kim_commands>` interface as needed.
 
 .. note::
 
-   Since *pair_style kim* is called by *kim_interactions* as needed,
-   is not recommended to be directly used in input scripts.
+   Since *pair_style kim* is called by *kim interactions* as needed,
+   it is not recommended to be directly used in input scripts.
 
 ----------
 
 The argument *model* is the name of the KIM PM.
 For potentials archived in OpenKIM
-this is the extended KIM ID (see :doc:`kim_commands <kim_commands>`
+this is the extended KIM ID (see :doc:`kim command <kim_commands>`
 for details). LAMMPS can invoke any KIM PM, however there can
 be incompatibilities (for example due to unit matching issues).
 In the event of an incompatibility, the code will terminate with
@@ -106,7 +107,7 @@ Restrictions
 """"""""""""
 
 This pair style is part of the KIM package. See details on
-restrictions in :doc:`kim_commands <kim_commands>`.
+restrictions in :doc:`kim command <kim_commands>`.
 
 This current version of pair_style kim is compatible with the
 kim-api package version 2.0.0 and higher.
@@ -114,7 +115,7 @@ kim-api package version 2.0.0 and higher.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`kim_commands <kim_commands>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`kim command <kim_commands>`
 
 Default
 """""""
diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index fc8f66b90b..4439f7732c 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -11,10 +11,10 @@ Syntax
    thermo_modify keyword value ...
 
 * one or more keyword/value pairs may be listed
+* keyword = *lost* or *lost/bond* or *norm* or *flush* or *line* or *format* or *temp* or *press*
 
   .. parsed-literal::
 
-     keyword = *lost* or *lost/bond* or *norm* or *flush* or *line* or *format* or *temp* or *press*\ :l
        *lost* value = *error* or *warn* or *ignore*
        *lost/bond* value = *error* or *warn* or *ignore*
        *norm* value = *yes* or *no*
@@ -96,9 +96,11 @@ always include a divide by the number of atoms in the variable formula
 if this is not the case.
 
 The *flush* keyword invokes a flush operation after thermodynamic info
-is written to the log file.  This insures the output in that file is
-current (no buffering by the OS), even if LAMMPS halts before the
-simulation completes.
+is written to the screen and log file.  This insures the output is
+updated and not buffered (by the application) even if LAMMPS halts
+before the simulation completes.  Please note that this does not
+affect buffering by the OS or devices, so you may still lose data
+in case the simulation stops due to a hardware failure.
 
 The *line* keyword determines whether thermodynamics will be output as
 a series of numeric values on one line or in a multi-line format with
diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index dbb634a2b0..8ea487fd0a 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -20,9 +20,10 @@ Syntax
        *custom* args = list of keywords
          possible keywords = step, elapsed, elaplong, dt, time,
                              cpu, tpcpu, spcpu, cpuremain, part, timeremain,
-                             atoms, temp, press, pe, ke, etotal, enthalpy,
+                             atoms, temp, press, pe, ke, etotal,
                              evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
                              emol, elong, etail,
+                             enthalpy, ecouple, econserve,
                              vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
                              xy, xz, yz, xlat, ylat, zlat,
                              bonds, angles, dihedrals, impropers,
@@ -49,7 +50,6 @@ Syntax
            pe = total potential energy
            ke = kinetic energy
            etotal = total energy (pe + ke)
-           enthalpy = enthalpy (etotal + press\*vol)
            evdwl = van der Waals pairwise energy (includes etail)
            ecoul = Coulombic pairwise energy
            epair = pairwise energy (evdwl + ecoul + elong)
@@ -60,6 +60,9 @@ Syntax
            emol = molecular energy (ebond + eangle + edihed + eimp)
            elong = long-range kspace energy
            etail = van der Waals energy long-range tail correction
+           enthalpy = enthalpy (etotal + press\*vol)
+           ecouple = cumulative energy change due to thermo/baro statting fixes
+           econserve = pe + ke + ecouple = etotal + ecouple
            vol = volume
            density = mass density of system
            lx,ly,lz = box lengths in x,y,z
@@ -197,27 +200,33 @@ change the attributes of this potential energy via the
 
 The kinetic energy of the system *ke* is inferred from the temperature
 of the system with :math:`\frac{1}{2} k_B T` of energy for each degree
-of freedom.  Thus, using different :doc:`compute commands <compute>` for
-calculating temperature, via the :doc:`thermo_modify temp
+of freedom.  Thus, using different :doc:`compute commands <compute>`
+for calculating temperature, via the :doc:`thermo_modify temp
 <thermo_modify>` command, may yield different kinetic energies, since
-different computes that calculate temperature can subtract out different
-non-thermal components of velocity and/or include different degrees of
-freedom (translational, rotational, etc).
+different computes that calculate temperature can subtract out
+different non-thermal components of velocity and/or include different
+degrees of freedom (translational, rotational, etc).
 
 The potential energy of the system *pe* will include contributions
-from fixes if the :doc:`fix_modify thermo <fix_modify>` option is set
-for a fix that calculates such a contribution.  For example, the :doc:`fix wall/lj93 <fix_wall>` fix calculates the energy of atoms
+from fixes if the :doc:`fix_modify energy yes <fix_modify>` option is
+set for a fix that calculates such a contribution.  For example, the
+:doc:`fix wall/lj93 <fix_wall>` fix calculates the energy of atoms
 interacting with the wall.  See the doc pages for "individual fixes"
-to see which ones contribute.
+to see which ones contribute and whether their default
+:doc:`fix_modify energy <fix_modify>` setting is *yes* or *no*\ .
 
 A long-range tail correction *etail* for the van der Waals pairwise
-energy will be non-zero only if the :doc:`pair_modify tail <pair_modify>` option is turned on.  The *etail* contribution
-is included in *evdwl*\ , *epair*\ , *pe*\ , and *etotal*\ , and the
+energy will be non-zero only if the :doc:`pair_modify tail
+<pair_modify>` option is turned on.  The *etail* contribution is
+included in *evdwl*\ , *epair*\ , *pe*\ , and *etotal*\ , and the
 corresponding tail correction to the pressure is included in *press*
 and *pxx*\ , *pyy*\ , etc.
 
 ----------
 
+Here is more information on other keywords whose meaning may not be
+clear:
+
 The *step*\ , *elapsed*\ , and *elaplong* keywords refer to timestep
 count.  *Step* is the current timestep, or iteration count when a
 :doc:`minimization <minimize>` is being performed.  *Elapsed* is the
@@ -228,13 +237,14 @@ keywords for the :doc:`run <run>` for info on how to invoke a series of
 runs that keep track of an initial starting time.  If these keywords
 are not used, then *elapsed* and *elaplong* are the same value.
 
-The *dt* keyword is the current timestep size in time
-:doc:`units <units>`.  The *time* keyword is the current elapsed
-simulation time, also in time :doc:`units <units>`, which is simply
-(step\*dt) if the timestep size has not changed and the timestep has
-not been reset.  If the timestep has changed (e.g. via :doc:`fix dt/reset <fix_dt_reset>`) or the timestep has been reset (e.g. via
-the "reset_timestep" command), then the simulation time is effectively
-a cumulative value up to the current point.
+The *dt* keyword is the current timestep size in time :doc:`units
+<units>`.  The *time* keyword is the current elapsed simulation time,
+also in time :doc:`units <units>`, which is simply (step\*dt) if the
+timestep size has not changed and the timestep has not been reset.  If
+the timestep has changed (e.g. via :doc:`fix dt/reset <fix_dt_reset>`)
+or the timestep has been reset (e.g. via the "reset_timestep"
+command), then the simulation time is effectively a cumulative value
+up to the current point.
 
 The *cpu* keyword is elapsed CPU seconds since the beginning of this
 run.  The *tpcpu* and *spcpu* keywords are measures of how fast your
@@ -266,16 +276,29 @@ a filename for output specific to this partition.  See discussion of
 the :doc:`-partition command-line switch <Run_options>` for details on
 running in multi-partition mode.
 
-The *timeremain* keyword returns the remaining seconds when a
-timeout has been configured via the :doc:`timer timeout <timer>` command.
-If the timeout timer is inactive, the value of this keyword is 0.0 and
-if the timer is expired, it is negative. This allows for example to exit
+The *timeremain* keyword is the seconds remaining when a timeout has
+been configured via the :doc:`timer timeout <timer>` command.  If the
+timeout timer is inactive, the value of this keyword is 0.0 and if the
+timer is expired, it is negative. This allows for example to exit
 loops cleanly, if the timeout is expired with:
 
 .. code-block:: LAMMPS
 
    if "$(timeremain) < 0.0" then "quit 0"
 
+The *ecouple* keyword is cumulative energy change in the system due to
+any thermostatting or barostatting fixes that are being used.  A
+positive value means that energy has been subtracted from the system
+(added to the coupling reservoir).  See the *econserve* keyword for an
+explanation of why this sign choice makes sense.
+
+The *econserve* keyword is the sum of the potential and kinetic energy
+of the system as well as the energy that has been transferred by
+thermostatting or barostatting to their coupling reservoirs.  I.e. it
+is *pe* + *ke* + *econserve*\ .  Ideally, for a simulation in the NVE,
+NPH, or NPT ensembles, the *econserve* quantity should remain constant
+over time.
+
 The *fmax* and *fnorm* keywords are useful for monitoring the progress
 of an :doc:`energy minimization <minimize>`.  The *fmax* keyword
 calculates the maximum force in any dimension on any atom in the
@@ -295,12 +318,13 @@ to reduce the delay factor to insure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
 takes place.
 
-The keywords *cella*\ , *cellb*\ , *cellc*\ , *cellalpha*\ , *cellbeta*\ ,
-*cellgamma*\ , correspond to the usual crystallographic quantities that
-define the periodic unit cell of a crystal.  See the :doc:`Howto triclinic <Howto_triclinic>` doc page for a geometric description
-of triclinic periodic cells, including a precise definition of these
-quantities in terms of the internal LAMMPS cell dimensions *lx*\ , *ly*\ ,
-*lz*\ , *yz*\ , *xz*\ , *xy*\ .
+The keywords *cella*\ , *cellb*\ , *cellc*\ , *cellalpha*\ ,
+*cellbeta*\ , *cellgamma*\ , correspond to the usual crystallographic
+quantities that define the periodic unit cell of a crystal.  See the
+:doc:`Howto triclinic <Howto_triclinic>` doc page for a geometric
+description of triclinic periodic cells, including a precise
+definition of these quantities in terms of the internal LAMMPS cell
+dimensions *lx*\ , *ly*\ , *lz*\ , *yz*\ , *xz*\ , *xy*\ .
 
 ----------
 
@@ -330,8 +354,8 @@ creates a global vector with 6 values.
 
 ----------
 
-The *c_ID* and *c_ID[I]* and *c_ID[I][J]* keywords allow global
-values calculated by a compute to be output.  As discussed on the
+The *c_ID* and *c_ID[I]* and *c_ID[I][J]* keywords allow global values
+calculated by a compute to be output.  As discussed on the
 :doc:`compute <compute>` doc page, computes can calculate global,
 per-atom, or local values.  Only global values can be referenced by
 this command.  However, per-atom compute values for an individual atom
@@ -353,12 +377,13 @@ kinetic energy that are summed over all atoms in the compute group.
 Intensive quantities are printed directly without normalization by
 thermo_style custom.  Extensive quantities may be normalized by the
 total number of atoms in the simulation (NOT the number of atoms in
-the compute group) when output, depending on the :doc:`thermo_modify norm <thermo_modify>` option being used.
+the compute group) when output, depending on the :doc:`thermo_modify
+norm <thermo_modify>` option being used.
 
-The *f_ID* and *f_ID[I]* and *f_ID[I][J]* keywords allow global
-values calculated by a fix to be output.  As discussed on the
-:doc:`fix <fix>` doc page, fixes can calculate global, per-atom, or
-local values.  Only global values can be referenced by this command.
+The *f_ID* and *f_ID[I]* and *f_ID[I][J]* keywords allow global values
+calculated by a fix to be output.  As discussed on the :doc:`fix
+<fix>` doc page, fixes can calculate global, per-atom, or local
+values.  Only global values can be referenced by this command.
 However, per-atom fix values can be referenced for an individual atom
 in a :doc:`variable <variable>` and the variable referenced by
 thermo_style custom, as discussed below.  See the discussion above for
@@ -377,8 +402,8 @@ energy that are summed over all atoms in the fix group.  Intensive
 quantities are printed directly without normalization by thermo_style
 custom.  Extensive quantities may be normalized by the total number of
 atoms in the simulation (NOT the number of atoms in the fix group)
-when output, depending on the :doc:`thermo_modify norm <thermo_modify>`
-option being used.
+when output, depending on the :doc:`thermo_modify norm
+<thermo_modify>` option being used.
 
 The *v_name* keyword allow the current value of a variable to be
 output.  The name in the keyword should be replaced by the variable
diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index e025e23b09..00fa6ecfaf 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,6 +1,6 @@
 Sphinx
 sphinxcontrib-spelling
-git+https://github.com/akohlmey/sphinx-fortran@parallel-read
+git+git://github.com/akohlmey/sphinx-fortran@parallel-read
 sphinx_tabs
 breathe
 Pygments
diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 72536d494f..ae40b094c2 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -8,8 +8,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension",
 "displace_atoms", "dump_modify", "dynamical_matrix", "echo",
 "fix_modify", "group2ndx", "hyper", "if", "improper_coeff",
-"improper_style", "include", "info", "jump", "kim_init", "kim_interactions",
-"kim_param", "kim_query", "kspace_modify", "kspace_style", "label", "lattice",
+"improper_style", "include", "info", "jump", "kim",
+"kspace_modify", "kspace_style", "label", "lattice",
 "log", "mass", "message", "minimize", "min_modify", "min_style", "molecule",
 "ndx2group", "neb", "neb/spin", "neighbor", "neigh_modify", "newton", "next",
 "package", "pair_coeff", "pair_modify", "pair_style", "pair_write",
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 174d4d9920..25205410b4 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -509,6 +509,7 @@ cpp
 cpu
 createatoms
 createAtoms
+CreateIDs
 crespi
 Crespi
 Critchley
@@ -598,6 +599,7 @@ Dcut
 de
 dE
 De
+deallocated
 decorrelation
 debye
 Debye
@@ -788,6 +790,7 @@ ees
 eFF
 efield
 effm
+eflag
 eflux
 eg
 Eggebrecht
@@ -2296,6 +2299,7 @@ omegaz
 Omelyan
 omp
 OMP
+oneAPI
 onelevel
 oneway
 onn
@@ -2365,6 +2369,7 @@ parmin
 Parrinello
 Partay
 Particuology
+Pascuet
 pastewka
 Pastewka
 pathangle
@@ -2480,6 +2485,9 @@ Poresag
 pos
 Poschel
 posix
+postfix
+postfixed
+postfixes
 Postma
 Potapkin
 potin
@@ -2524,6 +2532,7 @@ ptm
 PTM
 ptol
 ptr
+PTX
 pu
 purdue
 Purohit
@@ -2536,6 +2545,8 @@ Px
 pxx
 Pxx
 Pxy
+pxy
+pxz
 py
 Py
 pydir
@@ -2547,10 +2558,13 @@ pymol
 pypar
 pythonic
 pytorch
+pyy
 Pyy
+pyz
 pz
 Pz
 Pzz
+pzz
 qbmsst
 qcore
 qdist
@@ -2682,6 +2696,7 @@ rfile
 rg
 Rg
 Rhaphson
+Rhe
 rheological
 rheology
 rhodo
@@ -3338,6 +3353,7 @@ verlet
 Verlet
 versa
 ves
+vflag
 vhi
 vibrational
 Vij
diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel
index 0fd2e5f345..baa05760a6 100644
--- a/examples/SPIN/nickel/in.spin.nickel
+++ b/examples/SPIN/nickel/in.spin.nickel
@@ -1,6 +1,6 @@
 # fcc nickel in a 3d periodic box
 
-clear 
+clear
 units           metal
 atom_style      spin
 
@@ -8,7 +8,7 @@ dimension       3
 boundary        p p p
 
 # necessary for the serial algorithm (sametag)
-atom_modify     map array 
+atom_modify     map array
 
 lattice         fcc 3.524
 region          box block 0.0 5.0 0.0 5.0 0.0 5.0
@@ -20,7 +20,7 @@ create_atoms    1 box
 mass            1 58.69
 
 set             group all spin/random 31 0.63
-#set            group all spin 0.63 0.0 0.0 1.0 
+#set            group all spin 0.63 0.0 0.0 1.0
 velocity        all create 100 4928459 rot yes dist gaussian
 
 pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
@@ -31,7 +31,7 @@ neighbor        0.1 bin
 neigh_modify    every 10 check yes delay 20
 
 fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix_modify 	1 energy yes
+fix_modify      1 energy yes
 fix             2 all langevin/spin 0.0 0.0 21
 
 fix             3 all nve/spin lattice moving
diff --git a/examples/SPIN/nickel/in.spin.nickel_cubic b/examples/SPIN/nickel/in.spin.nickel_cubic
index 88c477132e..6f91b4c8bb 100644
--- a/examples/SPIN/nickel/in.spin.nickel_cubic
+++ b/examples/SPIN/nickel/in.spin.nickel_cubic
@@ -1,60 +1,60 @@
 # fcc nickel in a 3d periodic box
 
-clear 
-units 		metal
-atom_style 	spin
+clear
+units           metal
+atom_style      spin
 
-dimension 	3
-boundary 	p p p
+dimension       3
+boundary        p p p
 
 # necessary for the serial algorithm (sametag)
-atom_modify 	map array 
+atom_modify     map array
 
-lattice 	fcc 3.524
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-create_atoms 	1 box
+lattice         fcc 3.524
+region          box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box      1 box
+create_atoms    1 box
 
 # setting mass, mag. moments, and interactions for cobalt
 
-mass		1 58.69
+mass            1 58.69
 
-set 		group all spin/random 31 0.63
-#set 		group all spin 0.63 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
+set             group all spin/random 31 0.63
+#set            group all spin 0.63 0.0 0.0 1.0
+velocity        all create 100 4928459 rot yes dist gaussian
 
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Ni99.eam.alloy Ni
-pair_coeff 	* * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff      * * eam/alloy Ni99.eam.alloy Ni
+pair_coeff      * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
 
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
+neighbor        0.1 bin
+neigh_modify    every 10 check yes delay 20
 
-fix 		1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 &
-				      zeeman 0.0 0.0 0.0 1.0
-fix_modify 	1 energy yes
-fix 		2 all langevin/spin 0.0 0.0 21
+fix             1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 &
+                                      zeeman 0.0 0.0 0.0 1.0
+fix_modify      1 energy yes
+fix             2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice moving
-timestep	0.0001
+fix             3 all nve/spin lattice moving
+timestep        0.0001
 
 # compute and output options
 
-compute 	out_mag    all spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
+compute         out_mag    all spin
+compute         out_pe     all pe
+compute         out_ke     all ke
+compute         out_temp   all temp
 
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
+variable        magz      equal c_out_mag[3]
+variable        magnorm   equal c_out_mag[4]
+variable        emag      equal c_out_mag[5]
+variable        tmag      equal c_out_mag[6]
 
 thermo_style    custom step time v_magnorm pe v_emag temp v_tmag etotal
 thermo          50
 
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+compute         outsp all property/atom spx spy spz sp fmx fmy fmz
+dump            1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-run 		1000
+run             1000
 
diff --git a/examples/USER/dpd/dpdrx-shardlow/kinetics.dpdrx b/examples/USER/dpd/dpdrx-shardlow/kinetics.dpdrx
old mode 100755
new mode 100644
diff --git a/examples/USER/dpd/dpdrx-shardlow/params.exp6 b/examples/USER/dpd/dpdrx-shardlow/params.exp6
old mode 100755
new mode 100644
diff --git a/examples/USER/dpd/dpdrx-shardlow/table.eos b/examples/USER/dpd/dpdrx-shardlow/table.eos
old mode 100755
new mode 100644
diff --git a/examples/USER/dpd/dpdrx-shardlow/thermo.dpdrx b/examples/USER/dpd/dpdrx-shardlow/thermo.dpdrx
old mode 100755
new mode 100644
diff --git a/examples/USER/dpd/dpdrx-shardlow/thermo.dpdrx.new b/examples/USER/dpd/dpdrx-shardlow/thermo.dpdrx.new
deleted file mode 100755
index c55d5065ba..0000000000
--- a/examples/USER/dpd/dpdrx-shardlow/thermo.dpdrx.new
+++ /dev/null
@@ -1,17 +0,0 @@
-# rx heats of formation for various molecules
-# multiple entries can be added to this file, LAMMPS reads the ones it needs
-# the entries are in LAMMPS "metal" units (eV)
-# Be sure the units are consistent with your input file
-
-# format of a single entry (one or more lines):
-#   species  DeltaHformation
-
-rdx     1.989907438211819
-hcn     1.400635733970104
-no2     0.343004076201018
-no      0.935781955892458
-h2o    -2.506184777415379
-n2      0.000000000000000
-h2      0.000000000000000
-co     -1.145533746031845
-co2    -4.078501848437456
diff --git a/examples/USER/lb/confined_colloid/results64.out b/examples/USER/lb/confined_colloid/results64.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/dragforce/data.one_radius16d2 b/examples/USER/lb/dragforce/data.one_radius16d2
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/dragforce/defaultgamma_drag.out b/examples/USER/lb/dragforce/defaultgamma_drag.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/dragforce/setgamma13d0_drag.out b/examples/USER/lb/dragforce/setgamma13d0_drag.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/fourspheres/data.four b/examples/USER/lb/fourspheres/data.four
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/fourspheres/fourspheres_velocity0d0001_defaultgamma.out b/examples/USER/lb/fourspheres/fourspheres_velocity0d0001_defaultgamma.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/fourspheres/fourspheres_velocity0d0001_setgamma.out b/examples/USER/lb/fourspheres/fourspheres_velocity0d0001_setgamma.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/microrheology/data.two b/examples/USER/lb/microrheology/data.two
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/microrheology/microrheology_defaultgamma.out b/examples/USER/lb/microrheology/microrheology_defaultgamma.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/microrheology/microrheology_setgamma.out b/examples/USER/lb/microrheology/microrheology_setgamma.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/planewall/data.one_radius16d2 b/examples/USER/lb/planewall/data.one_radius16d2
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/planewall/wall_defaultgamma.out b/examples/USER/lb/planewall/wall_defaultgamma.out
old mode 100755
new mode 100644
diff --git a/examples/USER/lb/planewall/wall_setgamma.out b/examples/USER/lb/planewall/wall_setgamma.out
old mode 100755
new mode 100644
diff --git a/examples/USER/misc/gle/in.h2o-quantum b/examples/USER/misc/gle/in.h2o-quantum
index 04f94f219a..ee330e8393 100644
--- a/examples/USER/misc/gle/in.h2o-quantum
+++ b/examples/USER/misc/gle/in.h2o-quantum
@@ -1,12 +1,12 @@
-units		real
-atom_style	full 
+units           real
+atom_style      full 
 
-pair_style	lj/cut/tip4p/long 1 2 1 1 0.14714951 8
-bond_style	class2
-angle_style	harmonic
-kspace_style	pppm/tip4p 0.0001
+pair_style      lj/cut/tip4p/long 1 2 1 1 0.14714951 8
+bond_style      class2
+angle_style     harmonic
+kspace_style    pppm/tip4p 0.0001
 
-read_data	data.h2o-quantum
+read_data       data.h2o-quantum
 
 pair_coeff  * 2  0.0     0.0
 pair_coeff  1 1  0.1852  3.1589022
@@ -15,7 +15,7 @@ pair_coeff  1 1  0.1852  3.1589022
 bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
 angle_coeff     1 43.93  107.4
 
-timestep	0.5
+timestep        0.5
 
 # mean velocity is higher than target T because of zero point energy
 velocity        all create 800.0 1112 dist gaussian mom yes
@@ -24,18 +24,17 @@ thermo          100
 thermo_style    custom step temp pe ke etotal
 
 # some problem
-fix	 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
-fix_modify 1 energy no
+fix      1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
 
-#dump		1 all atom 100 h2o-smart.lammpstrj
+#dump           1 all atom 100 h2o-smart.lammpstrj
 
-#dump		2 all image 1000 h2o-smart.*.jpg element element &
-#		zoom 1.4
-#dump_modify	2 pad 5 element O H
+#dump           2 all image 1000 h2o-smart.*.jpg element element &
+#               zoom 1.4
+#dump_modify    2 pad 5 element O H
 
-#dump		3 all movie 100 movie.mp4 element element &
-#		zoom 1.4
-#dump_modify	3 pad 5 element O H
+#dump           3 all movie 100 movie.mp4 element element &
+#               zoom 1.4
+#dump_modify    3 pad 5 element O H
 
-run		10000
+run             10000
 
diff --git a/examples/USER/misc/gle/in.h2o-smart b/examples/USER/misc/gle/in.h2o-smart
index 37de851f97..9a7d6ef717 100644
--- a/examples/USER/misc/gle/in.h2o-smart
+++ b/examples/USER/misc/gle/in.h2o-smart
@@ -1,12 +1,12 @@
-units		real
-atom_style	full 
+units           real
+atom_style      full 
 
-pair_style	lj/cut/tip4p/long 1 2 1 1 0.14714951 8
-bond_style	class2
-angle_style	harmonic
-kspace_style	pppm/tip4p 0.0001
+pair_style      lj/cut/tip4p/long 1 2 1 1 0.14714951 8
+bond_style      class2
+angle_style     harmonic
+kspace_style    pppm/tip4p 0.0001
 
-read_data	data.h2o-smart
+read_data       data.h2o-smart
 
 pair_coeff  * 2  0.0     0.0
 pair_coeff  1 1  0.1852  3.1589022
@@ -15,27 +15,26 @@ pair_coeff  1 1  0.1852  3.1589022
 bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
 angle_coeff     1 43.93  107.4
 
-timestep	0.5
+timestep        0.5
 
-velocity	all create 300.0 1112 dist gaussian mom yes
+velocity        all create 300.0 1112 dist gaussian mom yes
 
 thermo          100
 thermo_style    custom step temp pe ke etotal
 
 # smart sampling with GLE: best efficiency on slow diffusive modes, 
 # and as good as possible on higher-frequency modes
-fix		1 all gle 6 300.0 300.0 31415 smart.A
-fix_modify	1 energy no
+fix             1 all gle 6 300.0 300.0 31415 smart.A
 
-#dump		1 all atom 100 h2o-smart.lammpstrj
+#dump           1 all atom 100 h2o-smart.lammpstrj
 
-#dump		2 all image 1000 h2o-smart.*.jpg element element &
-#		zoom 1.4
-#dump_modify	2 pad 5 element O H
+#dump           2 all image 1000 h2o-smart.*.jpg element element &
+#               zoom 1.4
+#dump_modify    2 pad 5 element O H
 
-#dump		3 all movie 100 movie.mp4 element element &
-#		zoom 1.4
-#dump_modify	3 pad 5 element O H
+#dump           3 all movie 100 movie.mp4 element element &
+#               zoom 1.4
+#dump_modify    3 pad 5 element O H
 
-run		10000
+run             10000
 
diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/ff-silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/ff-silicon.lmp
old mode 100755
new mode 100644
diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/amorphous_silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/amorphous_silicon.lmp
old mode 100755
new mode 100644
diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_216.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_216.lmp
old mode 100755
new mode 100644
diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_512.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_512.lmp
old mode 100755
new mode 100644
diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_8.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_8.lmp
old mode 100755
new mode 100644
diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/silicon_input_file.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/silicon_input_file.lmp
old mode 100755
new mode 100644
diff --git a/examples/USER/qtb/alpha_quartz_qbmsst/in.alpha_quartz_qbmsst b/examples/USER/qtb/alpha_quartz_qbmsst/in.alpha_quartz_qbmsst
index 3ee0bd0ca5..49e89e2bb2 100644
--- a/examples/USER/qtb/alpha_quartz_qbmsst/in.alpha_quartz_qbmsst
+++ b/examples/USER/qtb/alpha_quartz_qbmsst/in.alpha_quartz_qbmsst
@@ -23,13 +23,12 @@ include                 alpha_quartz_qtb.mod
 reset_timestep          0
 #Beta is the number of time steps between each update of the quantum bath temperature. Setting a larger beta can reduce thermal flactuations.
 fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
-fix_modify              shock energy yes
 variable                dhug equal f_shock[1]
 variable                dray equal f_shock[2]
 variable                lgr_vel equal f_shock[3]
 variable                lgr_pos equal f_shock[4]
 variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
-thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
+thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
 thermo                  200
 timestep                ${delta_t}
 run                     1000
@@ -42,14 +41,14 @@ read_restart            restart.1000
 include                 alpha_quartz_potential.mod
 #Use the same fix id and add no tscale if the system is already compressed
 fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
-fix_modify              shock energy yes
 variable                dhug equal f_shock[1]
 variable                dray equal f_shock[2]
 variable                lgr_vel equal f_shock[3]
 variable                lgr_pos equal f_shock[4]
 variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
-thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
+thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
 thermo                  500
 timestep                ${delta_t}
-restart                 1000 restart
+#restart                 1000 restart
 run                     10000                                                                                   #10 ps
+shell rm restart.1000
diff --git a/examples/USER/qtb/alpha_quartz_qbmsst/log.15Jun20.alpha_quartz_qbmsst.g++.1 b/examples/USER/qtb/alpha_quartz_qbmsst/log.09Feb21.alpha_quartz_qbmsst.g++.1
similarity index 64%
rename from examples/USER/qtb/alpha_quartz_qbmsst/log.15Jun20.alpha_quartz_qbmsst.g++.1
rename to examples/USER/qtb/alpha_quartz_qbmsst/log.09Feb21.alpha_quartz_qbmsst.g++.1
index cb5ebe31a9..977c07b02b 100644
--- a/examples/USER/qtb/alpha_quartz_qbmsst/log.15Jun20.alpha_quartz_qbmsst.g++.1
+++ b/examples/USER/qtb/alpha_quartz_qbmsst/log.09Feb21.alpha_quartz_qbmsst.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Jun 2020)
+LAMMPS (24 Dec 2020)
   using 1 OpenMP thread(s) per MPI task
 ## This script first uses fix qtb to equilibrate alpha quartz structure to an initial state with quantum nuclear correction and then simulate shock induced phase transition through the quantum thermal bath multi-scale shock technique
 variable                x_rep equal 2   #plot is made with x_rep = 8                                            #x-direction replication number
@@ -29,12 +29,12 @@ atom_style              charge
 
 #Lattice
 lattice                 custom 1.0                         a1      4.916000 0.000000 0.000000                         a2      -2.45800 4.257381 0.000000                         a3      0.000000 0.000000 5.405400                                                 basis   0.469700 0.000000 0.000000                         basis   0.000000 0.469700 0.666667                         basis   0.530300 0.530300 0.333333                                                 basis   0.413500 0.266900 0.119100                         basis   0.266900 0.413500 0.547567                         basis   0.733100 0.146600 0.785767                         basis   0.586500 0.853400 0.214233                         basis   0.853400 0.586500 0.452433                         basis   0.146600 0.733100 0.880900                                                      #American Mineralogist 65 920 1980 (Space Group 154)
-Lattice spacing in x,y,z = 7.374 4.25738 5.4054
+Lattice spacing in x,y,z = 7.3740000 4.2573810 5.4054000
 
 #Computational Cell
 region                  orthorhombic_unit_cell block 0 4.916000 0 8.514762 0 5.405400 units box
 create_box              2 orthorhombic_unit_cell
-Created orthogonal box = (0.0 0.0 0.0) to (4.916 8.514762 5.4054)
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9160000 8.5147620 5.4054000)
   1 by 1 by 1 MPI processor grid
 create_atoms            1 box                         basis   1 1                         basis   2 1                         basis   3 1                         basis   4 2                         basis   5 2                         basis   6 2                         basis   7 2                         basis   8 2                         basis   9 2
 Created 18 atoms
@@ -43,17 +43,20 @@ replicate               ${x_rep} ${y_rep} ${z_rep}
 replicate               2 ${y_rep} ${z_rep}
 replicate               2 1 ${z_rep}
 replicate               2 1 4
-  orthogonal box = (0.0 0.0 0.0) to (9.832 8.514762 21.6216)
+Replicating atoms ...
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.8320000 8.5147620 21.621600)
   1 by 1 by 1 MPI processor grid
   144 atoms
-  replicate CPU = 0.000271082 secs
+  replicate CPU = 0.001 seconds
 
 #Atomic Information
 mass                    1 28.085500
 mass                    2 15.999400
 set                     type 1 charge +2.4
+Setting atom values ...
   48 settings made for charge
 set                     type 2 charge -1.2
+Setting atom values ...
   96 settings made for charge
 
 
@@ -72,8 +75,8 @@ pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
 pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
 pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
 pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
-WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (src/pair_table.cpp:471)
+WARNING: 1 of 39901 force values in table O-O are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (src/pair_table.cpp:461)
 kspace_style            pppm 1.0e-4
 
 #Neighbor style
@@ -96,12 +99,12 @@ thermo_style            custom step temp press etotal vol lx ly lz pxx pyy pzz p
 thermo                  200
 run                     2000                                                                                    # 2 ps
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.301598
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30159814
   grid = 9 8 15
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.00117056
-  estimated relative force accuracy = 8.12908e-05
+  estimated absolute RMS force accuracy = 0.0011705589
+  estimated relative force accuracy = 8.1290814e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 5280 1080
 Neighbor list info ...
@@ -123,42 +126,42 @@ Neighbor list info ...
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 80.09 | 80.09 | 80.09 Mbytes
 Step Temp Press TotEng Volume Lx Ly Lz Pxx Pyy Pzz Pxy Pyz Pxz 
-       0            0   -34026.791   -2793.6042    1810.0985        9.832     8.514762      21.6216   -37470.578   -37470.432   -27139.363 -6.4345368e-12   0.94245783 4.2212262e-10 
+       0            0   -34026.791   -2793.6042    1810.0985        9.832     8.514762      21.6216   -37470.578   -37470.432   -27139.363 3.7975984e-11   0.94245783 8.5085457e-11 
      200     170.7381    43248.332   -2790.8398     1879.164    9.9554912    8.6217086     21.89317    39337.624    42979.126    47428.246    324.91326    454.85872   -2034.6053 
-     400    258.09921     -28257.8   -2788.3487    1856.1432    9.9146707    8.5863569    21.803402   -19478.873   -29571.375   -35723.152    4633.9026    8487.8103   -626.12005 
-     600    277.77032   -22751.351   -2786.2715    1866.9783    9.9339253    8.6030319    21.845744   -21727.335   -29200.027   -17326.692   -4327.8571   -8218.4965    252.30681 
-     800     349.8665    30508.003   -2784.2204    1873.4953    9.9454706    8.6130304    21.871134    29929.055    33562.672    28032.281   -3188.5605    12329.482    7558.5678 
-    1000    373.67651   -18839.569   -2783.2178    1855.5937    9.9136922    8.5855095     21.80125   -18063.486   -22288.321   -16166.902   -416.09547   -10368.975    9030.4208 
-    1200     423.3474    6846.9905   -2781.9271    1896.2131    9.9855083    8.6477041    21.959181    2147.3938    11765.857    6627.7202   -7627.6782   -1297.6517   -4758.4746 
-    1400    418.54527   -6416.7506   -2781.4358    1834.2719    9.8755745    8.5524986    21.717425    5693.0543   -19487.901    -5455.405    827.66513    -523.1508   -3890.9919 
-    1600    429.42796    3939.8836   -2780.5861    1895.8859     9.984934    8.6472068    21.957918    3755.6959   -1326.4343    9390.3893    1948.1153    4489.8629    1466.0914 
-    1800     447.7623   -8344.6306   -2780.1071    1858.4925    9.9188518    8.5899779    21.812596   -17549.498    3336.8135   -10821.208    1643.4226   -644.56065   -8935.9666 
-    2000     438.1306   -6691.4691   -2780.7407    1871.3547    9.9416812    8.6097487    21.862801   -6959.2196   -8486.8466    -4628.341   -1019.9006    443.03694    -2751.917 
-Loop time of 2.46815 on 1 procs for 2000 steps with 144 atoms
+     400    258.09921     -28257.8   -2788.3487    1856.1432    9.9146707    8.5863569    21.803402   -19478.873   -29571.375   -35723.151    4633.9025    8487.8103   -626.12008 
+     600    277.77032   -22751.351   -2786.2715    1866.9783    9.9339253    8.6030319    21.845744   -21727.333   -29200.028   -17326.691   -4327.8577   -8218.4994    252.30614 
+     800     349.8665    30508.004   -2784.2204    1873.4953    9.9454706    8.6130304    21.871134    29929.053    33562.675    28032.284   -3188.5636    12329.485    7558.5604 
+    1000    373.67652   -18839.562   -2783.2178    1855.5937    9.9136922    8.5855095     21.80125   -18063.481    -22288.32   -16166.887   -416.09489   -10368.975    9030.4151 
+    1200    423.34739    6846.9842   -2781.9271    1896.2131    9.9855083    8.6477041    21.959181    2147.3919    11765.847    6627.7141   -7627.6762    -1297.649   -4758.4757 
+    1400    418.54526   -6416.7547   -2781.4358    1834.2719    9.8755745    8.5524986    21.717425    5693.0508   -19487.901   -5455.4139    827.66188    -523.1469   -3890.9904 
+    1600    429.42798     3939.889   -2780.5861    1895.8859     9.984934    8.6472068    21.957918    3755.6972   -1326.4252     9390.395    1948.1084    4489.8536     1466.083 
+    1800    447.76215   -8344.6447   -2780.1071    1858.4925    9.9188519    8.5899779    21.812596   -17549.502    3336.8092   -10821.241    1643.4315   -644.54621     -8935.98 
+    2000     438.1305   -6691.4324   -2780.7407    1871.3547    9.9416812    8.6097487      21.8628   -6959.1834   -8486.8262   -4628.2877   -1019.8998    443.04638   -2751.9173 
+Loop time of 11.2763 on 1 procs for 2000 steps with 144 atoms
 
-Performance: 70.012 ns/day, 0.343 hours/ns, 810.323 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 15.324 ns/day, 1.566 hours/ns, 177.363 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.0003     | 2.0003     | 2.0003     |   0.0 | 81.04
-Kspace  | 0.20006    | 0.20006    | 0.20006    |   0.0 |  8.11
+Pair    | 7.9085     | 7.9085     | 7.9085     |   0.0 | 70.13
+Kspace  | 2.0339     | 2.0339     | 2.0339     |   0.0 | 18.04
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.023753   | 0.023753   | 0.023753   |   0.0 |  0.96
-Output  | 0.0001986  | 0.0001986  | 0.0001986  |   0.0 |  0.01
-Modify  | 0.23896    | 0.23896    | 0.23896    |   0.0 |  9.68
-Other   |            | 0.004907   |            |       |  0.20
+Comm    | 0.15276    | 0.15276    | 0.15276    |   0.0 |  1.35
+Output  | 0.00036049 | 0.00036049 | 0.00036049 |   0.0 |  0.00
+Modify  | 1.1706     | 1.1706     | 1.1706     |   0.0 | 10.38
+Other   |            | 0.01023    |            |       |  0.09
 
-Nlocal:    144 ave 144 max 144 min
+Nlocal:        144.000 ave         144 max         144 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    3943 ave 3943 max 3943 min
+Nghost:        3943.00 ave        3943 max        3943 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    41952 ave 41952 max 41952 min
+Neighs:        41952.0 ave       41952 max       41952 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 41952
-Ave neighs/atom = 291.333
+Ave neighs/atom = 291.33333
 Neighbor list builds = 0
 Dangerous builds = 0
 unfix                   quartz_qtb
@@ -185,24 +188,23 @@ QBMSST parameters:
   Initial pressure calculated on first step
   Initial volume calculated on first step
   Initial energy calculated on first step
-fix_modify              shock energy yes
 variable                dhug equal f_shock[1]
 variable                dray equal f_shock[2]
 variable                lgr_vel equal f_shock[3]
 variable                lgr_pos equal f_shock[4]
 variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
-thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
+thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
 thermo                  200
 timestep                ${delta_t}
 timestep                0.001
 run                     1000
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.303132
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30313178
   grid = 9 8 16
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.00104699
-  estimated relative force accuracy = 7.27093e-05
+  estimated absolute RMS force accuracy = 0.0010469888
+  estimated relative force accuracy = 7.2709348e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 5520 1152
 Neighbor list info ...
@@ -223,52 +225,53 @@ Neighbor list info ...
       stencil: none
       bin: none
 Fix QBMSST v0 =  1.87135e+03
-Fix QBMSST p0 = -4.62948e+03
+Fix QBMSST p0 = -4.62942e+03
 Fix QBMSST e0 = to be -2.78074e+03
-Fix QBMSST initial strain rate of -4.01096e-01 established by reducing temperature by factor of  5.00000e-02
-Per MPI rank memory allocation (min/avg/max) = 80.1 | 80.1 | 80.1 Mbytes
-Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
-       0          300   -6922.9433   -2780.7394    1871.3547    9.9416812    8.6097487    21.862801   -4819.9907    10.953265   -190.51273            0            0 
-     200    294.95797    54876.416   -2779.2988    1723.7621    9.9416812    8.6097487    20.138495    108897.19   -29.773973   -9271.7281    6.1518102   -15.057867 
-     400     288.3711    139521.03   -2778.7321    1628.5574    9.9416812    8.6097487    19.026231    222107.71    8.0682073    24727.575    10.120041   -28.714693 
-     600    280.56521    98070.281   -2779.8934    1687.2434    9.9416812    8.6097487    19.711852    164558.51    2.6076928    16005.656    7.6739491   -42.705007 
-     800    274.94701    106060.26   -2779.2916    1651.0723    9.9416812    8.6097487    19.289269     176842.6   -39.645354   -1804.9466    9.1815975   -56.628078 
-    1000    268.47106    189695.34   -2779.4951    1492.6355    9.9416812    8.6097487    17.438272     277351.5   -84.834482   -33116.996    15.785409   -69.870519 
-Loop time of 2.05219 on 1 procs for 1000 steps with 144 atoms
+Fix QBMSST initial strain rate of -4.01095e-01 established by reducing temperature by factor of  5.00000e-02
+Per MPI rank memory allocation (min/avg/max) = 80.10 | 80.10 | 80.10 Mbytes
+Step v_T_qm Press Econserve Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
+       0          300   -6922.9066   -2780.7394    1871.3547    9.9416812    8.6097487      21.8628   -4819.9374    10.953262    -190.5127            0            0 
+     200    294.95802    54876.628   -2779.2988    1723.7617    9.9416812    8.6097487     20.13849    108897.62   -29.773363   -9271.7016    6.1518278   -15.057866 
+     400    288.37122    139520.66   -2778.7321    1628.5573    9.9416812    8.6097487     19.02623    222107.14    8.0673735    24726.892    10.120044   -28.714689 
+     600    280.56538    98072.818   -2779.8934    1687.2396    9.9416812    8.6097487    19.711808    164562.57    2.6099747    16006.563    7.6741039   -42.704989 
+     800     274.9472    106058.35   -2779.2916    1651.0755    9.9416812    8.6097487    19.289307    176839.13   -39.647552   -1805.8176    9.1814643   -56.628046 
+    1000     268.4714    189679.65   -2779.4952    1492.6558    9.9416812    8.6097487     17.43851    277332.66   -84.846841   -33118.917    15.784559   -69.870561 
+Loop time of 8.7779 on 1 procs for 1000 steps with 144 atoms
 
-Performance: 42.101 ns/day, 0.570 hours/ns, 487.284 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 9.843 ns/day, 2.438 hours/ns, 113.922 timesteps/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.6815     | 1.6815     | 1.6815     |   0.0 | 81.94
-Kspace  | 0.10373    | 0.10373    | 0.10373    |   0.0 |  5.05
-Neigh   | 0.0061183  | 0.0061183  | 0.0061183  |   0.0 |  0.30
-Comm    | 0.012444   | 0.012444   | 0.012444   |   0.0 |  0.61
-Output  | 0.00014687 | 0.00014687 | 0.00014687 |   0.0 |  0.01
-Modify  | 0.24529    | 0.24529    | 0.24529    |   0.0 | 11.95
-Other   |            | 0.002948   |            |       |  0.14
+Pair    | 6.8031     | 6.8031     | 6.8031     |   0.0 | 77.50
+Kspace  | 1.0505     | 1.0505     | 1.0505     |   0.0 | 11.97
+Neigh   | 0.024976   | 0.024976   | 0.024976   |   0.0 |  0.28
+Comm    | 0.082612   | 0.082612   | 0.082612   |   0.0 |  0.94
+Output  | 0.00032592 | 0.00032592 | 0.00032592 |   0.0 |  0.00
+Modify  | 0.8108     | 0.8108     | 0.8108     |   0.0 |  9.24
+Other   |            | 0.005632   |            |       |  0.06
 
-Nlocal:    144 ave 144 max 144 min
+Nlocal:        144.000 ave         144 max         144 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    4243 ave 4243 max 4243 min
+Nghost:        4243.00 ave        4243 max        4243 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    48210 ave 48210 max 48210 min
+Neighs:        48210.0 ave       48210 max       48210 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 48210
-Ave neighs/atom = 334.792
+Ave neighs/atom = 334.79167
 Neighbor list builds = 8
 Dangerous builds = 0
 write_restart           restart.1000
+System init for write_restart ...
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.306435
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30643517
   grid = 9 8 15
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.000955688
-  estimated relative force accuracy = 6.63689e-05
+  estimated absolute RMS force accuracy = 0.0009556927
+  estimated relative force accuracy = 6.6369185e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 5280 1080
 Neighbor list info ...
@@ -294,12 +297,14 @@ Neighbor list info ...
 clear
   using 1 OpenMP thread(s) per MPI task
 read_restart            restart.1000
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style charge from restart
-  orthogonal box = (-0.05484062286382799 -0.04749337384227555 2.0916641327653274) to (9.886840622863804 8.562255373842252 19.52993586723476)
+  orthogonal box = (-0.054840605 -0.047493358 2.0915450) to (9.8868406 8.5622554 19.530055)
   1 by 1 by 1 MPI processor grid
   restoring pair style hybrid/overlay from restart
   144 atoms
-  read_restart CPU = 0.0002563 secs
+  read_restart CPU = 0.001 seconds
 include                 alpha_quartz_potential.mod
 #This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.
 
@@ -314,8 +319,8 @@ pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
 pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
 pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
 pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
-WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (src/pair_table.cpp:471)
+WARNING: 1 of 39901 force values in table O-O are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (src/pair_table.cpp:461)
 kspace_style            pppm 1.0e-4
 
 #Neighbor style
@@ -338,25 +343,24 @@ QBMSST parameters:
   Initial energy calculated on first step
 Resetting global fix info from restart file:
   fix style: qbmsst, fix ID: shock
-fix_modify              shock energy yes
 variable                dhug equal f_shock[1]
 variable                dray equal f_shock[2]
 variable                lgr_vel equal f_shock[3]
 variable                lgr_pos equal f_shock[4]
 variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
-thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
+thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
 thermo                  500
 timestep                ${delta_t}
 timestep                0.001
-restart                 1000 restart
+#restart                 1000 restart
 run                     10000                                                                                   #10 ps
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.306435
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30643517
   grid = 9 8 15
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.000955688
-  estimated relative force accuracy = 6.63689e-05
+  estimated absolute RMS force accuracy = 0.0009556927
+  estimated relative force accuracy = 6.6369185e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 5280 1080
 All restart file global fix info was re-assigned
@@ -378,53 +382,54 @@ Neighbor list info ...
       stencil: none
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 80.12 | 80.12 | 80.12 Mbytes
-Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
-    1000    268.47106    189686.77   -2781.5194    1492.6355    9.9416812    8.6097487    17.438272    277378.37   -84.692548   -33090.129    15.785409            0 
-    1500    362.13476    692245.96   -2800.9352    1011.2037    9.9416812    8.6097487    11.813766    661095.53    188.71833   -49928.712    35.851981    -24.11484 
-    2000    860.78914     714816.8    -2830.893    997.64749    9.9416812    8.6097487     11.65539    653537.64    852.68158   -68765.537     36.41702   -44.978484 
-    2500    1620.8281    709511.19   -2840.8217    1000.3425    9.9416812    8.6097487    11.686875    660030.01    1184.3105   -60030.892    36.304689    -65.69966 
-    3000    2395.6824    649526.84   -2832.6859    995.56591    9.9416812    8.6097487    11.631071    660984.37    939.07209   -63050.693    36.503782   -86.383242 
-    3500    3034.6774    715794.56   -2822.6098     995.8622    9.9416812    8.6097487    11.634532    712849.74    1055.7295   -10938.816    36.491433   -106.99315 
-    4000    3487.9039    736791.25   -2804.1216    994.13867    9.9416812    8.6097487    11.614397    765817.85    943.15747    40595.305    36.563271   -127.76315 
-    4500    3718.6279     813775.8   -2788.1942    995.82514    9.9416812    8.6097487    11.634099    881961.06    1370.5559    158141.68    36.492977   -148.68649 
-    5000    3691.4947    750146.58   -2770.5541    1018.4785    9.9416812    8.6097487    11.898756    770500.36     196.2793    65528.786    35.548762    -169.8589 
-    5500    3585.8602    831522.51   -2766.0198    1005.6834    9.9416812    8.6097487    11.749273    916093.67    1088.1987    200476.48    36.082073   -190.89436 
-    6000    3431.6405    749891.94   -2771.6404    1011.9077    9.9416812    8.6097487     11.82199    781321.11    268.24344     70882.55     35.82264   -212.20913 
-    6500    3350.2876    666113.16   -2780.4124    1028.8353    9.9416812    8.6097487    12.019753    749294.32    371.38231    52939.676    35.117081   -233.59556 
-    7000    3339.2397     675783.2   -2782.7559    1022.6541    9.9416812    8.6097487    11.947539    690109.39   -26.949124   -11388.054    35.374719   -254.95868 
-    7500     3395.582    726601.74   -2784.7652    1018.1439    9.9416812    8.6097487    11.894846    759167.86     506.5811    53917.852     35.56271   -276.24361 
-    8000    3393.2372    625141.93   -2771.6398    1035.4915    9.9416812    8.6097487    12.097517    598674.46   -895.80046   -92142.112    34.839641   -297.61681 
-    8500    3272.9752    659367.77    -2776.608    1031.8188    9.9416812    8.6097487    12.054609    688358.42   -142.30814   -5513.8593    34.992722   -318.94541 
-    9000    3277.8848    724828.76   -2777.6502    1017.6314    9.9416812    8.6097487    11.888859    724452.11    58.574942    18775.738     35.58407    -340.1718 
-    9500    3273.7854    620652.38   -2780.0794    1023.5922    9.9416812    8.6097487    11.958499    747175.42     317.3826    46458.505    35.335617   -361.41643 
-   10000    3329.1766    668606.38   -2786.3493    1022.9534    9.9416812    8.6097487    11.951035    703351.81    168.14538      2103.38    35.362244   -382.64609 
-   10500    3398.9956    642919.16   -2784.2833    1016.2587    9.9416812    8.6097487    11.872822    661298.16   -230.03577    -45520.34    35.641287   -403.78721 
-   11000    3418.7053    675754.06   -2782.6318    1005.7483    9.9416812    8.6097487     11.75003    689789.84   -136.97148   -25773.422    36.079372   -424.97556 
-Loop time of 32.4277 on 1 procs for 10000 steps with 144 atoms
+Step v_T_qm Press Econserve Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
+    1000     268.4714    189671.09   -2781.5189    1492.6558    9.9416812    8.6097487     17.43851    277359.52   -84.704915   -33092.054    15.784559            0 
+    1500    362.24943    690690.88   -2801.3189    1013.1871    9.9416812    8.6097487    11.836938    660912.81    210.15736   -48461.278     35.76931   -24.117097 
+    2000    851.29288    687202.75     -2829.28    998.92158    9.9416812    8.6097487    11.670275    702779.72     1177.175   -18463.457    36.363914   -45.102068 
+    2500    1584.7231     702373.6   -2840.9926    998.47448    9.9416812    8.6097487    11.665052    685551.65    1366.7769   -36063.512    36.382549   -65.966813 
+    3000    2369.1915    765783.04   -2835.3495    994.53954    9.9416812    8.6097487     11.61908    742616.98    1609.2532    17727.912    36.546562   -86.541922 
+    3500    3092.3052    829161.44   -2827.8974    977.82563    9.9416812    8.6097487    11.423814    768559.05    1500.9858     29763.85    37.243215   -107.10048 
+    4000    3627.1538    773057.81    -2813.687    988.31955    9.9416812    8.6097487    11.546413    738541.81    959.39292    8477.6525    36.805818   -127.75274 
+    4500    3910.5455    753799.74   -2790.7863     1002.749    9.9416812    8.6097487     11.71499    763069.75     602.0127    45010.991    36.204385   -148.51594 
+    5000    3976.7913    761978.62   -2782.0448    998.85434    9.9416812    8.6097487    11.669489     780709.6    482.34112    59410.482    36.366717   -169.42341 
+    5500    3928.0113    702739.91   -2765.8379     1008.695    9.9416812    8.6097487    11.784456    632171.28    -991.2791   -80940.344    35.956549   -190.30951 
+    6000    3731.5486    654300.14   -2763.1253    1032.1476    9.9416812    8.6097487     12.05845    642590.19    -832.8417   -51008.602    34.979018   -211.41573 
+    6500    3505.5984    713092.19   -2767.3169    1010.6873    9.9416812    8.6097487    11.807732    735218.98    -176.4579    23764.995    35.873507   -232.57305 
+    7000    3348.5047    762624.48   -2769.0996    1010.8032    9.9416812    8.6097487    11.809086    662703.98   -667.90587   -48653.562    35.868676   -253.64668 
+    7500    3197.2839    689038.79   -2770.7583     1036.994    9.9416812    8.6097487     12.11507    679188.92   -330.37222   -10377.635    34.777016   -275.06425 
+    8000    3117.1867    765531.79   -2775.0143    1023.9741    9.9416812    8.6097487     11.96296    681640.02   -288.82226   -18759.215    35.319699   -296.38453 
+    8500    3053.5599    667992.24    -2772.057    1027.6458    9.9416812    8.6097487    12.005857    657921.43   -507.92809   -39422.884    35.166657   -317.64367 
+    9000    2997.4957    704542.99   -2780.9279     1020.074    9.9416812    8.6097487    11.917396    647510.98    -398.1601   -56133.168    35.482259    -338.8598 
+    9500    2990.5818     810181.5   -2783.2413    1002.8927    9.9416812    8.6097487    11.716669    859476.58    1107.5241    141537.42    36.198393   -359.85577 
+   10000    3055.8298    792271.02   -2786.5277    991.62826    9.9416812    8.6097487    11.585068    847298.17    1051.5369    119986.89    36.667907   -380.83279 
+   10500    3159.7134    706528.08   -2793.5555    1009.9173    9.9416812    8.6097487    11.798737    673106.83     67.67511   -38987.761    35.905599   -401.74903 
+   11000    3261.7609    748345.85   -2783.0699    1017.8806    9.9416812    8.6097487    11.891771    656140.32    -267.8786   -49328.779    35.573683   -422.65593 
+Loop time of 130.289 on 1 procs for 10000 steps with 144 atoms
 
-Performance: 26.644 ns/day, 0.901 hours/ns, 308.378 timesteps/s
-99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 6.631 ns/day, 3.619 hours/ns, 76.752 timesteps/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 28.397     | 28.397     | 28.397     |   0.0 | 87.57
-Kspace  | 1.0225     | 1.0225     | 1.0225     |   0.0 |  3.15
-Neigh   | 0.27594    | 0.27594    | 0.27594    |   0.0 |  0.85
-Comm    | 0.1797     | 0.1797     | 0.1797     |   0.0 |  0.55
-Output  | 0.10409    | 0.10409    | 0.10409    |   0.0 |  0.32
-Modify  | 2.4112     | 2.4112     | 2.4112     |   0.0 |  7.44
-Other   |            | 0.03707    |            |       |  0.11
+Pair    | 109.8      | 109.8      | 109.8      |   0.0 | 84.27
+Kspace  | 10.328     | 10.328     | 10.328     |   0.0 |  7.93
+Neigh   | 1.0855     | 1.0855     | 1.0855     |   0.0 |  0.83
+Comm    | 1.2041     | 1.2041     | 1.2041     |   0.0 |  0.92
+Output  | 0.0012848  | 0.0012848  | 0.0012848  |   0.0 |  0.00
+Modify  | 7.8094     | 7.8094     | 7.8094     |   0.0 |  5.99
+Other   |            | 0.06511    |            |       |  0.05
 
-Nlocal:    144 ave 144 max 144 min
+Nlocal:        144.000 ave         144 max         144 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    5541 ave 5541 max 5541 min
+Nghost:        5430.00 ave        5430 max        5430 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    74662 ave 74662 max 74662 min
+Neighs:        72807.0 ave       72807 max       72807 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 74662
-Ave neighs/atom = 518.486
-Neighbor list builds = 207
+Total # of neighbors = 72807
+Ave neighs/atom = 505.60417
+Neighbor list builds = 206
 Dangerous builds = 0
-Total wall time: 0:00:37
+shell rm restart.1000
+Total wall time: 0:02:32
diff --git a/examples/USER/qtb/alpha_quartz_qbmsst/log.15Jun20.alpha_quartz_qbmsst.g++.4 b/examples/USER/qtb/alpha_quartz_qbmsst/log.09Feb21.alpha_quartz_qbmsst.g++.4
similarity index 63%
rename from examples/USER/qtb/alpha_quartz_qbmsst/log.15Jun20.alpha_quartz_qbmsst.g++.4
rename to examples/USER/qtb/alpha_quartz_qbmsst/log.09Feb21.alpha_quartz_qbmsst.g++.4
index 58738cd639..024ca3cc3f 100644
--- a/examples/USER/qtb/alpha_quartz_qbmsst/log.15Jun20.alpha_quartz_qbmsst.g++.4
+++ b/examples/USER/qtb/alpha_quartz_qbmsst/log.09Feb21.alpha_quartz_qbmsst.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Jun 2020)
+LAMMPS (24 Dec 2020)
   using 1 OpenMP thread(s) per MPI task
 ## This script first uses fix qtb to equilibrate alpha quartz structure to an initial state with quantum nuclear correction and then simulate shock induced phase transition through the quantum thermal bath multi-scale shock technique
 variable                x_rep equal 2   #plot is made with x_rep = 8                                            #x-direction replication number
@@ -29,12 +29,12 @@ atom_style              charge
 
 #Lattice
 lattice                 custom 1.0                         a1      4.916000 0.000000 0.000000                         a2      -2.45800 4.257381 0.000000                         a3      0.000000 0.000000 5.405400                                                 basis   0.469700 0.000000 0.000000                         basis   0.000000 0.469700 0.666667                         basis   0.530300 0.530300 0.333333                                                 basis   0.413500 0.266900 0.119100                         basis   0.266900 0.413500 0.547567                         basis   0.733100 0.146600 0.785767                         basis   0.586500 0.853400 0.214233                         basis   0.853400 0.586500 0.452433                         basis   0.146600 0.733100 0.880900                                                      #American Mineralogist 65 920 1980 (Space Group 154)
-Lattice spacing in x,y,z = 7.374 4.25738 5.4054
+Lattice spacing in x,y,z = 7.3740000 4.2573810 5.4054000
 
 #Computational Cell
 region                  orthorhombic_unit_cell block 0 4.916000 0 8.514762 0 5.405400 units box
 create_box              2 orthorhombic_unit_cell
-Created orthogonal box = (0.0 0.0 0.0) to (4.916 8.514762 5.4054)
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9160000 8.5147620 5.4054000)
   1 by 2 by 2 MPI processor grid
 create_atoms            1 box                         basis   1 1                         basis   2 1                         basis   3 1                         basis   4 2                         basis   5 2                         basis   6 2                         basis   7 2                         basis   8 2                         basis   9 2
 Created 18 atoms
@@ -43,17 +43,20 @@ replicate               ${x_rep} ${y_rep} ${z_rep}
 replicate               2 ${y_rep} ${z_rep}
 replicate               2 1 ${z_rep}
 replicate               2 1 4
-  orthogonal box = (0.0 0.0 0.0) to (9.832 8.514762 21.6216)
+Replicating atoms ...
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.8320000 8.5147620 21.621600)
   1 by 1 by 4 MPI processor grid
   144 atoms
-  replicate CPU = 0.000225782 secs
+  replicate CPU = 0.001 seconds
 
 #Atomic Information
 mass                    1 28.085500
 mass                    2 15.999400
 set                     type 1 charge +2.4
+Setting atom values ...
   48 settings made for charge
 set                     type 2 charge -1.2
+Setting atom values ...
   96 settings made for charge
 
 
@@ -72,8 +75,8 @@ pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
 pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
 pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
 pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
-WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (src/pair_table.cpp:471)
+WARNING: 1 of 39901 force values in table O-O are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (src/pair_table.cpp:461)
 kspace_style            pppm 1.0e-4
 
 #Neighbor style
@@ -96,12 +99,12 @@ thermo_style            custom step temp press etotal vol lx ly lz pxx pyy pzz p
 thermo                  200
 run                     2000                                                                                    # 2 ps
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.301598
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30159814
   grid = 9 8 15
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.00117056
-  estimated relative force accuracy = 8.12908e-05
+  estimated absolute RMS force accuracy = 0.0011705589
+  estimated relative force accuracy = 8.1290814e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 2400 288
 Neighbor list info ...
@@ -121,44 +124,44 @@ Neighbor list info ...
       pair build: skip
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 79.7 | 79.7 | 79.7 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 79.70 | 79.70 | 79.70 Mbytes
 Step Temp Press TotEng Volume Lx Ly Lz Pxx Pyy Pzz Pxy Pyz Pxz 
-       0            0   -34026.791   -2793.6042    1810.0985        9.832     8.514762      21.6216   -37470.578   -37470.432   -27139.363 1.0530512e-10   0.94245783 4.0087238e-10 
+       0            0   -34026.791   -2793.6042    1810.0985        9.832     8.514762      21.6216   -37470.578   -37470.432   -27139.363 -3.2012455e-11   0.94245783 1.6892124e-10 
      200    153.57631    45538.205   -2790.8177    1873.0866    9.9447472     8.612404    21.869543    41721.016    44095.248    50798.351   -3961.4596     1223.325     2871.656 
      400    234.74785   -34404.175   -2789.0189    1850.2127       9.9041    8.5772024    21.780156   -28329.333   -39376.313    -35506.88   -1154.5043   -5411.1071    2246.6749 
-     600    265.24833   -20905.145   -2786.2727    1874.9981     9.948129    8.6153326     21.87698   -22753.886   -21091.083   -18870.468   -4645.5548    2968.2945    1415.0311 
-     800    297.79035     32990.58   -2784.8247    1853.6946     9.910309    8.5825796     21.79381    30061.364     35359.18    33551.195   -3092.2971      1525.52   -6461.0249 
-    1000    367.71884   -27539.239   -2783.0102    1864.7161    9.9299114    8.5995557    21.836917   -20273.387   -38720.429   -23623.901    7639.0334   -866.35665    543.52723 
-    1200    399.77109    3807.7814    -2781.511    1893.4978    9.9807399    8.6435745    21.948695    1625.8226    7441.2236     2356.298   -4057.1674    3814.9305    1528.4567 
-    1400    466.57962    -4148.235   -2780.1546    1851.5925    9.9065614    8.5793341    21.785568    -10883.19     1816.768   -3378.2828    896.25296    -7208.541   -42.253127 
-    1600    497.86539     14505.31   -2778.9409    1882.2616    9.9609584    8.6264432    21.905193    8268.1103    20614.738    14633.082   -2690.5669    6807.3187    11995.878 
-    1800    557.31182   -108.04462   -2778.1875     1875.514    9.9490413    8.6161228    21.878986    948.68308   -1929.7575    656.94053   -1628.2172   -6594.5909   -4423.4368 
-    2000    480.39449   -8852.2243   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -18274.307    3038.8369   -11321.203   -5002.1016    12023.282    6845.2769 
-Loop time of 1.42181 on 4 procs for 2000 steps with 144 atoms
+     600    265.24834   -20905.145   -2786.2727    1874.9981     9.948129    8.6153326     21.87698   -22753.885   -21091.083   -18870.467   -4645.5539    2968.2936    1415.0335 
+     800    297.79036    32990.577   -2784.8247    1853.6946     9.910309    8.5825796     21.79381    30061.366    35359.175    33551.191   -3092.2938     1525.518    -6461.029 
+    1000    367.71885   -27539.237   -2783.0102    1864.7161    9.9299114    8.5995557    21.836917   -20273.384    -38720.43   -23623.895    7639.0325   -866.34777     543.5312 
+    1200     399.7711     3807.785    -2781.511    1893.4978    9.9807399    8.6435745    21.948695    1625.8297    7441.2317    2356.2937   -4057.1659    3814.9292    1528.4637 
+    1400    466.57958   -4148.2231   -2780.1546    1851.5925    9.9065614    8.5793341    21.785568   -10883.182     1816.778   -3378.2653    896.24645   -7208.5417   -42.262464 
+    1600    497.86536    14505.308   -2778.9409    1882.2616    9.9609584    8.6264432    21.905193    8268.1088     20614.74    14633.075   -2690.5703    6807.3188    11995.875 
+    1800    557.31178   -108.02787   -2778.1875     1875.514    9.9490413    8.6161228    21.878986    948.70277    -1929.753    656.96663   -1628.2124   -6594.6026   -4423.4256 
+    2000    480.39444   -8852.2282   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -18274.302    3038.8276    -11321.21   -5002.1095    12023.298    6845.2631 
+Loop time of 4.1373 on 4 procs for 2000 steps with 144 atoms
 
-Performance: 121.535 ns/day, 0.197 hours/ns, 1406.656 timesteps/s
-87.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 41.766 ns/day, 0.575 hours/ns, 483.407 timesteps/s
+96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.72578    | 0.80093    | 0.87518    |   6.1 | 56.33
-Kspace  | 0.33737    | 0.41245    | 0.48642    |   8.4 | 29.01
+Pair    | 2.2821     | 2.4503     | 2.7881     |  12.7 | 59.22
+Kspace  | 0.81032    | 1.1413     | 1.306      |  18.2 | 27.59
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.066098   | 0.071334   | 0.076039   |   1.6 |  5.02
-Output  | 0.00021172 | 0.00039291 | 0.00093484 |   0.0 |  0.03
-Modify  | 0.090105   | 0.1077     | 0.11384    |   3.1 |  7.58
-Other   |            | 0.029      |            |       |  2.04
+Comm    | 0.16143    | 0.16964    | 0.17659    |   1.3 |  4.10
+Output  | 0.00026584 | 0.00061899 | 0.0016773  |   0.0 |  0.01
+Modify  | 0.29943    | 0.33639    | 0.34927    |   3.7 |  8.13
+Other   |            | 0.03911    |            |       |  0.95
 
-Nlocal:    36 ave 36 max 36 min
+Nlocal:        36.0000 ave          36 max          36 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2614 ave 2614 max 2614 min
+Nghost:        2614.00 ave        2614 max        2614 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    10488 ave 11326 max 9404 min
+Neighs:        10488.0 ave       11326 max        9404 min
 Histogram: 1 0 0 0 0 0 2 0 0 1
 
 Total # of neighbors = 41952
-Ave neighs/atom = 291.333
+Ave neighs/atom = 291.33333
 Neighbor list builds = 0
 Dangerous builds = 0
 unfix                   quartz_qtb
@@ -185,24 +188,23 @@ QBMSST parameters:
   Initial pressure calculated on first step
   Initial volume calculated on first step
   Initial energy calculated on first step
-fix_modify              shock energy yes
 variable                dhug equal f_shock[1]
 variable                dray equal f_shock[2]
 variable                lgr_vel equal f_shock[3]
 variable                lgr_pos equal f_shock[4]
 variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
-thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
+thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
 thermo                  200
 timestep                ${delta_t}
 timestep                0.001
 run                     1000
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.30088
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30087967
   grid = 9 8 15
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.00120534
-  estimated relative force accuracy = 8.37062e-05
+  estimated absolute RMS force accuracy = 0.0012053392
+  estimated relative force accuracy = 8.3706174e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 2400 288
 Neighbor list info ...
@@ -225,50 +227,51 @@ Neighbor list info ...
 Fix QBMSST v0 =  1.86296e+03
 Fix QBMSST p0 = -1.13219e+04
 Fix QBMSST e0 = to be -2.77850e+03
-Fix QBMSST initial strain rate of -4.21890e-01 established by reducing temperature by factor of  5.00000e-02
-Per MPI rank memory allocation (min/avg/max) = 79.7 | 79.7 | 79.7 Mbytes
-Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
-       0          300    -9106.318   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -11562.002    12.009862    -240.0699            0            0 
-     200    296.47213    25984.111   -2777.5178    1770.2164    9.9267847     8.596848    20.743332    64970.204   -25.305765   -1564.7673    3.8828772    -15.16768 
-     400    291.06707    69977.517   -2777.6325     1684.893    9.9267847     8.596848    19.743515    144833.82   -12.184734     6667.384    7.4552796   -29.607028 
-     600    287.21118    39706.699   -2778.0322    1716.9533    9.9267847     8.596848    20.119196    87971.152   -38.593844   -23279.741    6.1129484   -43.751298 
-     800    284.33611    18833.281   -2778.1637    1792.7576    9.9267847     8.596848    21.007468    43725.433   -8.1267799   -3885.5802    2.9391022   -58.454556 
-    1000    281.98328   -6030.6935   -2778.3314    1881.8369    9.9267847     8.596848    22.051297   -14118.602    1.3183874    13055.078  -0.79055793   -73.780965 
-Loop time of 1.25215 on 4 procs for 1000 steps with 144 atoms
+Fix QBMSST initial strain rate of -4.21889e-01 established by reducing temperature by factor of  5.00000e-02
+Per MPI rank memory allocation (min/avg/max) = 79.70 | 79.70 | 79.70 Mbytes
+Step v_T_qm Press Econserve Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
+       0          300   -9106.3219   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -11562.009    12.009861   -240.06987            0            0 
+     200    296.47212    25984.099   -2777.5178    1770.2165    9.9267847     8.596848    20.743332    64970.178   -25.305804   -1564.7427    3.8828751    -15.16768 
+     400    291.06704    69977.415   -2777.6325    1684.8932    9.9267847     8.596848    19.743517    144833.61    -12.18477    6667.3264    7.4552723   -29.607029 
+     600    287.21114    39706.769   -2778.0322    1716.9533    9.9267847     8.596848    20.119196    87971.211   -38.594057   -23279.705    6.1129499     -43.7513 
+     800    284.33606    18833.325   -2778.1637    1792.7575    9.9267847     8.596848    21.007467    43725.516   -8.1270751   -3885.5508    2.9391052   -58.454557 
+    1000    281.98323   -6030.7047   -2778.3314    1881.8368    9.9267847     8.596848    22.051295   -14118.589    1.3182589    13054.989  -0.79055248   -73.780966 
+Loop time of 3.32539 on 4 procs for 1000 steps with 144 atoms
 
-Performance: 69.001 ns/day, 0.348 hours/ns, 798.628 timesteps/s
-90.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 25.982 ns/day, 0.924 hours/ns, 300.717 timesteps/s
+97.0% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.67979    | 0.73665    | 0.8091     |   5.4 | 58.83
-Kspace  | 0.18687    | 0.25893    | 0.31544    |   9.1 | 20.68
-Neigh   | 0.0011306  | 0.0012404  | 0.0013735  |   0.3 |  0.10
-Comm    | 0.040339   | 0.041345   | 0.042296   |   0.4 |  3.30
-Output  | 0.00020051 | 0.00035506 | 0.00081801 |   0.0 |  0.03
-Modify  | 0.19595    | 0.2007     | 0.20253    |   0.6 | 16.03
-Other   |            | 0.01292    |            |       |  1.03
+Pair    | 1.9626     | 2.0842     | 2.2541     |   7.9 | 62.68
+Kspace  | 0.44255    | 0.61231    | 0.73369    |  14.5 | 18.41
+Neigh   | 0.0050733  | 0.0052404  | 0.0053804  |   0.2 |  0.16
+Comm    | 0.077084   | 0.077385   | 0.077714   |   0.1 |  2.33
+Output  | 0.00029039 | 0.00046909 | 0.0010037  |   0.0 |  0.01
+Modify  | 0.50853    | 0.52962    | 0.53724    |   1.7 | 15.93
+Other   |            | 0.01615    |            |       |  0.49
 
-Nlocal:    36 ave 38 max 34 min
+Nlocal:        36.0000 ave          38 max          34 min
 Histogram: 1 0 1 0 0 0 0 1 0 1
-Nghost:    2527.75 ave 2547 max 2518 min
+Nghost:        2527.75 ave        2547 max        2518 min
 Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    10194.8 ave 11177 max 9437 min
+Neighs:        10194.8 ave       11177 max        9437 min
 Histogram: 2 0 0 0 0 0 1 0 0 1
 
 Total # of neighbors = 40779
-Ave neighs/atom = 283.188
+Ave neighs/atom = 283.18750
 Neighbor list builds = 6
 Dangerous builds = 0
 write_restart           restart.1000
+System init for write_restart ...
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.302953
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30295266
   grid = 9 8 16
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.00105569
-  estimated relative force accuracy = 7.33134e-05
+  estimated absolute RMS force accuracy = 0.0010556863
+  estimated relative force accuracy = 7.3313358e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 2640 288
 Neighbor list info ...
@@ -294,12 +297,14 @@ Neighbor list info ...
 clear
   using 1 OpenMP thread(s) per MPI task
 read_restart            restart.1000
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style charge from restart
-  orthogonal box = (-0.04739235907204603 -0.041042988010289584 -0.21484841641189512) to (9.879392359072014 8.555804988010294 21.83644841641206)
+  orthogonal box = (-0.047392358 -0.041042987 -0.21484765) to (9.8793924 8.5558050 21.836448)
   1 by 1 by 4 MPI processor grid
   restoring pair style hybrid/overlay from restart
   144 atoms
-  read_restart CPU = 0.000472307 secs
+  read_restart CPU = 0.009 seconds
 include                 alpha_quartz_potential.mod
 #This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.
 
@@ -314,8 +319,8 @@ pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
 pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
 pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
 pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
-WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (src/pair_table.cpp:471)
+WARNING: 1 of 39901 force values in table O-O are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (src/pair_table.cpp:461)
 kspace_style            pppm 1.0e-4
 
 #Neighbor style
@@ -338,25 +343,24 @@ QBMSST parameters:
   Initial energy calculated on first step
 Resetting global fix info from restart file:
   fix style: qbmsst, fix ID: shock
-fix_modify              shock energy yes
 variable                dhug equal f_shock[1]
 variable                dray equal f_shock[2]
 variable                lgr_vel equal f_shock[3]
 variable                lgr_pos equal f_shock[4]
 variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
-thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
+thermo_style            custom step v_T_qm press econserve vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
 thermo                  500
 timestep                ${delta_t}
 timestep                0.001
-restart                 1000 restart
+#restart                 1000 restart
 run                     10000                                                                                   #10 ps
 PPPM initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
-  G vector (1/distance) = 0.302953
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.30295266
   grid = 9 8 16
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.00105569
-  estimated relative force accuracy = 7.33134e-05
+  estimated absolute RMS force accuracy = 0.0010556863
+  estimated relative force accuracy = 7.3313358e-05
   using double precision FFTW3
   3d grid and FFT values/proc = 2640 288
 All restart file global fix info was re-assigned
@@ -378,53 +382,54 @@ Neighbor list info ...
       stencil: none
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 79.71 | 79.71 | 79.71 Mbytes
-Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
-    1000    281.98328   -6031.2395   -2778.6227    1881.8369    9.9267847     8.596848    22.051297   -14113.621    1.3373278    13060.059  -0.79055793            0 
-    1500    266.12746    44405.573   -2777.9815    1739.6543    9.9267847     8.596848    20.385206    92590.239    -12.06041    397.47049    5.1624821   -37.823748 
-    2000    255.79411    17620.408   -2777.9685    1785.7619    9.9267847     8.596848    20.925494    48670.364   -16.082827   -4813.6764    3.2320016   -73.974437 
-    2500     256.8887    40153.833   -2778.4337    1752.9461    9.9267847     8.596848    20.540959    79665.002    7.7413878   -1368.8927    4.6059671   -112.35254 
-    3000    261.55251    5315.4799   -2779.0755    1834.3375    9.9267847     8.596848      21.4947    15896.368    22.588205     3192.882    1.1981949   -148.36068 
-    3500    261.57101    57911.809   -2778.1223    1713.3956    9.9267847     8.596848    20.077507     110996.8   -9.4471543   -3240.9018    6.2619064   -186.41261 
-    4000    254.88665     13952.95   -2778.4816    1818.2782    9.9267847     8.596848    21.306518    26833.588    2.2818412    647.88057    1.8705799   -222.72504 
-    4500    240.08908    73322.997   -2776.7382    1668.6666    9.9267847     8.596848    19.553375    151978.11   -43.917346     189.1572    8.1346613   -260.52885 
-    5000    214.49084    1925.2557   -2777.0657    1890.0985    9.9267847     8.596848    22.148106   -5218.7292     -44.5537    28890.787   -1.1364617   -297.26329 
-    5500     194.6515    71804.842   -2777.3417    1669.7297    9.9267847     8.596848    19.565832    146911.42   -34.911593   -3985.0635    8.0901523    -334.1879 
-    6000    186.23814    10196.007   -2777.1394    1837.3793    9.9267847     8.596848    21.530344    23550.907   -18.381207    13401.096    1.0708382    -371.9208 
-    6500    172.53603    5474.3725   -2777.4502    1818.0038    9.9267847     8.596848    21.303303    18389.825    -22.65951   -8026.2088    1.8820667   -407.83084 
-    7000    160.91186    107908.64   -2777.6746    1621.7378    9.9267847     8.596848    19.003464    196841.27   -8.6606903    5654.1938    10.099523    -444.9925 
-    7500    146.01905    147030.69   -2777.2543    1539.7536    9.9267847     8.596848    18.042777    253089.02   -43.928324   -6926.1018    13.532114   -478.63113 
-    8000    207.17758     837859.1   -2796.8957    989.32874    9.9267847     8.596848    11.592918    811765.11    1172.3778    89652.363    36.577833   -503.41923 
-    8500    725.15657    853732.89   -2832.3144    974.18299    9.9267847     8.596848    11.415441    773926.64    1749.5702    39098.598     37.21197   -524.17835 
-    9000    1554.6089    807867.74   -2843.0063    990.10922    9.9267847     8.596848    11.602064    749697.22    1959.0322     28239.71    36.545155   -544.77354 
-    9500    2440.1194    748145.05   -2839.2364    992.38871    9.9267847     8.596848    11.628775    691503.58    1437.0708   -28040.223    36.449715   -565.41198 
-   10000    3112.1817    823862.43   -2820.0495    982.35471    9.9267847     8.596848    11.511197    754954.89    1330.6807    26987.244    36.869828   -586.12357 
-   10500    3550.0273    868916.79   -2803.7678    983.70386    9.9267847     8.596848    11.527006    867368.45    1727.9058    140533.46    36.813341   -607.00946 
-   11000    3839.7527    830581.55   -2795.3804    995.31485    9.9267847     8.596848    11.663063       811740    1150.0462    94652.768    36.327201   -628.02229 
-Loop time of 15.1476 on 4 procs for 10000 steps with 144 atoms
+Step v_T_qm Press Econserve Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
+    1000    281.98323   -6031.2507   -2778.6227    1881.8368    9.9267847     8.596848    22.051295   -14113.608    1.3371988     13059.97  -0.79055248            0 
+    1500    266.12743    44405.252   -2777.9815    1739.6551    9.9267847     8.596848    20.385215    92589.619   -12.060756    397.55607    5.1624473   -37.823753 
+    2000    255.79412     17620.89   -2777.9685    1785.7605    9.9267847     8.596848    20.925477     48671.42   -16.082485   -4813.8454    3.2320631   -73.974438 
+    2500    257.13592    39692.462   -2778.6986    1751.4095    9.9267847     8.596848    20.522952    80667.315    15.746345   -1656.6275    4.6703047   -112.35088 
+    3000    248.95332    9617.5633    -2778.937    1830.5557    9.9267847     8.596848    21.450385    25275.769    19.730704    9397.3972    1.3565331   -148.37113 
+    3500    247.70025    100159.87   -2778.0604    1610.8047    9.9267847     8.596848    18.875351    189849.69   -33.726976   -10516.027    10.557281   -185.61862 
+    4000    266.07224    848367.31   -2787.9052    992.46097    9.9267847     8.596848    11.629622    880163.37    1477.3994    160680.23     36.44669   -213.83067 
+    4500    645.86948    789169.63   -2822.9559    992.40405    9.9267847     8.596848    11.628955    696879.41    1039.4139   -22651.518    36.449073   -234.79958 
+    5000    1369.4257    735014.89   -2838.4571    1002.6048    9.9267847     8.596848    11.748487    648785.76    1170.3517   -62181.314    36.021977   -255.55776 
+    5500    2156.7632    768865.28   -2835.9297    995.94989    9.9267847     8.596848    11.670505    678013.94     1271.734   -38540.152    36.300612   -276.42588 
+    6000    2864.2837    773631.53   -2828.0627    993.01727    9.9267847     8.596848     11.63614    749067.81    1567.7659    30051.708    36.423398   -297.26898 
+    6500     3422.632    861319.73   -2810.1415    985.48363    9.9267847     8.596848    11.547861    816792.18    1535.8348    91451.363    36.738824   -318.12934 
+    7000    3798.2073    791521.73   -2801.7757     993.1961    9.9267847     8.596848    11.638236    677215.78    330.09854   -41650.204    36.415911   -338.86015 
+    7500    4060.7728    836165.25   -2789.6215    984.13658    9.9267847     8.596848    11.532077     780101.5    698.84908    53629.791    36.795223   -359.64284 
+    8000    4122.5641    754871.86   -2776.0049    1006.6266    9.9267847     8.596848    11.795613    699610.84   -124.86381   -7979.8848    35.853592   -380.58907 
+    8500    4087.3529    769727.63   -2775.3629    1018.2197    9.9267847     8.596848    11.931461    767853.09     415.9984    69995.141    35.368199   -401.90058 
+    9000    3958.4459    615996.33   -2758.7864    1058.0696    9.9267847     8.596848    12.398422    641295.34   -689.82578   -23107.426    33.699723   -423.43203 
+    9500    3746.2013    643366.31   -2767.1851    1043.1232    9.9267847     8.596848     12.22328    610176.19   -767.67823   -66774.534    34.325515   -445.14544 
+   10000    3723.8623    659730.11   -2781.6634    1034.0441    9.9267847     8.596848    12.116891    671355.25  0.037615796   -13217.642    34.705647    -466.9448 
+   10500      3705.48    637406.18   -2776.4898    1041.5851    9.9267847     8.596848    12.205256     725619.7    274.78304    47377.665    34.389914   -488.75102 
+   11000    3678.0139    648116.35   -2779.0968    1049.9523    9.9267847     8.596848    12.303303    723144.21    382.51198     51926.71    34.039587   -510.63944 
+Loop time of 51.3151 on 4 procs for 10000 steps with 144 atoms
 
-Performance: 57.039 ns/day, 0.421 hours/ns, 660.171 timesteps/s
-91.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 16.837 ns/day, 1.425 hours/ns, 194.874 timesteps/s
+94.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 7.7228     | 9.085      | 10.626     |  36.0 | 59.98
-Kspace  | 1.6343     | 3.1795     | 4.5467     |  61.0 | 20.99
-Neigh   | 0.02063    | 0.027076   | 0.034395   |   3.1 |  0.18
-Comm    | 0.54719    | 0.57781    | 0.60468    |   2.8 |  3.81
-Output  | 0.10128    | 0.1019     | 0.10373    |   0.3 |  0.67
-Modify  | 2.0819     | 2.1159     | 2.1495     |   1.8 | 13.97
-Other   |            | 0.06035    |            |       |  0.40
+Pair    | 26.662     | 32.362     | 38.05      |  70.9 | 63.07
+Kspace  | 5.8733     | 11.582     | 17.302     | 118.9 | 22.57
+Neigh   | 0.18541    | 0.22229    | 0.25113    |   5.0 |  0.43
+Comm    | 1.4273     | 1.4501     | 1.483      |   1.9 |  2.83
+Output  | 0.0011935  | 0.0018681  | 0.003891   |   2.7 |  0.00
+Modify  | 5.4539     | 5.5056     | 5.5294     |   1.3 | 10.73
+Other   |            | 0.1916     |            |       |  0.37
 
-Nlocal:    36 ave 38 max 33 min
+Nlocal:        36.0000 ave          37 max          35 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:        4159.50 ave        4171 max        4140 min
 Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost:    4267 ave 4304 max 4239 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-Neighs:    18859.2 ave 25108 max 12333 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:        17967.8 ave       20291 max       15710 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
 
-Total # of neighbors = 75437
-Ave neighs/atom = 523.868
-Neighbor list builds = 95
+Total # of neighbors = 71871
+Ave neighs/atom = 499.10417
+Neighbor list builds = 161
 Dangerous builds = 0
-Total wall time: 0:00:17
+shell rm restart.1000
+Total wall time: 0:01:01
diff --git a/examples/USER/reaction/create_atoms_polystyrene/grow_styrene.map b/examples/USER/reaction/create_atoms_polystyrene/grow_styrene.map
new file mode 100644
index 0000000000..88d282690c
--- /dev/null
+++ b/examples/USER/reaction/create_atoms_polystyrene/grow_styrene.map
@@ -0,0 +1,66 @@
+map file: styrene growth
+
+1 edgeIDs
+30 equivalences
+16 createIDs
+
+InitiatorIDs
+
+4
+13
+
+EdgeIDs
+
+30
+
+CreateIDs
+
+1
+2
+3
+4
+5
+6
+7
+8
+9
+10
+11
+12
+13
+14
+15
+16
+
+Equivalences
+
+1  45
+2  46
+3  44
+4  43
+5  42
+6  41
+7  40
+8  39
+9  38
+10 37
+11 36
+12 35
+13 34
+14 33
+15 32
+16 31
+17 17
+18 18
+19 19
+20 20
+21 21
+22 22
+23 23
+24 24
+25 25
+26 26
+27 27
+28 28
+29 29
+30 30
diff --git a/examples/USER/reaction/create_atoms_polystyrene/grow_styrene_post.data_template b/examples/USER/reaction/create_atoms_polystyrene/grow_styrene_post.data_template
new file mode 100644
index 0000000000..de0c2383bb
--- /dev/null
+++ b/examples/USER/reaction/create_atoms_polystyrene/grow_styrene_post.data_template
@@ -0,0 +1,456 @@
+molecule template: end of chain plus polymerized styrene
+
+46 atoms
+48 bonds
+81 angles
+121 dihedrals
+35 impropers
+1 fragments
+
+Fragments
+
+create_fit 34 44
+
+Types
+
+1 1
+2 2
+3 1
+4 5
+5 1
+6 2
+7 1
+8 2
+9 1
+10 2
+11 1
+12 2
+13 2
+14 6
+15 2
+16 2
+17 1
+18 2
+19 1
+20 5
+21 1
+22 2
+23 1
+24 2
+25 1
+26 2
+27 1
+28 2
+29 2
+30 6
+31 1
+32 2
+33 1
+34 5
+35 1
+36 2
+37 1
+38 2
+39 1
+40 2
+41 1
+42 2
+43 2
+44 6
+45 2
+46 2
+
+Charges
+
+1 -0.129000
+2 0.123700
+3 0.026600
+4 -0.018200
+5 -0.129000
+6 0.123700
+7 -0.173400
+8 0.140300
+9 -0.113400
+10 0.128800
+11 -0.173400
+12 0.140300
+13 0.051600
+14 -0.069600
+15 0.035400
+16 0.035400
+17 -0.129000
+18 0.123700
+19 0.026600
+20 -0.018200
+21 -0.129000
+22 0.123700
+23 -0.173400
+24 0.140300
+25 -0.113400
+26 0.128800
+27 -0.173400
+28 0.140300
+29 0.051600
+30 -0.069600
+31 -0.129000
+32 0.123700
+33 0.026600
+34 -0.018200
+35 -0.129000
+36 0.123700
+37 -0.173400
+38 0.140300
+39 -0.113400
+40 0.128800
+41 -0.173400
+42 0.140300
+43 0.051600
+44 -0.069600
+45 0.035400
+46 0.035400
+
+Coords
+
+1 24.130699 1.043900 -1.309300
+2 25.062700 1.582900 -1.309300
+3 22.900700 1.753900 -1.309300
+4 22.900700 3.253900 -1.309300
+5 21.670700 1.043900 -1.309300
+6 20.738701 1.582900 -1.309300
+7 21.670700 -0.376100 -1.309300
+8 20.738701 -0.915100 -1.309300
+9 22.900700 -1.086100 -1.309300
+10 22.900700 -2.163100 -1.309300
+11 24.130699 -0.376100 -1.309300
+12 25.062700 -0.915100 -1.309300
+13 23.766701 3.658900 -0.952300
+14 21.622700 3.802900 -1.871300
+15 21.672701 4.544900 -1.970300
+16 20.979700 2.979900 -2.165300
+17 13.465800 0.682500 -1.658900
+18 14.397800 1.221500 -1.658900
+19 12.235800 1.392500 -1.658900
+20 12.235800 2.892500 -1.658900
+21 11.005800 0.682500 -1.658900
+22 10.073800 1.221500 -1.658900
+23 11.005800 -0.737500 -1.658900
+24 10.073800 -1.276500 -1.658900
+25 12.235800 -1.447500 -1.658900
+26 12.235800 -2.524500 -1.658900
+27 13.465800 -0.737500 -1.658900
+28 14.397800 -1.276500 -1.658900
+29 13.101800 3.297500 -1.301900
+30 10.957800 3.441500 -2.220900
+31 18.663500 0.855500 -1.372100
+32 19.595501 1.394500 -1.372100
+33 17.433500 1.565500 -1.372100
+34 17.433500 3.065500 -1.372100
+35 16.203501 0.855500 -1.372100
+36 15.271500 1.394500 -1.372100
+37 16.203501 -0.564500 -1.372100
+38 15.271500 -1.103500 -1.372100
+39 17.433500 -1.274500 -1.372100
+40 17.433500 -2.351500 -1.372100
+41 18.663500 -0.564500 -1.372100
+42 19.595501 -1.103500 -1.372100
+43 18.299500 3.470500 -1.015100
+44 16.155500 3.614500 -1.934100
+45 16.205500 4.356500 -2.033100
+46 15.512500 2.791500 -2.228100
+
+Bonds
+
+1 1 1 2
+2 2 1 3
+3 2 1 11
+4 11 3 4
+5 2 3 5
+6 12 13 4
+7 13 4 14
+8 1 5 6
+9 2 5 7
+10 1 7 8
+11 2 7 9
+12 1 9 10
+13 2 9 11
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+15 10 15 14
+16 10 16 14
+17 9 14 34
+18 1 17 18
+19 2 17 19
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+36 7 33 34
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+40 1 35 36
+41 2 35 37
+42 1 37 38
+43 2 37 39
+44 1 39 40
+45 2 39 41
+46 1 41 42
+47 10 45 44
+48 10 46 44
+
+Angles
+
+1 1 3 1 2
+2 1 11 1 2
+3 2 3 1 11
+4 17 1 3 4
+5 2 1 3 5
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+7 18 3 4 13
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+28 1 19 17 18
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+55 9 31 33 34
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+79 14 45 44 34
+80 14 46 44 34
+81 15 45 44 46
+
+Dihedrals
+
+1 20 2 1 3 4
+2 2 5 3 1 2
+3 21 11 1 3 4
+4 4 11 1 3 5
+5 2 9 11 1 2
+6 5 2 1 11 12
+7 4 3 1 11 9
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+16 21 7 5 3 4
+17 24 3 4 14 15
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+23 2 3 5 7 8
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+31 4 7 9 11 1
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+34 5 10 9 11 12
+35 28 4 14 34 33
+36 29 4 14 34 43
+37 30 4 14 34 44
+38 31 15 14 34 33
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+40 33 15 14 34 44
+41 31 16 14 34 33
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+43 33 16 14 34 44
+44 10 18 17 19 20
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+83 10 32 31 33 34
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+94 13 35 33 34 14
+95 12 35 33 34 43
+96 13 35 33 34 44
+97 2 31 33 35 36
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+101 36 20 44 34 14
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+115 4 35 37 39 41
+116 5 38 37 39 40
+117 2 41 39 37 38
+118 4 37 39 41 31
+119 2 37 39 41 42
+120 2 31 41 39 40
+121 5 40 39 41 42
+
+Impropers
+
+1 1 3 1 11 2
+2 8 1 3 5 4
+3 9 3 4 13 14
+4 1 3 5 7 6
+5 1 5 7 9 8
+6 1 7 9 11 10
+7 1 1 11 9 12
+8 1 19 17 27 18
+9 5 17 19 21 20
+10 1 19 21 23 22
+11 1 21 23 25 24
+12 1 23 25 27 26
+13 1 17 27 25 28
+14 1 33 31 41 32
+15 5 31 33 35 34
+16 1 33 35 37 36
+17 1 35 37 39 38
+18 1 37 39 41 40
+19 1 31 41 39 42
+20 1 15 14 16 4
+21 1 15 14 4 34
+22 1 16 14 4 34
+23 1 15 14 16 34
+24 1 19 20 29 30
+25 1 19 20 29 44
+26 1 19 20 30 44
+27 1 29 20 30 44
+28 1 33 34 43 14
+29 1 33 34 14 44
+30 1 43 34 14 44
+31 1 33 34 43 44
+32 1 45 44 34 20
+33 1 46 44 34 20
+34 1 45 44 46 20
+35 1 45 44 46 34
diff --git a/examples/USER/reaction/create_atoms_polystyrene/grow_styrene_pre.data_template b/examples/USER/reaction/create_atoms_polystyrene/grow_styrene_pre.data_template
new file mode 100644
index 0000000000..d04fefccf5
--- /dev/null
+++ b/examples/USER/reaction/create_atoms_polystyrene/grow_styrene_pre.data_template
@@ -0,0 +1,294 @@
+molecule template: end of styrene chain
+
+30 atoms
+31 bonds
+51 angles
+73 dihedrals
+21 impropers
+
+Types
+
+1  2
+2  2
+3  6
+4  2
+5  2
+6  1
+7  2
+8  1
+9  2
+10 1
+11 2
+12 1
+13 5
+14 1
+15 2
+16 1
+17 1
+18 2
+19 1
+20 5
+21 1
+22 2
+23 1
+24 2
+25 1
+26 2
+27 1
+28 2
+29 2
+30 6
+
+Coords
+
+1   59.89981112372972 62.733697275315585 59.09884284578856
+2   61.41970248324232 63.42116581894993 59.52874545893742
+3   60.864754970096406 62.91724243011892 59.559720865992695
+4   62.139819000186826 61.41011937002877 60.81065044071466
+5   60.036455711425084 57.160029629288026 60.31958663310848
+6   59.734195751174056 58.18706337912225 60.20562410798949
+7   57.64574781117771 57.712432799329 59.860109977091554
+8   58.37408644866664 58.50134169314242 59.94422053768215
+9   56.94300092269842 60.093170109004795 59.5955638127831
+10  57.974275786582744 59.85577775892068 59.793714995577716
+11  58.63231375134033 61.922969938852454 59.79065033121885
+12  58.934573711591355 60.89593618901822 59.904612856337835
+13  61.30908151524225 61.68041745837013 60.28316188676589
+14  60.29468229868386 60.58165855333751 60.16601625920239
+15  61.725768540066994 58.98982945913568 60.51467315154424
+16  60.69449367618267 59.2272218092198 60.31652196874961
+17  56.90935800040509 62.609851248143706 59.150831390216375
+18  57.940632148874506 62.37245957639904 59.3489824055682
+19  56.509546622906285 63.96428799226142 59.00032568066915
+20  57.52394583946467 65.06304689729403 59.11747130823266
+21  55.14943732039887 64.27856630628159 58.738922110361806
+22  54.84717807556275 65.30559937777636 58.62495975268562
+23  54.18913939539026 63.23840787618404 58.62802424960169
+24  53.15786524692084 63.4757995479287 58.42987323424986
+25  54.58895077288906 61.88397113206633 58.77852995914891
+26  53.86061213540014 61.09506223825291 58.69441939855832
+27  55.94906007539648 61.56969281804616 59.039933529456256
+28  56.2513193202326 60.54265974655139 59.15389588713244
+29  58.35468332440925 64.79274880895268 59.64495986218142
+30  57.07961929431883 66.29987186904283 58.394030287459465
+
+Charges
+
+1  0.0354
+2  0.0354
+3  -0.0696
+4  0.0516
+5  0.1403
+6  -0.1734
+7  0.1288
+8  -0.1134
+9  0.1403
+10 -0.1734
+11 0.1237
+12 -0.129
+13 -0.0182
+14 0.0266
+15 0.1237
+16 -0.129
+17 -0.129
+18 0.1237
+19 0.0266
+20 -0.0182
+21 -0.129
+22 0.1237
+23 -0.1734
+24 0.1403
+25 -0.1134
+26 0.1288
+27 -0.1734
+28 0.1403
+29 0.0516
+30 -0.0696
+
+Bonds
+
+1 10 1 3
+2 10 2 3
+3 8 4 13
+4 1 6 5
+5 1 8 7
+6 2 8 6
+7 1 10 9
+8 2 10 8
+9 1 12 11
+10 2 12 10
+11 9 13 3
+12 7 14 13
+13 2 14 12
+14 1 16 15
+15 2 16 14
+16 2 16 6
+17 1 17 18
+18 2 17 19
+19 2 17 27
+20 7 19 20
+21 2 19 21
+22 9 20 30
+23 9 20 3
+24 1 21 22
+25 2 21 23
+26 1 23 24
+27 2 23 25
+28 1 25 26
+29 2 25 27
+30 1 27 28
+31 8 29 20
+
+Angles
+
+1 16 20 3 13
+2 14 2 3 20
+3 14 1 3 20
+4 14 2 3 13
+5 14 1 3 13
+6 15 2 3 1
+7 2 16 6 8
+8 1 16 6 5
+9 1 8 6 5
+10 1 10 8 7
+11 2 10 8 6
+12 1 6 8 7
+13 1 12 10 9
+14 2 12 10 8
+15 1 8 10 9
+16 1 14 12 11
+17 2 14 12 10
+18 1 10 12 11
+19 10 14 13 4
+20 11 14 13 3
+21 12 4 13 3
+22 9 16 14 13
+23 2 16 14 12
+24 9 12 14 13
+25 1 14 16 15
+26 1 6 16 15
+27 2 14 16 6
+28 1 19 17 18
+29 1 27 17 18
+30 2 19 17 27
+31 9 17 19 20
+32 2 17 19 21
+33 9 21 19 20
+34 10 19 20 29
+35 11 19 20 30
+36 11 19 20 3
+37 12 29 20 30
+38 12 29 20 3
+39 13 30 20 3
+40 1 19 21 22
+41 2 19 21 23
+42 1 23 21 22
+43 1 21 23 24
+44 2 21 23 25
+45 1 25 23 24
+46 1 23 25 26
+47 2 23 25 27
+48 1 27 25 26
+49 2 17 27 25
+50 1 17 27 28
+51 1 25 27 28
+
+Dihedrals
+
+1 2 8 6 16 15
+2 2 16 6 8 7
+3 2 6 8 10 9
+4 4 10 8 6 16
+5 2 10 8 6 5
+6 5 7 8 6 5
+7 2 8 10 12 11
+8 2 12 10 8 7
+9 4 12 10 8 6
+10 5 9 10 8 7
+11 10 11 12 14 13
+12 11 10 12 14 13
+13 2 14 12 10 9
+14 4 14 12 10 8
+15 5 11 12 10 9
+16 17 14 13 3 20
+17 14 14 13 3 2
+18 14 14 13 3 1
+19 18 4 13 3 20
+20 15 4 13 3 2
+21 15 4 13 3 1
+22 2 12 14 16 15
+23 12 16 14 13 4
+24 13 16 14 13 3
+25 12 12 14 13 4
+26 13 12 14 13 3
+27 2 16 14 12 11
+28 4 16 14 12 10
+29 10 15 16 14 13
+30 11 6 16 14 13
+31 4 6 16 14 12
+32 5 15 16 6 5
+33 4 14 16 6 8
+34 2 14 16 6 5
+35 10 18 17 19 20
+36 11 27 17 19 20
+37 4 27 17 19 21
+38 5 18 17 27 28
+39 4 19 17 27 25
+40 2 19 17 27 28
+41 2 21 19 17 18
+42 12 17 19 20 29
+43 13 17 19 20 30
+44 13 17 19 20 3
+45 12 21 19 20 29
+46 13 21 19 20 30
+47 13 21 19 20 3
+48 2 17 19 21 22
+49 4 17 19 21 23
+50 17 19 20 3 13
+51 14 19 20 3 2
+52 14 19 20 3 1
+53 18 29 20 3 13
+54 15 29 20 3 2
+55 15 29 20 3 1
+56 19 30 20 3 13
+57 16 30 20 3 2
+58 16 30 20 3 1
+59 10 22 21 19 20
+60 11 23 21 19 20
+61 2 19 21 23 24
+62 4 19 21 23 25
+63 5 22 21 23 24
+64 2 25 23 21 22
+65 2 21 23 25 26
+66 4 21 23 25 27
+67 5 24 23 25 26
+68 2 27 25 23 24
+69 4 23 25 27 17
+70 2 23 25 27 28
+71 5 26 25 27 28
+72 2 25 27 17 18
+73 2 17 27 25 26
+
+Impropers
+
+1 1 2 3 13 20
+2 1 1 3 13 20
+3 1 2 3 1 20
+4 1 2 3 1 13
+5 1 16 6 8 5
+6 1 10 8 6 7
+7 1 12 10 8 9
+8 1 14 12 10 11
+9 7 14 13 4 3
+10 5 16 14 12 13
+11 1 14 16 6 15
+12 1 19 17 27 18
+13 5 17 19 21 20
+14 1 19 20 29 30
+15 1 19 20 29 3
+16 1 19 20 30 3
+17 1 29 20 30 3
+18 1 19 21 23 22
+19 1 21 23 25 24
+20 1 23 25 27 26
+21 1 17 27 25 28
diff --git a/examples/USER/reaction/create_atoms_polystyrene/in.grow_styrene b/examples/USER/reaction/create_atoms_polystyrene/in.grow_styrene
new file mode 100644
index 0000000000..8950cec614
--- /dev/null
+++ b/examples/USER/reaction/create_atoms_polystyrene/in.grow_styrene
@@ -0,0 +1,48 @@
+# use bond/react 'create atoms' feature to add 30 new styrene monomers to chain
+
+units real
+
+boundary p p p
+
+atom_style full
+
+kspace_style pppm 1.0e-4
+
+pair_style lj/class2/coul/long 8.5
+
+angle_style class2
+
+bond_style class2
+
+dihedral_style class2
+
+improper_style class2
+
+variable T equal 530
+
+read_data trimer.data &
+  extra/bond/per/atom 5 &
+  extra/angle/per/atom 15 &
+  extra/dihedral/per/atom 15 &
+  extra/improper/per/atom 25 &
+  extra/special/per/atom 25
+
+molecule mol1 grow_styrene_pre.data_template
+molecule mol2 grow_styrene_post.data_template
+
+fix myrxns all bond/react stabilization yes statted_grp .03 &
+    react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map &
+        modify_create fit create_fit overlap 2.0 &
+        stabilize_steps 100 max_rxn 30
+
+fix 1 statted_grp_REACT nvt temp $T $T 100
+
+fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1
+
+thermo_style custom step temp press density f_myrxns[1]
+
+thermo 100
+
+run 8000
+
+# write_data final.data nofix
diff --git a/examples/USER/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.1 b/examples/USER/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.1
new file mode 100644
index 0000000000..5f1f2c6698
--- /dev/null
+++ b/examples/USER/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.1
@@ -0,0 +1,196 @@
+LAMMPS (24 Dec 2020)
+Reading data file ...
+  orthogonal box = (50.000000 50.000000 50.000000) to (250.00000 250.00000 250.00000)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  48 atoms
+  reading velocities ...
+  48 velocities
+  scanning bonds ...
+  8 = max bonds/atom
+  scanning angles ...
+  21 = max angles/atom
+  scanning dihedrals ...
+  33 = max dihedrals/atom
+  scanning impropers ...
+  29 = max impropers/atom
+  reading bonds ...
+  50 bonds
+  reading angles ...
+  84 angles
+  reading dihedrals ...
+  127 dihedrals
+  reading impropers ...
+  36 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     8 = max # of 1-3 neighbors
+    17 = max # of 1-4 neighbors
+    46 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.077 seconds
+Read molecule template mol1:
+  1 molecules
+  30 atoms with max type 6
+  31 bonds with max type 10
+  51 angles with max type 16
+  73 dihedrals with max type 19
+  21 impropers with max type 7
+Read molecule template mol2:
+  1 molecules
+  46 atoms with max type 6
+  48 bonds with max type 13
+  81 angles with max type 22
+  121 dihedrals with max type 36
+  35 impropers with max type 9
+dynamic group bond_react_MASTER_group defined
+dynamic group statted_grp_REACT defined
+PPPM initialization ...
+WARNING: System is not charge neutral, net charge = -0.00060000000 (../kspace.cpp:324)
+  using 12-bit tables for long-range coulomb (../kspace.cpp:339)
+  G vector (1/distance) = 0.20144813
+  grid = 45 45 45
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00053712952
+  estimated relative force accuracy = 1.6175496e-06
+  using double precision KISS FFT
+  3d grid and FFT values/proc = 125000 91125
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 39 39 39
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/class2/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) fix bond/react, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 48.02 | 48.02 | 48.02 Mbytes
+Step Temp Press Density f_myrxns[1] 
+       0    496.23742    0.9983211 6.4856516e-05            0 
+     100    534.05394  -0.76952227 6.4856516e-05            0 
+     200     552.2225  -0.55375493 6.4856516e-05            0 
+     300    857.52834   -0.4272061 8.6475354e-05            1 
+     400    714.10681    1.5004615 8.6475354e-05            1 
+     500    678.19171   0.21965471 8.6475354e-05            1 
+     600     572.3234   0.87879933 8.6475354e-05            1 
+     700    996.17398  -0.24269717 0.00010809419            2 
+     800    904.50395    1.3662054 0.00010809419            2 
+     900    1097.1568   -2.2909907 0.00012971303            3 
+    1000    954.08892    1.7705672 0.00012971303            3 
+    1100    1102.0377   -1.7018446 0.00015133187            4 
+    1200     1239.785  -0.30442903 0.00015133187            4 
+    1300    1388.4127    1.3301175 0.00017295071            5 
+    1400    1559.3853    1.6709729 0.00017295071            5 
+    1500    1471.8623    0.8268427 0.00017295071            5 
+    1600    1543.6793    2.1987908 0.00019456955            6 
+    1700    1694.5595   0.48852817 0.00019456955            6 
+    1800    1632.7737   -1.4617692 0.00021618839            7 
+    1900    1922.6502    1.1664257 0.00021618839            7 
+    2000     2223.503  -0.95799878 0.00023780722            8 
+    2100    2142.6035   0.88444463 0.00025942606            9 
+    2200    2298.8636    3.4239313 0.00025942606            9 
+    2300    2252.4355   0.82167302 0.00025942606            9 
+    2400    2321.0788    1.7499714 0.00025942606            9 
+    2500    2095.6715   0.55288444 0.00025942606            9 
+    2600    2136.0316    -3.833114 0.00025942606            9 
+    2700    2466.3134   -2.2519511 0.00025942606            9 
+    2800    2294.3454    1.0637304 0.00025942606            9 
+    2900    2340.3891    1.3997049 0.0002810449           10 
+    3000    2272.0013  -0.27591886 0.0002810449           10 
+    3100    2333.9696  -0.11772138 0.0002810449           10 
+    3200    2409.0946    -1.025473 0.0002810449           10 
+    3300     2148.023    1.6752329 0.0002810449           10 
+    3400     2267.636  -0.45297583 0.0002810449           10 
+    3500     2457.622   0.35627297 0.0002810449           10 
+    3600     2288.008   -15.516626 0.00030266374           11 
+    3700    2458.2681    1.4571773 0.00030266374           11 
+    3800    2566.7623   -29.140553 0.00032428258           12 
+    3900    2839.4062   0.64583638 0.00032428258           12 
+    4000    2893.9852   -52.954497 0.00034590142           13 
+    4100    3021.3611    -65.03731 0.00036752025           14 
+    4200    3002.7136    1.5750081 0.00036752025           14 
+    4300    3218.6248   -120.74039 0.00038913909           15 
+    4400    3345.1482  -0.96545269 0.00038913909           15 
+    4500    3603.2429    1.2438833 0.00038913909           15 
+    4600    3129.8814   -249.91806 0.00041075793           16 
+    4700     3769.052   -289.24351 0.00043237677           17 
+    4800    3560.4714   -3.1655406 0.00043237677           17 
+    4900    3452.2717   -2.1270765 0.00043237677           17 
+    5000    3594.3247   -523.48506 0.00045399561           18 
+    5100    3578.4199    1.0009097 0.00045399561           18 
+    5200    3822.1566    1.0526914 0.00047561445           19 
+    5300    3901.8883  -0.14607602 0.00047561445           19 
+    5400    4059.3644   -1.7789927 0.00049723329           20 
+    5500    4163.6847    1.0240127 0.00049723329           20 
+    5600    4109.1649   0.80199787 0.00049723329           20 
+    5700    4391.2091    2.8730036 0.00049723329           20 
+    5800    4279.6579  -0.36499822 0.00051885212           21 
+    5900    4296.2695   -1.3064528 0.00051885212           21 
+    6000    4065.3758   -2.0483224 0.00051885212           21 
+    6100    4772.5362   -2.6814694 0.00054047096           22 
+    6200     4627.029     2.999215 0.0005620898           23 
+    6300    5120.7881   0.65372968 0.00058370864           24 
+    6400    4588.9559    3.7570705 0.00058370864           24 
+    6500    5008.7814    2.3595833 0.00060532748           25 
+    6600    5195.0053    1.4641612 0.00060532748           25 
+    6700     5622.293  -0.33396047 0.00062694632           26 
+    6800    5515.1957    -4.234874 0.00062694632           26 
+    6900    5156.7455   0.40171954 0.00064856516           27 
+    7000    5120.1639   -1.6065245 0.00064856516           27 
+    7100    5650.0327   0.94436323 0.00067018399           28 
+    7200    5985.1115   -3.8940347 0.00069180283           29 
+    7300     5983.197    0.5293568 0.00069180283           29 
+    7400    6001.1559  -0.13712834 0.00071342167           30 
+    7500    5889.2134   0.17230892 0.00071342167           30 
+    7600      5797.31    2.0920058 0.00071342167           30 
+    7700    5865.2783  -0.18556395 0.00071342167           30 
+    7800    6207.0659   -5.6237083 0.00071342167           30 
+    7900    5627.5108   -2.3718942 0.00071342167           30 
+    8000    5823.9502  -0.85418578 0.00071342167           30 
+Loop time of 184.87 on 1 procs for 8000 steps with 528 atoms
+
+Performance: 3.739 ns/day, 6.419 hours/ns, 43.274 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.3043     | 3.3043     | 3.3043     |   0.0 |  1.79
+Bond    | 8.0003     | 8.0003     | 8.0003     |   0.0 |  4.33
+Kspace  | 168.33     | 168.33     | 168.33     |   0.0 | 91.05
+Neigh   | 4.6322     | 4.6322     | 4.6322     |   0.0 |  2.51
+Comm    | 0.077927   | 0.077927   | 0.077927   |   0.0 |  0.04
+Output  | 0.0020548  | 0.0020548  | 0.0020548  |   0.0 |  0.00
+Modify  | 0.5005     | 0.5005     | 0.5005     |   0.0 |  0.27
+Other   |            | 0.02483    |            |       |  0.01
+
+Nlocal:        528.000 ave         528 max         528 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        341.000 ave         341 max         341 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        35111.0 ave       35111 max       35111 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 35111
+Ave neighs/atom = 66.498106
+Ave special neighs/atom = 11.409091
+Neighbor list builds = 8000
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:03:05
diff --git a/examples/USER/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.4 b/examples/USER/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.4
new file mode 100644
index 0000000000..8daa6d8161
--- /dev/null
+++ b/examples/USER/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.4
@@ -0,0 +1,196 @@
+LAMMPS (24 Dec 2020)
+Reading data file ...
+  orthogonal box = (50.000000 50.000000 50.000000) to (250.00000 250.00000 250.00000)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  48 atoms
+  reading velocities ...
+  48 velocities
+  scanning bonds ...
+  8 = max bonds/atom
+  scanning angles ...
+  21 = max angles/atom
+  scanning dihedrals ...
+  33 = max dihedrals/atom
+  scanning impropers ...
+  29 = max impropers/atom
+  reading bonds ...
+  50 bonds
+  reading angles ...
+  84 angles
+  reading dihedrals ...
+  127 dihedrals
+  reading impropers ...
+  36 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     8 = max # of 1-3 neighbors
+    17 = max # of 1-4 neighbors
+    46 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+Read molecule template mol1:
+  1 molecules
+  30 atoms with max type 6
+  31 bonds with max type 10
+  51 angles with max type 16
+  73 dihedrals with max type 19
+  21 impropers with max type 7
+Read molecule template mol2:
+  1 molecules
+  46 atoms with max type 6
+  48 bonds with max type 13
+  81 angles with max type 22
+  121 dihedrals with max type 36
+  35 impropers with max type 9
+dynamic group bond_react_MASTER_group defined
+dynamic group statted_grp_REACT defined
+PPPM initialization ...
+WARNING: System is not charge neutral, net charge = -0.00060000000 (../kspace.cpp:324)
+  using 12-bit tables for long-range coulomb (../kspace.cpp:339)
+  G vector (1/distance) = 0.20144813
+  grid = 45 45 45
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00053712952
+  estimated relative force accuracy = 1.6175496e-06
+  using double precision KISS FFT
+  3d grid and FFT values/proc = 39200 24300
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 39 39 39
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/class2/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) fix bond/react, occasional, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Setting up Verlet run ...
+  Unit style    : real
+  Current step  : 0
+  Time step     : 1
+Per MPI rank memory allocation (min/avg/max) = 38.70 | 38.92 | 39.43 Mbytes
+Step Temp Press Density f_myrxns[1] 
+       0    496.23742    0.9983211 6.4856516e-05            0 
+     100    534.05394  -0.76952227 6.4856516e-05            0 
+     200     552.2225  -0.55375493 6.4856516e-05            0 
+     300    857.52834   -0.4272061 8.6475354e-05            1 
+     400    714.10681    1.5004615 8.6475354e-05            1 
+     500    678.19171   0.21965471 8.6475354e-05            1 
+     600     572.3234   0.87879933 8.6475354e-05            1 
+     700    996.17398  -0.24269717 0.00010809419            2 
+     800    904.50395    1.3662054 0.00010809419            2 
+     900    1097.1568   -2.2909907 0.00012971303            3 
+    1000    954.08892    1.7705672 0.00012971303            3 
+    1100    1102.0377   -1.7018446 0.00015133187            4 
+    1200     1239.785  -0.30442903 0.00015133187            4 
+    1300    1388.4127    1.3301175 0.00017295071            5 
+    1400    1559.3853    1.6709729 0.00017295071            5 
+    1500    1471.8623    0.8268427 0.00017295071            5 
+    1600    1543.6793    2.1987908 0.00019456955            6 
+    1700    1694.5595   0.48852817 0.00019456955            6 
+    1800    1632.7737   -1.4617692 0.00021618839            7 
+    1900    1922.6502    1.1664257 0.00021618839            7 
+    2000     2223.503  -0.95799878 0.00023780722            8 
+    2100    2142.6035   0.88444463 0.00025942606            9 
+    2200    2298.8636    3.4239313 0.00025942606            9 
+    2300    2252.4355   0.82167302 0.00025942606            9 
+    2400    2321.0788    1.7499714 0.00025942606            9 
+    2500    2095.6715   0.55288444 0.00025942606            9 
+    2600    2136.0316    -3.833114 0.00025942606            9 
+    2700    2466.3134   -2.2519511 0.00025942606            9 
+    2800    2294.3454    1.0637304 0.00025942606            9 
+    2900    2340.3891    1.3997049 0.0002810449           10 
+    3000    2272.0013  -0.27591886 0.0002810449           10 
+    3100    2333.9696  -0.11772138 0.0002810449           10 
+    3200    2409.0946    -1.025473 0.0002810449           10 
+    3300     2148.023    1.6752329 0.0002810449           10 
+    3400     2267.636  -0.45297583 0.0002810449           10 
+    3500     2457.622   0.35627297 0.0002810449           10 
+    3600     2288.008   -15.516626 0.00030266374           11 
+    3700    2458.2681    1.4571773 0.00030266374           11 
+    3800    2566.7623   -29.140553 0.00032428258           12 
+    3900    2839.4062   0.64583638 0.00032428258           12 
+    4000    2893.2204   -53.187892 0.00034590142           13 
+    4100    3024.6375   -65.068146 0.00036752025           14 
+    4200    3004.6784    1.4155214 0.00036752025           14 
+    4300    3033.1895    1.8572273 0.00036752025           14 
+    4400    3157.2542  -0.92462977 0.00036752025           14 
+    4500    3557.7137   -194.46498 0.00038913909           15 
+    4600     3096.485    -1.830492 0.00038913909           15 
+    4700     3488.088   -286.81055 0.00041075793           16 
+    4800    3390.5493   -372.77818 0.00043237677           17 
+    4900    3773.7226   -446.58574 0.00045399561           18 
+    5000    3703.0159  -0.81188551 0.00045399561           18 
+    5100    4051.3067    1.2567439 0.00045399561           18 
+    5200    3813.3682   0.92945737 0.00047561445           19 
+    5300    4036.0078   -2.5336258 0.00049723329           20 
+    5400     4219.803  -0.96928261 0.00049723329           20 
+    5500    4433.7447 -0.026762463 0.00051885212           21 
+    5600    4477.4505    -1.417316 0.00054047096           22 
+    5700    4500.0306   -1.0551443 0.00054047096           22 
+    5800    4600.3507   -4.9580056 0.00054047096           22 
+    5900    4765.4978   -2.2546941 0.0005620898           23 
+    6000    5442.6193   0.91161284 0.00058370864           24 
+    6100    5086.8047   -0.9875332 0.00060532748           25 
+    6200    5485.3437   -2.8296626 0.00062694632           26 
+    6300    4988.0396  -0.15179023 0.00064856516           27 
+    6400    5597.3703    4.2941885 0.00067018399           28 
+    6500    5677.0263   -2.8611595 0.00069180283           29 
+    6600    6058.0009    1.4111778 0.00071342167           30 
+    6700    5859.0817   -2.5782466 0.00071342167           30 
+    6800    5879.3941   -4.5681807 0.00071342167           30 
+    6900     6398.288    2.5259412 0.00071342167           30 
+    7000    6250.1096   -2.6049627 0.00071342167           30 
+    7100     5849.651  -0.44062578 0.00071342167           30 
+    7200    5778.6532  -0.27299118 0.00071342167           30 
+    7300    5977.6661    4.2483639 0.00071342167           30 
+    7400    5862.4231    1.0289519 0.00071342167           30 
+    7500     6482.376    7.5412373 0.00071342167           30 
+    7600    5810.4325    1.0343075 0.00071342167           30 
+    7700    5916.7304     2.304302 0.00071342167           30 
+    7800    5869.9504   -0.5946555 0.00071342167           30 
+    7900    5804.0522   -4.1207689 0.00071342167           30 
+    8000    6077.1704   0.52211243 0.00071342167           30 
+Loop time of 60.5603 on 4 procs for 8000 steps with 528 atoms
+
+Performance: 11.413 ns/day, 2.103 hours/ns, 132.100 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0041695  | 0.90113    | 2.3423     | 102.8 |  1.49
+Bond    | 0.011606   | 2.1188     | 5.8107     | 163.9 |  3.50
+Kspace  | 47.987     | 52.817     | 55.679     |  43.7 | 87.21
+Neigh   | 3.5961     | 3.6262     | 3.6496     |   1.2 |  5.99
+Comm    | 0.11097    | 0.16569    | 0.26369    |  15.3 |  0.27
+Output  | 0.0020366  | 0.0023427  | 0.0032469  |   1.1 |  0.00
+Modify  | 0.62302    | 0.91659    | 1.1227     |  21.5 |  1.51
+Other   |            | 0.0126     |            |       |  0.02
+
+Nlocal:        132.000 ave         295 max           0 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        133.000 ave         349 max           0 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:        8383.50 ave       20143 max           0 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 33534
+Ave neighs/atom = 63.511364
+Ave special neighs/atom = 11.409091
+Neighbor list builds = 8000
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:00
diff --git a/examples/USER/reaction/create_atoms_polystyrene/trimer.data b/examples/USER/reaction/create_atoms_polystyrene/trimer.data
new file mode 100644
index 0000000000..b3ad132f03
--- /dev/null
+++ b/examples/USER/reaction/create_atoms_polystyrene/trimer.data
@@ -0,0 +1,796 @@
+polystyrene trimer
+
+48 atoms
+7 atom types
+50 bonds
+13 bond types
+84 angles
+22 angle types
+127 dihedrals
+36 dihedral types
+36 impropers
+9 improper types
+
+50 250 xlo xhi
+50 250 ylo yhi
+50 250 zlo zhi
+
+Masses
+
+1 12.0112
+2 1.00797
+3 12.0112
+4 12.0112
+5 12.0112
+6 12.0112
+7 12.0112
+
+Pair Coeffs # lj/class2/coul/long
+
+1 0.064 4.01
+2 0.02 2.7
+3 0.064 4.01
+4 0.064 3.9
+5 0.054 4.01
+6 0.054 4.01
+7 0.054 4.01
+
+Bond Coeffs # class2
+
+1 1.0982 372.825 -803.453 894.317
+2 1.417 470.836 -627.618 1327.63
+3 1.501 321.902 -521.821 572.163
+4 1.0883 365.768 -725.54 781.662
+5 1.34 543.99 -1238.2 1644.03
+6 1.0883 365.768 -725.54 781.662
+7 1.501 321.902 -521.821 572.163
+8 1.101 345 -691.89 844.6
+9 1.53 299.67 -501.77 679.81
+10 1.101 345 -691.89 844.6
+11 1.501 321.902 -521.821 572.163
+12 1.101 345 -691.89 844.6
+13 1.53 299.67 -501.77 679.81
+
+Angle Coeffs # class2
+
+1 117.94 35.1558 -12.4682 0
+2 118.9 61.0226 -34.9931 0
+3 120.05 44.7148 -22.7352 0
+4 111 44.3234 -9.4454 0
+5 108.4 43.9594 -8.3924 -9.3379
+6 124.88 35.2766 -17.774 -1.6215
+7 124.88 35.2766 -17.774 -1.6215
+8 115.49 29.6363 -12.4853 -6.2218
+9 120.05 44.7148 -22.7352 0
+10 111 44.3234 -9.4454 0
+11 108.4 43.9594 -8.3924 -9.3379
+12 110.77 41.453 -10.604 5.129
+13 112.67 39.516 -7.443 -9.5583
+14 110.77 41.453 -10.604 5.129
+15 107.66 39.641 -12.921 -2.4318
+16 112.67 39.516 -7.443 -9.5583
+17 120.05 44.7148 -22.7352 0
+18 111 44.3234 -9.4454 0
+19 108.4 43.9594 -8.3924 -9.3379
+20 110.77 41.453 -10.604 5.129
+21 110.77 41.453 -10.604 5.129
+22 112.67 39.516 -7.443 -9.5583
+
+BondBond Coeffs
+
+1 1.0795 1.417 1.0982
+2 68.2856 1.417 1.417
+3 12.0676 1.417 1.501
+4 2.9168 1.501 1.0883
+5 0 1.501 1.34
+6 10.1047 1.0883 1.34
+7 10.1047 1.0883 1.34
+8 4.8506 1.0883 1.0883
+9 12.0676 1.417 1.501
+10 2.9168 1.501 1.101
+11 0 1.501 1.53
+12 3.3872 1.101 1.53
+13 0 1.53 1.53
+14 3.3872 1.101 1.53
+15 5.3316 1.101 1.101
+16 0 1.53 1.53
+17 12.0676 1.417 1.501
+18 2.9168 1.501 1.101
+19 0 1.501 1.53
+20 3.3872 1.101 1.53
+21 3.3872 1.101 1.53
+22 0 1.53 1.53
+
+BondAngle Coeffs
+
+1 20.0033 24.2183 1.417 1.0982
+2 28.8708 28.8708 1.417 1.417
+3 31.0771 47.0579 1.417 1.501
+4 26.4608 11.7717 1.501 1.0883
+5 0 0 1.501 1.34
+6 19.0592 23.3588 1.0883 1.34
+7 19.0592 23.3588 1.0883 1.34
+8 17.9795 17.9795 1.0883 1.0883
+9 31.0771 47.0579 1.417 1.501
+10 26.4608 11.7717 1.501 1.101
+11 0 0 1.501 1.53
+12 11.421 20.754 1.101 1.53
+13 8.016 8.016 1.53 1.53
+14 11.421 20.754 1.101 1.53
+15 18.103 18.103 1.101 1.101
+16 8.016 8.016 1.53 1.53
+17 31.0771 47.0579 1.417 1.501
+18 26.4608 11.7717 1.501 1.101
+19 0 0 1.501 1.53
+20 11.421 20.754 1.101 1.53
+21 11.421 20.754 1.101 1.53
+22 8.016 8.016 1.53 1.53
+
+Dihedral Coeffs # class2
+
+1 0 0 1.559 0 0 0
+2 0 0 3.9661 0 0 0
+3 0 0 4.4072 0 0 0
+4 8.3667 0 1.1932 0 0 0
+5 0 0 1.8769 0 0 0
+6 0 0 0 0 0 0
+7 0 0 0 0 0 0
+8 0 0 0 0 0 0
+9 0 0 4.8974 0 0 0
+10 0 0 1.559 0 0 0
+11 0 0 4.4072 0 0 0
+12 -0.2801 0 -0.0678 0 -0.0122 0
+13 -0.2802 0 -0.0678 0 -0.0122 0
+14 -0.0228 0 0.028 0 -0.1863 0
+15 -0.1432 0 0.0617 0 -0.1083 0
+16 0 0 0.0316 0 -0.1681 0
+17 0 0 0 0 0 0
+18 0 0 0.0316 0 -0.1681 0
+19 0 0 0.0514 0 -0.143 0
+20 0 0 1.559 0 0 0
+21 0 0 4.4072 0 0 0
+22 -0.2801 0 -0.0678 0 -0.0122 0
+23 -0.2802 0 -0.0678 0 -0.0122 0
+24 -0.0228 0 0.028 0 -0.1863 0
+25 0 0 0 0 0 0
+26 -0.1432 0 0.0617 0 -0.1083 0
+27 0 0 0.0316 0 -0.1681 0
+28 0 0 0 0 0 0
+29 0 0 0.0316 0 -0.1681 0
+30 0 0 0.0514 0 -0.143 0
+31 -0.0228 0 0.028 0 -0.1863 0
+32 -0.1432 0 0.0617 0 -0.1083 0
+33 0 0 0.0316 0 -0.1681 0
+34 0 0 0 0 0 0
+35 0 0 0.0316 0 -0.1681 0
+36 0 0 0.0514 0 -0.143 0
+
+AngleAngleTorsion Coeffs
+
+1 4.4444 117.94 120.05
+2 -4.8141 118.9 117.94
+3 -14.4097 118.9 120.05
+4 0 118.9 118.9
+5 0.3598 117.94 117.94
+6 0 120.05 111
+7 0 120.05 108.4
+8 0 108.4 124.88
+9 -7.0058 124.88 124.88
+10 4.4444 117.94 120.05
+11 -14.4097 118.9 120.05
+12 -5.8888 120.05 111
+13 0 120.05 108.4
+14 0 108.4 110.77
+15 -12.564 110.77 110.77
+16 -16.164 112.67 110.77
+17 0 108.4 112.67
+18 -16.164 110.77 112.67
+19 -22.045 112.67 112.67
+20 4.4444 117.94 120.05
+21 -14.4097 118.9 120.05
+22 -5.8888 120.05 111
+23 0 120.05 108.4
+24 0 108.4 110.77
+25 0 108.4 112.67
+26 -12.564 110.77 110.77
+27 -16.164 110.77 112.67
+28 0 112.67 108.4
+29 -16.164 112.67 110.77
+30 -22.045 112.67 112.67
+31 0 110.77 108.4
+32 -12.564 110.77 110.77
+33 -16.164 110.77 112.67
+34 0 112.67 108.4
+35 -16.164 112.67 110.77
+36 -22.045 112.67 112.67
+
+EndBondTorsion Coeffs
+
+1 0 -0.4879 0 0 -1.797 0 1.0982 1.501
+2 0 -6.8958 0 0 -0.4669 0 1.417 1.0982
+3 0 -0.6918 0 0 0.2421 0 1.417 1.501
+4 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417
+5 0 -0.689 0 0 -0.689 0 1.0982 1.0982
+6 0 0 0 0 0 0 1.417 1.0883
+7 0 0 0 0 0 0 1.417 1.34
+8 0 0 0 0 0 0 1.501 1.0883
+9 0.7129 0.5161 0 0.7129 0.5161 0 1.0883 1.0883
+10 0 -0.4879 0 0 -1.797 0 1.0982 1.501
+11 0 -0.6918 0 0 0.2421 0 1.417 1.501
+12 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101
+13 0 0 0 0 0 0 1.417 1.53
+14 0 0 0 0 0 0 1.501 1.101
+15 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+16 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+17 0 0 0 0 0 0 1.501 1.53
+18 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53
+19 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+20 0 -0.4879 0 0 -1.797 0 1.0982 1.501
+21 0 -0.6918 0 0 0.2421 0 1.417 1.501
+22 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101
+23 0 0 0 0 0 0 1.417 1.53
+24 0 0 0 0 0 0 1.501 1.101
+25 0 0 0 0 0 0 1.501 1.53
+26 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+27 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53
+28 0 0 0 0 0 0 1.53 1.501
+29 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+30 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+31 0 0 0 0 0 0 1.101 1.501
+32 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+33 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53
+34 0 0 0 0 0 0 1.53 1.501
+35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+36 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+
+MiddleBondTorsion Coeffs
+
+1 0 3.9421 0 1.417
+2 0 -1.1521 0 1.417
+3 0 9.1792 0 1.417
+4 27.5989 -2.312 0 1.417
+5 0 4.8228 0 1.417
+6 0 0 0 1.501
+7 0 0 0 1.501
+8 0 0 0 1.34
+9 0.8558 6.3911 0 1.34
+10 0 3.9421 0 1.417
+11 0 9.1792 0 1.417
+12 -5.5679 1.4083 0.301 1.501
+13 0 0 0 1.501
+14 0 0 0 1.53
+15 -14.261 -0.5322 -0.4864 1.53
+16 -14.879 -3.6581 -0.3138 1.53
+17 0 0 0 1.53
+18 -14.879 -3.6581 -0.3138 1.53
+19 -17.787 -7.1877 0 1.53
+20 0 3.9421 0 1.417
+21 0 9.1792 0 1.417
+22 -5.5679 1.4083 0.301 1.501
+23 0 0 0 1.501
+24 0 0 0 1.53
+25 0 0 0 1.53
+26 -14.261 -0.5322 -0.4864 1.53
+27 -14.879 -3.6581 -0.3138 1.53
+28 0 0 0 1.53
+29 -14.879 -3.6581 -0.3138 1.53
+30 -17.787 -7.1877 0 1.53
+31 0 0 0 1.53
+32 -14.261 -0.5322 -0.4864 1.53
+33 -14.879 -3.6581 -0.3138 1.53
+34 0 0 0 1.53
+35 -14.879 -3.6581 -0.3138 1.53
+36 -17.787 -7.1877 0 1.53
+
+BondBond13 Coeffs
+
+1 0.8743 1.0982 1.501
+2 -6.2741 1.417 1.0982
+3 2.5085 1.417 1.501
+4 53 1.417 1.417
+5 -1.7077 1.0982 1.0982
+6 0 1.417 1.0883
+7 0 1.417 1.34
+8 0 1.501 1.0883
+9 0 1.0883 1.0883
+10 0.8743 1.0982 1.501
+11 2.5085 1.417 1.501
+12 -3.4826 1.417 1.101
+13 0 1.417 1.53
+14 0 1.501 1.101
+15 0 1.101 1.101
+16 0 1.53 1.101
+17 0 1.501 1.53
+18 0 1.101 1.53
+19 0 1.53 1.53
+20 0.8743 1.0982 1.501
+21 2.5085 1.417 1.501
+22 -3.4826 1.417 1.101
+23 0 1.417 1.53
+24 0 1.501 1.101
+25 0 1.501 1.53
+26 0 1.101 1.101
+27 0 1.101 1.53
+28 0 1.53 1.501
+29 0 1.53 1.101
+30 0 1.53 1.53
+31 0 1.101 1.501
+32 0 1.101 1.101
+33 0 1.101 1.53
+34 0 1.53 1.501
+35 0 1.53 1.101
+36 0 1.53 1.53
+
+AngleTorsion Coeffs
+
+1 0 3.4601 0 0 -0.1242 0 117.94 120.05
+2 0 2.5014 0 0 2.7147 0 118.9 117.94
+3 0 3.8987 0 0 -4.4683 0 118.9 120.05
+4 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9
+5 0 2.4501 0 0 2.4501 0 117.94 117.94
+6 0 0 0 0 0 0 120.05 111
+7 0 0 0 0 0 0 120.05 108.4
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diff --git a/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
index 2c101ac77c..e81fedc34a 100644
--- a/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
+++ b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
@@ -22,7 +22,7 @@ improper_style class2
 read_data tiny_nylon.data
 
 variable runsteps equal 1000
-variable prob1 equal step/v_runsteps*2
+variable prob1 equal step/v_runsteps*2+0.1
 variable prob2 equal (step/v_runsteps)>0.5
 
 velocity all create 300.0 4928459 dist gaussian
diff --git a/examples/USER/sph/shock_tube/exact_solution.dat b/examples/USER/sph/shock_tube/exact_solution.dat
old mode 100755
new mode 100644
diff --git a/examples/USER/sph/shock_tube/shock2d.lmp b/examples/USER/sph/shock_tube/shock2d.lmp
old mode 100755
new mode 100644
diff --git a/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1 b/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1
index 64303827b5..a969bd5c0e 100644
--- a/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1
+++ b/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1
@@ -1,4 +1,4 @@
-# Chunk-averaged data for fix 5 and group file
+# Chunk-averaged data for fix 5 and group all
 # Timestep Number-of-chunks Total-count
 # Chunk Coord1 Ncount vx
 6000 20 800
diff --git a/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1 b/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1
index 463a549d5e..efa03b1192 100644
--- a/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1
+++ b/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1
@@ -1,4 +1,4 @@
-# Chunk-averaged data for fix 4 and group file
+# Chunk-averaged data for fix 4 and group all
 # Timestep Number-of-chunks Total-count
 # Chunk Coord1 Ncount vx
 10000 20 800
diff --git a/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1 b/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1
index 191496f0cd..06033fa883 100644
--- a/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1
+++ b/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1
@@ -1,4 +1,4 @@
-# Chunk-averaged data for fix 4 and group file
+# Chunk-averaged data for fix 4 and group all
 # Timestep Number-of-chunks Total-count
 # Chunk Coord1 Ncount vx
 10000 20 1020
diff --git a/examples/hBN-momolayer-5nm.data b/examples/hBN-momolayer-5nm.data
deleted file mode 100644
index 18ae541279..0000000000
--- a/examples/hBN-momolayer-5nm.data
+++ /dev/null
@@ -1,892 +0,0 @@
- Makeup graphene nanoribbon on hBN
-
-    880  atoms
-
-      2          atom types
-
-    0.000000000000000  46.152979739999999 xlo xhi
-    0.000000000000000  48.443364211584992 ylo yhi
-    0.000000000000000 100.000000000000000 zlo zhi
-
- Atoms
-
-         1    1     0.420        0.000000000000000        0.000000000000000        0.000000000000000
-         2    2    -0.420        0.698900000000000        1.210530287683010        0.000000000000000
-         3    1     0.420        2.096700000000000        1.210530287683010        0.000000000000000
-         4    2    -0.420        2.795600000000000        0.000000000000000        0.000000000000000
-         5    1     0.420        4.193400000000000        0.000000000000000        0.000000000000000
-         6    2    -0.420        4.892300000000000        1.210530287683010        0.000000000000000
-         7    1     0.420        6.290100000000000        1.210530287683010        0.000000000000000
-         8    2    -0.420        6.989000000000000        0.000000000000000        0.000000000000000
-         9    1     0.420        8.386799999999999        0.000000000000000        0.000000000000000
-        10    2    -0.420        9.085699999999999        1.210530287683010        0.000000000000000
-        11    1     0.420       10.483499999999999        1.210530287683010        0.000000000000000
-        12    2    -0.420       11.182399999999999        0.000000000000000        0.000000000000000
-        13    1     0.420       12.580200000000000        0.000000000000000        0.000000000000000
-        14    2    -0.420       13.279100000000000        1.210530287683010        0.000000000000000
-        15    1     0.420       14.676900000000000        1.210530287683010        0.000000000000000
-        16    2    -0.420       15.375800000000000        0.000000000000000        0.000000000000000
-        17    1     0.420       16.773599999999998        0.000000000000000        0.000000000000000
-        18    2    -0.420       17.472500000000000        1.210530287683010        0.000000000000000
-        19    1     0.420       18.870300000000000        1.210530287683010        0.000000000000000
-        20    2    -0.420       19.569199999999999        0.000000000000000        0.000000000000000
-        21    1     0.420       20.966999999999999        0.000000000000000        0.000000000000000
-        22    2    -0.420       21.665900000000001        1.210530287683010        0.000000000000000
-        23    1     0.420       23.063699999999997        1.210530287683010        0.000000000000000
-        24    2    -0.420       23.762599999999999        0.000000000000000        0.000000000000000
-        25    1     0.420       25.160399999999999        0.000000000000000        0.000000000000000
-        26    2    -0.420       25.859299999999998        1.210530287683010        0.000000000000000
-        27    1     0.420       27.257099999999998        1.210530287683010        0.000000000000000
-        28    2    -0.420       27.956000000000000        0.000000000000000        0.000000000000000
-        29    1     0.420       29.353800000000000        0.000000000000000        0.000000000000000
-        30    2    -0.420       30.052699999999998        1.210530287683010        0.000000000000000
-        31    1     0.420       31.450499999999998        1.210530287683010        0.000000000000000
-        32    2    -0.420       32.149400000000000        0.000000000000000        0.000000000000000
-        33    1     0.420       33.547199999999997        0.000000000000000        0.000000000000000
-        34    2    -0.420       34.246099999999998        1.210530287683010        0.000000000000000
-        35    1     0.420       35.643899999999995        1.210530287683010        0.000000000000000
-        36    2    -0.420       36.342799999999997        0.000000000000000        0.000000000000000
-        37    1     0.420       37.740600000000001        0.000000000000000        0.000000000000000
-        38    2    -0.420       38.439499999999995        1.210530287683010        0.000000000000000
-        39    1     0.420       39.837299999999999        1.210530287683010        0.000000000000000
-        40    2    -0.420       40.536200000000001        0.000000000000000        0.000000000000000
-        41    1     0.420       41.933999999999997        0.000000000000000        0.000000000000000
-        42    2    -0.420       42.632899999999999        1.210530287683010        0.000000000000000
-        43    1     0.420       44.030699999999996        1.210530287683010        0.000000000000000
-        44    2    -0.420       44.729599999999998        0.000000000000000        0.000000000000000
-        45    1     0.420        0.000000000000000        2.421060575366020        0.000000000000000
-        46    2    -0.420        0.698900000000000        3.631590863049030        0.000000000000000
-        47    1     0.420        2.096700000000000        3.631590863049030        0.000000000000000
-        48    2    -0.420        2.795600000000000        2.421060575366020        0.000000000000000
-        49    1     0.420        4.193400000000000        2.421060575366020        0.000000000000000
-        50    2    -0.420        4.892300000000000        3.631590863049030        0.000000000000000
-        51    1     0.420        6.290100000000000        3.631590863049030        0.000000000000000
-        52    2    -0.420        6.989000000000000        2.421060575366020        0.000000000000000
-        53    1     0.420        8.386799999999999        2.421060575366020        0.000000000000000
-        54    2    -0.420        9.085699999999999        3.631590863049030        0.000000000000000
-        55    1     0.420       10.483499999999999        3.631590863049030        0.000000000000000
-        56    2    -0.420       11.182399999999999        2.421060575366020        0.000000000000000
-        57    1     0.420       12.580200000000000        2.421060575366020        0.000000000000000
-        58    2    -0.420       13.279100000000000        3.631590863049030        0.000000000000000
-        59    1     0.420       14.676900000000000        3.631590863049030        0.000000000000000
-        60    2    -0.420       15.375800000000000        2.421060575366020        0.000000000000000
-        61    1     0.420       16.773599999999998        2.421060575366020        0.000000000000000
-        62    2    -0.420       17.472500000000000        3.631590863049030        0.000000000000000
-        63    1     0.420       18.870300000000000        3.631590863049030        0.000000000000000
-        64    2    -0.420       19.569199999999999        2.421060575366020        0.000000000000000
-        65    1     0.420       20.966999999999999        2.421060575366020        0.000000000000000
-        66    2    -0.420       21.665900000000001        3.631590863049030        0.000000000000000
-        67    1     0.420       23.063699999999997        3.631590863049030        0.000000000000000
-        68    2    -0.420       23.762599999999999        2.421060575366020        0.000000000000000
-        69    1     0.420       25.160399999999999        2.421060575366020        0.000000000000000
-        70    2    -0.420       25.859299999999998        3.631590863049030        0.000000000000000
-        71    1     0.420       27.257099999999998        3.631590863049030        0.000000000000000
-        72    2    -0.420       27.956000000000000        2.421060575366020        0.000000000000000
-        73    1     0.420       29.353800000000000        2.421060575366020        0.000000000000000
-        74    2    -0.420       30.052699999999998        3.631590863049030        0.000000000000000
-        75    1     0.420       31.450499999999998        3.631590863049030        0.000000000000000
-        76    2    -0.420       32.149400000000000        2.421060575366020        0.000000000000000
-        77    1     0.420       33.547199999999997        2.421060575366020        0.000000000000000
-        78    2    -0.420       34.246099999999998        3.631590863049030        0.000000000000000
-        79    1     0.420       35.643899999999995        3.631590863049030        0.000000000000000
-        80    2    -0.420       36.342799999999997        2.421060575366020        0.000000000000000
-        81    1     0.420       37.740600000000001        2.421060575366020        0.000000000000000
-        82    2    -0.420       38.439499999999995        3.631590863049030        0.000000000000000
-        83    1     0.420       39.837299999999999        3.631590863049030        0.000000000000000
-        84    2    -0.420       40.536200000000001        2.421060575366020        0.000000000000000
-        85    1     0.420       41.933999999999997        2.421060575366020        0.000000000000000
-        86    2    -0.420       42.632899999999999        3.631590863049030        0.000000000000000
-        87    1     0.420       44.030699999999996        3.631590863049030        0.000000000000000
-        88    2    -0.420       44.729599999999998        2.421060575366020        0.000000000000000
-        89    1     0.420        0.000000000000000        4.842121150732040        0.000000000000000
-        90    2    -0.420        0.698900000000000        6.052651438415050        0.000000000000000
-        91    1     0.420        2.096700000000000        6.052651438415050        0.000000000000000
-        92    2    -0.420        2.795600000000000        4.842121150732040        0.000000000000000
-        93    1     0.420        4.193400000000000        4.842121150732040        0.000000000000000
-        94    2    -0.420        4.892300000000000        6.052651438415050        0.000000000000000
-        95    1     0.420        6.290100000000000        6.052651438415050        0.000000000000000
-        96    2    -0.420        6.989000000000000        4.842121150732040        0.000000000000000
-        97    1     0.420        8.386799999999999        4.842121150732040        0.000000000000000
-        98    2    -0.420        9.085699999999999        6.052651438415050        0.000000000000000
-        99    1     0.420       10.483499999999999        6.052651438415050        0.000000000000000
-       100    2    -0.420       11.182399999999999        4.842121150732040        0.000000000000000
-       101    1     0.420       12.580200000000000        4.842121150732040        0.000000000000000
-       102    2    -0.420       13.279100000000000        6.052651438415050        0.000000000000000
-       103    1     0.420       14.676900000000000        6.052651438415050        0.000000000000000
-       104    2    -0.420       15.375800000000000        4.842121150732040        0.000000000000000
-       105    1     0.420       16.773599999999998        4.842121150732040        0.000000000000000
-       106    2    -0.420       17.472500000000000        6.052651438415050        0.000000000000000
-       107    1     0.420       18.870300000000000        6.052651438415050        0.000000000000000
-       108    2    -0.420       19.569199999999999        4.842121150732040        0.000000000000000
-       109    1     0.420       20.966999999999999        4.842121150732040        0.000000000000000
-       110    2    -0.420       21.665900000000001        6.052651438415050        0.000000000000000
-       111    1     0.420       23.063699999999997        6.052651438415050        0.000000000000000
-       112    2    -0.420       23.762599999999999        4.842121150732040        0.000000000000000
-       113    1     0.420       25.160399999999999        4.842121150732040        0.000000000000000
-       114    2    -0.420       25.859299999999998        6.052651438415050        0.000000000000000
-       115    1     0.420       27.257099999999998        6.052651438415050        0.000000000000000
-       116    2    -0.420       27.956000000000000        4.842121150732040        0.000000000000000
-       117    1     0.420       29.353800000000000        4.842121150732040        0.000000000000000
-       118    2    -0.420       30.052699999999998        6.052651438415050        0.000000000000000
-       119    1     0.420       31.450499999999998        6.052651438415050        0.000000000000000
-       120    2    -0.420       32.149400000000000        4.842121150732040        0.000000000000000
-       121    1     0.420       33.547199999999997        4.842121150732040        0.000000000000000
-       122    2    -0.420       34.246099999999998        6.052651438415050        0.000000000000000
-       123    1     0.420       35.643899999999995        6.052651438415050        0.000000000000000
-       124    2    -0.420       36.342799999999997        4.842121150732040        0.000000000000000
-       125    1     0.420       37.740600000000001        4.842121150732040        0.000000000000000
-       126    2    -0.420       38.439499999999995        6.052651438415050        0.000000000000000
-       127    1     0.420       39.837299999999999        6.052651438415050        0.000000000000000
-       128    2    -0.420       40.536200000000001        4.842121150732040        0.000000000000000
-       129    1     0.420       41.933999999999997        4.842121150732040        0.000000000000000
-       130    2    -0.420       42.632899999999999        6.052651438415050        0.000000000000000
-       131    1     0.420       44.030699999999996        6.052651438415050        0.000000000000000
-       132    2    -0.420       44.729599999999998        4.842121150732040        0.000000000000000
-       133    1     0.420        0.000000000000000        7.263181726098059        0.000000000000000
-       134    2    -0.420        0.698900000000000        8.473712013781070        0.000000000000000
-       135    1     0.420        2.096700000000000        8.473712013781070        0.000000000000000
-       136    2    -0.420        2.795600000000000        7.263181726098059        0.000000000000000
-       137    1     0.420        4.193400000000000        7.263181726098059        0.000000000000000
-       138    2    -0.420        4.892300000000000        8.473712013781070        0.000000000000000
-       139    1     0.420        6.290100000000000        8.473712013781070        0.000000000000000
-       140    2    -0.420        6.989000000000000        7.263181726098059        0.000000000000000
-       141    1     0.420        8.386799999999999        7.263181726098059        0.000000000000000
-       142    2    -0.420        9.085699999999999        8.473712013781070        0.000000000000000
-       143    1     0.420       10.483499999999999        8.473712013781070        0.000000000000000
-       144    2    -0.420       11.182399999999999        7.263181726098059        0.000000000000000
-       145    1     0.420       12.580200000000000        7.263181726098059        0.000000000000000
-       146    2    -0.420       13.279100000000000        8.473712013781070        0.000000000000000
-       147    1     0.420       14.676900000000000        8.473712013781070        0.000000000000000
-       148    2    -0.420       15.375800000000000        7.263181726098059        0.000000000000000
-       149    1     0.420       16.773599999999998        7.263181726098059        0.000000000000000
-       150    2    -0.420       17.472500000000000        8.473712013781070        0.000000000000000
-       151    1     0.420       18.870300000000000        8.473712013781070        0.000000000000000
-       152    2    -0.420       19.569199999999999        7.263181726098059        0.000000000000000
-       153    1     0.420       20.966999999999999        7.263181726098059        0.000000000000000
-       154    2    -0.420       21.665900000000001        8.473712013781070        0.000000000000000
-       155    1     0.420       23.063699999999997        8.473712013781070        0.000000000000000
-       156    2    -0.420       23.762599999999999        7.263181726098059        0.000000000000000
-       157    1     0.420       25.160399999999999        7.263181726098059        0.000000000000000
-       158    2    -0.420       25.859299999999998        8.473712013781070        0.000000000000000
-       159    1     0.420       27.257099999999998        8.473712013781070        0.000000000000000
-       160    2    -0.420       27.956000000000000        7.263181726098059        0.000000000000000
-       161    1     0.420       29.353800000000000        7.263181726098059        0.000000000000000
-       162    2    -0.420       30.052699999999998        8.473712013781070        0.000000000000000
-       163    1     0.420       31.450499999999998        8.473712013781070        0.000000000000000
-       164    2    -0.420       32.149400000000000        7.263181726098059        0.000000000000000
-       165    1     0.420       33.547199999999997        7.263181726098059        0.000000000000000
-       166    2    -0.420       34.246099999999998        8.473712013781070        0.000000000000000
-       167    1     0.420       35.643899999999995        8.473712013781070        0.000000000000000
-       168    2    -0.420       36.342799999999997        7.263181726098059        0.000000000000000
-       169    1     0.420       37.740600000000001        7.263181726098059        0.000000000000000
-       170    2    -0.420       38.439499999999995        8.473712013781070        0.000000000000000
-       171    1     0.420       39.837299999999999        8.473712013781070        0.000000000000000
-       172    2    -0.420       40.536200000000001        7.263181726098059        0.000000000000000
-       173    1     0.420       41.933999999999997        7.263181726098059        0.000000000000000
-       174    2    -0.420       42.632899999999999        8.473712013781070        0.000000000000000
-       175    1     0.420       44.030699999999996        8.473712013781070        0.000000000000000
-       176    2    -0.420       44.729599999999998        7.263181726098059        0.000000000000000
-       177    1     0.420        0.000000000000000        9.684242301464080        0.000000000000000
-       178    2    -0.420        0.698900000000000       10.894772589147090        0.000000000000000
-       179    1     0.420        2.096700000000000       10.894772589147090        0.000000000000000
-       180    2    -0.420        2.795600000000000        9.684242301464080        0.000000000000000
-       181    1     0.420        4.193400000000000        9.684242301464080        0.000000000000000
-       182    2    -0.420        4.892300000000000       10.894772589147090        0.000000000000000
-       183    1     0.420        6.290100000000000       10.894772589147090        0.000000000000000
-       184    2    -0.420        6.989000000000000        9.684242301464080        0.000000000000000
-       185    1     0.420        8.386799999999999        9.684242301464080        0.000000000000000
-       186    2    -0.420        9.085699999999999       10.894772589147090        0.000000000000000
-       187    1     0.420       10.483499999999999       10.894772589147090        0.000000000000000
-       188    2    -0.420       11.182399999999999        9.684242301464080        0.000000000000000
-       189    1     0.420       12.580200000000000        9.684242301464080        0.000000000000000
-       190    2    -0.420       13.279100000000000       10.894772589147090        0.000000000000000
-       191    1     0.420       14.676900000000000       10.894772589147090        0.000000000000000
-       192    2    -0.420       15.375800000000000        9.684242301464080        0.000000000000000
-       193    1     0.420       16.773599999999998        9.684242301464080        0.000000000000000
-       194    2    -0.420       17.472500000000000       10.894772589147090        0.000000000000000
-       195    1     0.420       18.870300000000000       10.894772589147090        0.000000000000000
-       196    2    -0.420       19.569199999999999        9.684242301464080        0.000000000000000
-       197    1     0.420       20.966999999999999        9.684242301464080        0.000000000000000
-       198    2    -0.420       21.665900000000001       10.894772589147090        0.000000000000000
-       199    1     0.420       23.063699999999997       10.894772589147090        0.000000000000000
-       200    2    -0.420       23.762599999999999        9.684242301464080        0.000000000000000
-       201    1     0.420       25.160399999999999        9.684242301464080        0.000000000000000
-       202    2    -0.420       25.859299999999998       10.894772589147090        0.000000000000000
-       203    1     0.420       27.257099999999998       10.894772589147090        0.000000000000000
-       204    2    -0.420       27.956000000000000        9.684242301464080        0.000000000000000
-       205    1     0.420       29.353800000000000        9.684242301464080        0.000000000000000
-       206    2    -0.420       30.052699999999998       10.894772589147090        0.000000000000000
-       207    1     0.420       31.450499999999998       10.894772589147090        0.000000000000000
-       208    2    -0.420       32.149400000000000        9.684242301464080        0.000000000000000
-       209    1     0.420       33.547199999999997        9.684242301464080        0.000000000000000
-       210    2    -0.420       34.246099999999998       10.894772589147090        0.000000000000000
-       211    1     0.420       35.643899999999995       10.894772589147090        0.000000000000000
-       212    2    -0.420       36.342799999999997        9.684242301464080        0.000000000000000
-       213    1     0.420       37.740600000000001        9.684242301464080        0.000000000000000
-       214    2    -0.420       38.439499999999995       10.894772589147090        0.000000000000000
-       215    1     0.420       39.837299999999999       10.894772589147090        0.000000000000000
-       216    2    -0.420       40.536200000000001        9.684242301464080        0.000000000000000
-       217    1     0.420       41.933999999999997        9.684242301464080        0.000000000000000
-       218    2    -0.420       42.632899999999999       10.894772589147090        0.000000000000000
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-       715    1     0.420       10.483499999999999       39.947499493539325        0.000000000000000
-       716    2    -0.420       11.182399999999999       38.736969205856319        0.000000000000000
-       717    1     0.420       12.580200000000000       38.736969205856319        0.000000000000000
-       718    2    -0.420       13.279100000000000       39.947499493539325        0.000000000000000
-       719    1     0.420       14.676900000000000       39.947499493539325        0.000000000000000
-       720    2    -0.420       15.375800000000000       38.736969205856319        0.000000000000000
-       721    1     0.420       16.773599999999998       38.736969205856319        0.000000000000000
-       722    2    -0.420       17.472500000000000       39.947499493539325        0.000000000000000
-       723    1     0.420       18.870300000000000       39.947499493539325        0.000000000000000
-       724    2    -0.420       19.569199999999999       38.736969205856319        0.000000000000000
-       725    1     0.420       20.966999999999999       38.736969205856319        0.000000000000000
-       726    2    -0.420       21.665900000000001       39.947499493539325        0.000000000000000
-       727    1     0.420       23.063699999999997       39.947499493539325        0.000000000000000
-       728    2    -0.420       23.762599999999999       38.736969205856319        0.000000000000000
-       729    1     0.420       25.160399999999999       38.736969205856319        0.000000000000000
-       730    2    -0.420       25.859299999999998       39.947499493539325        0.000000000000000
-       731    1     0.420       27.257099999999998       39.947499493539325        0.000000000000000
-       732    2    -0.420       27.956000000000000       38.736969205856319        0.000000000000000
-       733    1     0.420       29.353800000000000       38.736969205856319        0.000000000000000
-       734    2    -0.420       30.052699999999998       39.947499493539325        0.000000000000000
-       735    1     0.420       31.450499999999998       39.947499493539325        0.000000000000000
-       736    2    -0.420       32.149400000000000       38.736969205856319        0.000000000000000
-       737    1     0.420       33.547199999999997       38.736969205856319        0.000000000000000
-       738    2    -0.420       34.246099999999998       39.947499493539325        0.000000000000000
-       739    1     0.420       35.643899999999995       39.947499493539325        0.000000000000000
-       740    2    -0.420       36.342799999999997       38.736969205856319        0.000000000000000
-       741    1     0.420       37.740600000000001       38.736969205856319        0.000000000000000
-       742    2    -0.420       38.439499999999995       39.947499493539325        0.000000000000000
-       743    1     0.420       39.837299999999999       39.947499493539325        0.000000000000000
-       744    2    -0.420       40.536200000000001       38.736969205856319        0.000000000000000
-       745    1     0.420       41.933999999999997       38.736969205856319        0.000000000000000
-       746    2    -0.420       42.632899999999999       39.947499493539325        0.000000000000000
-       747    1     0.420       44.030699999999996       39.947499493539325        0.000000000000000
-       748    2    -0.420       44.729599999999998       38.736969205856319        0.000000000000000
-       749    1     0.420        0.000000000000000       41.158029781222339        0.000000000000000
-       750    2    -0.420        0.698900000000000       42.368560068905346        0.000000000000000
-       751    1     0.420        2.096700000000000       42.368560068905346        0.000000000000000
-       752    2    -0.420        2.795600000000000       41.158029781222339        0.000000000000000
-       753    1     0.420        4.193400000000000       41.158029781222339        0.000000000000000
-       754    2    -0.420        4.892300000000000       42.368560068905346        0.000000000000000
-       755    1     0.420        6.290100000000000       42.368560068905346        0.000000000000000
-       756    2    -0.420        6.989000000000000       41.158029781222339        0.000000000000000
-       757    1     0.420        8.386799999999999       41.158029781222339        0.000000000000000
-       758    2    -0.420        9.085699999999999       42.368560068905346        0.000000000000000
-       759    1     0.420       10.483499999999999       42.368560068905346        0.000000000000000
-       760    2    -0.420       11.182399999999999       41.158029781222339        0.000000000000000
-       761    1     0.420       12.580200000000000       41.158029781222339        0.000000000000000
-       762    2    -0.420       13.279100000000000       42.368560068905346        0.000000000000000
-       763    1     0.420       14.676900000000000       42.368560068905346        0.000000000000000
-       764    2    -0.420       15.375800000000000       41.158029781222339        0.000000000000000
-       765    1     0.420       16.773599999999998       41.158029781222339        0.000000000000000
-       766    2    -0.420       17.472500000000000       42.368560068905346        0.000000000000000
-       767    1     0.420       18.870300000000000       42.368560068905346        0.000000000000000
-       768    2    -0.420       19.569199999999999       41.158029781222339        0.000000000000000
-       769    1     0.420       20.966999999999999       41.158029781222339        0.000000000000000
-       770    2    -0.420       21.665900000000001       42.368560068905346        0.000000000000000
-       771    1     0.420       23.063699999999997       42.368560068905346        0.000000000000000
-       772    2    -0.420       23.762599999999999       41.158029781222339        0.000000000000000
-       773    1     0.420       25.160399999999999       41.158029781222339        0.000000000000000
-       774    2    -0.420       25.859299999999998       42.368560068905346        0.000000000000000
-       775    1     0.420       27.257099999999998       42.368560068905346        0.000000000000000
-       776    2    -0.420       27.956000000000000       41.158029781222339        0.000000000000000
-       777    1     0.420       29.353800000000000       41.158029781222339        0.000000000000000
-       778    2    -0.420       30.052699999999998       42.368560068905346        0.000000000000000
-       779    1     0.420       31.450499999999998       42.368560068905346        0.000000000000000
-       780    2    -0.420       32.149400000000000       41.158029781222339        0.000000000000000
-       781    1     0.420       33.547199999999997       41.158029781222339        0.000000000000000
-       782    2    -0.420       34.246099999999998       42.368560068905346        0.000000000000000
-       783    1     0.420       35.643899999999995       42.368560068905346        0.000000000000000
-       784    2    -0.420       36.342799999999997       41.158029781222339        0.000000000000000
-       785    1     0.420       37.740600000000001       41.158029781222339        0.000000000000000
-       786    2    -0.420       38.439499999999995       42.368560068905346        0.000000000000000
-       787    1     0.420       39.837299999999999       42.368560068905346        0.000000000000000
-       788    2    -0.420       40.536200000000001       41.158029781222339        0.000000000000000
-       789    1     0.420       41.933999999999997       41.158029781222339        0.000000000000000
-       790    2    -0.420       42.632899999999999       42.368560068905346        0.000000000000000
-       791    1     0.420       44.030699999999996       42.368560068905346        0.000000000000000
-       792    2    -0.420       44.729599999999998       41.158029781222339        0.000000000000000
-       793    1     0.420        0.000000000000000       43.579090356588360        0.000000000000000
-       794    2    -0.420        0.698900000000000       44.789620644271366        0.000000000000000
-       795    1     0.420        2.096700000000000       44.789620644271366        0.000000000000000
-       796    2    -0.420        2.795600000000000       43.579090356588360        0.000000000000000
-       797    1     0.420        4.193400000000000       43.579090356588360        0.000000000000000
-       798    2    -0.420        4.892300000000000       44.789620644271366        0.000000000000000
-       799    1     0.420        6.290100000000000       44.789620644271366        0.000000000000000
-       800    2    -0.420        6.989000000000000       43.579090356588360        0.000000000000000
-       801    1     0.420        8.386799999999999       43.579090356588360        0.000000000000000
-       802    2    -0.420        9.085699999999999       44.789620644271366        0.000000000000000
-       803    1     0.420       10.483499999999999       44.789620644271366        0.000000000000000
-       804    2    -0.420       11.182399999999999       43.579090356588360        0.000000000000000
-       805    1     0.420       12.580200000000000       43.579090356588360        0.000000000000000
-       806    2    -0.420       13.279100000000000       44.789620644271366        0.000000000000000
-       807    1     0.420       14.676900000000000       44.789620644271366        0.000000000000000
-       808    2    -0.420       15.375800000000000       43.579090356588360        0.000000000000000
-       809    1     0.420       16.773599999999998       43.579090356588360        0.000000000000000
-       810    2    -0.420       17.472500000000000       44.789620644271366        0.000000000000000
-       811    1     0.420       18.870300000000000       44.789620644271366        0.000000000000000
-       812    2    -0.420       19.569199999999999       43.579090356588360        0.000000000000000
-       813    1     0.420       20.966999999999999       43.579090356588360        0.000000000000000
-       814    2    -0.420       21.665900000000001       44.789620644271366        0.000000000000000
-       815    1     0.420       23.063699999999997       44.789620644271366        0.000000000000000
-       816    2    -0.420       23.762599999999999       43.579090356588360        0.000000000000000
-       817    1     0.420       25.160399999999999       43.579090356588360        0.000000000000000
-       818    2    -0.420       25.859299999999998       44.789620644271366        0.000000000000000
-       819    1     0.420       27.257099999999998       44.789620644271366        0.000000000000000
-       820    2    -0.420       27.956000000000000       43.579090356588360        0.000000000000000
-       821    1     0.420       29.353800000000000       43.579090356588360        0.000000000000000
-       822    2    -0.420       30.052699999999998       44.789620644271366        0.000000000000000
-       823    1     0.420       31.450499999999998       44.789620644271366        0.000000000000000
-       824    2    -0.420       32.149400000000000       43.579090356588360        0.000000000000000
-       825    1     0.420       33.547199999999997       43.579090356588360        0.000000000000000
-       826    2    -0.420       34.246099999999998       44.789620644271366        0.000000000000000
-       827    1     0.420       35.643899999999995       44.789620644271366        0.000000000000000
-       828    2    -0.420       36.342799999999997       43.579090356588360        0.000000000000000
-       829    1     0.420       37.740600000000001       43.579090356588360        0.000000000000000
-       830    2    -0.420       38.439499999999995       44.789620644271366        0.000000000000000
-       831    1     0.420       39.837299999999999       44.789620644271366        0.000000000000000
-       832    2    -0.420       40.536200000000001       43.579090356588360        0.000000000000000
-       833    1     0.420       41.933999999999997       43.579090356588360        0.000000000000000
-       834    2    -0.420       42.632899999999999       44.789620644271366        0.000000000000000
-       835    1     0.420       44.030699999999996       44.789620644271366        0.000000000000000
-       836    2    -0.420       44.729599999999998       43.579090356588360        0.000000000000000
-       837    1     0.420        0.000000000000000       46.000150931954380        0.000000000000000
-       838    2    -0.420        0.698900000000000       47.210681219637387        0.000000000000000
-       839    1     0.420        2.096700000000000       47.210681219637387        0.000000000000000
-       840    2    -0.420        2.795600000000000       46.000150931954380        0.000000000000000
-       841    1     0.420        4.193400000000000       46.000150931954380        0.000000000000000
-       842    2    -0.420        4.892300000000000       47.210681219637387        0.000000000000000
-       843    1     0.420        6.290100000000000       47.210681219637387        0.000000000000000
-       844    2    -0.420        6.989000000000000       46.000150931954380        0.000000000000000
-       845    1     0.420        8.386799999999999       46.000150931954380        0.000000000000000
-       846    2    -0.420        9.085699999999999       47.210681219637387        0.000000000000000
-       847    1     0.420       10.483499999999999       47.210681219637387        0.000000000000000
-       848    2    -0.420       11.182399999999999       46.000150931954380        0.000000000000000
-       849    1     0.420       12.580200000000000       46.000150931954380        0.000000000000000
-       850    2    -0.420       13.279100000000000       47.210681219637387        0.000000000000000
-       851    1     0.420       14.676900000000000       47.210681219637387        0.000000000000000
-       852    2    -0.420       15.375800000000000       46.000150931954380        0.000000000000000
-       853    1     0.420       16.773599999999998       46.000150931954380        0.000000000000000
-       854    2    -0.420       17.472500000000000       47.210681219637387        0.000000000000000
-       855    1     0.420       18.870300000000000       47.210681219637387        0.000000000000000
-       856    2    -0.420       19.569199999999999       46.000150931954380        0.000000000000000
-       857    1     0.420       20.966999999999999       46.000150931954380        0.000000000000000
-       858    2    -0.420       21.665900000000001       47.210681219637387        0.000000000000000
-       859    1     0.420       23.063699999999997       47.210681219637387        0.000000000000000
-       860    2    -0.420       23.762599999999999       46.000150931954380        0.000000000000000
-       861    1     0.420       25.160399999999999       46.000150931954380        0.000000000000000
-       862    2    -0.420       25.859299999999998       47.210681219637387        0.000000000000000
-       863    1     0.420       27.257099999999998       47.210681219637387        0.000000000000000
-       864    2    -0.420       27.956000000000000       46.000150931954380        0.000000000000000
-       865    1     0.420       29.353800000000000       46.000150931954380        0.000000000000000
-       866    2    -0.420       30.052699999999998       47.210681219637387        0.000000000000000
-       867    1     0.420       31.450499999999998       47.210681219637387        0.000000000000000
-       868    2    -0.420       32.149400000000000       46.000150931954380        0.000000000000000
-       869    1     0.420       33.547199999999997       46.000150931954380        0.000000000000000
-       870    2    -0.420       34.246099999999998       47.210681219637387        0.000000000000000
-       871    1     0.420       35.643899999999995       47.210681219637387        0.000000000000000
-       872    2    -0.420       36.342799999999997       46.000150931954380        0.000000000000000
-       873    1     0.420       37.740600000000001       46.000150931954380        0.000000000000000
-       874    2    -0.420       38.439499999999995       47.210681219637387        0.000000000000000
-       875    1     0.420       39.837299999999999       47.210681219637387        0.000000000000000
-       876    2    -0.420       40.536200000000001       46.000150931954380        0.000000000000000
-       877    1     0.420       41.933999999999997       46.000150931954380        0.000000000000000
-       878    2    -0.420       42.632899999999999       47.210681219637387        0.000000000000000
-       879    1     0.420       44.030699999999996       47.210681219637387        0.000000000000000
-       880    2    -0.420       44.729599999999998       46.000150931954380        0.000000000000000
diff --git a/examples/hugoniostat/in.hugoniostat b/examples/hugoniostat/in.hugoniostat
index 571f92b59e..8a36212f53 100644
--- a/examples/hugoniostat/in.hugoniostat
+++ b/examples/hugoniostat/in.hugoniostat
@@ -1,16 +1,16 @@
 # This script reproduces stress trajectories from Fig. 1 in
 # Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
 #
-# Three thermostatting scenarios are visited: undamped (nodrag), 
+# Three thermostatting scenarios are visited: undamped (nodrag),
 # damped (drag) and Nose-Hoover chain (nhchains).
 #
 # The axial and shear stress trajectories are printed to the
 # file "stress_vs_t.dat". For the damped case, the original figure
 # seems to be a plot of 2*tau, rather than tau.
 #
-# The script also demonstrates how to 
+# The script also demonstrates how to
 # orient a crystal along <110>,
-# and how to use the lj/cubic pair style. 
+# and how to use the lj/cubic pair style.
 
 units           lj
 boundary        p p p
@@ -39,7 +39,7 @@ pair_coeff * * 1.0 0.8908987
 fix             3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
 
 thermo          100
-thermo_style    custom step temp pe etotal pxx pyy pzz lx ly lz 
+thermo_style    custom step temp pe etotal pxx pyy pzz lx ly lz
 
 min_modify      line quadratic
 minimize        0.0 1.0e-6 10000 100000
@@ -61,16 +61,12 @@ reset_timestep 0
 
 # Pzz = 40.0, drag/damping term off
 
-fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0 
+fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
 
 # Specify reference state from paper, times 1000 atoms
 
 fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
 
-# Add fix energy to output etotal
- 
-fix_modify myhug energy yes 
-
 # Define output
 
 variable dele  equal f_myhug[1] # energy delta [temperature]
@@ -81,7 +77,7 @@ variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
 variable time equal dt*step
 
 thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
 
 fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
 
@@ -109,16 +105,12 @@ reset_timestep 0
 
 # Pzz = 40.0, drag/damping term on
 
-fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0 
+fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
 
 # Specify reference state from paper, times 1000 atoms
 
 fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
 
-# Add fix energy to output etotal
- 
-fix_modify myhug energy yes 
-
 # Define output
 
 variable dele  equal f_myhug[1] # energy delta [temperature]
@@ -129,7 +121,7 @@ variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
 variable time equal dt*step
 
 thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
 
 fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
 
@@ -153,10 +145,6 @@ fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0
 
 fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
 
-# Add fix energy to output etotal
- 
-fix_modify myhug energy yes 
-
 # Define output
 
 variable dele  equal f_myhug[1] # energy delta [temperature]
@@ -167,7 +155,7 @@ variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
 variable time equal dt*step
 
 thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
 
 fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
 
diff --git a/examples/hugoniostat/log.08Feb21.hugoniostat.g++.1 b/examples/hugoniostat/log.08Feb21.hugoniostat.g++.1
new file mode 100644
index 0000000000..5641c14048
--- /dev/null
+++ b/examples/hugoniostat/log.08Feb21.hugoniostat.g++.1
@@ -0,0 +1,399 @@
+LAMMPS (24 Dec 2020)
+  using 1 OpenMP thread(s) per MPI task
+# This script reproduces stress trajectories from Fig. 1 in
+# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
+#
+# Three thermostatting scenarios are visited: undamped (nodrag),
+# damped (drag) and Nose-Hoover chain (nhchains).
+#
+# The axial and shear stress trajectories are printed to the
+# file "stress_vs_t.dat". For the damped case, the original figure
+# seems to be a plot of 2*tau, rather than tau.
+#
+# The script also demonstrates how to
+# orient a crystal along <110>,
+# and how to use the lj/cubic pair style.
+
+units           lj
+boundary        p p p
+
+atom_style      atomic
+
+# Set up FCC lattice with z axis along <110>
+
+lattice                fcc 1.4142136                        orient x 0 0 1                        orient y 1 -1 0                        orient z 1 1 0
+Lattice spacing in x,y,z = 1.4142135 2.0000000 2.0000000
+
+region         mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
+create_box     1 mycell
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.0710677 9.9999999 9.9999999)
+  1 by 1 by 1 MPI processor grid
+mass           * 1.0
+create_atoms   1 box
+Created 1000 atoms
+  create_atoms CPU = 0.001 seconds
+
+# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
+
+pair_style lj/cubic
+pair_coeff * * 1.0 0.8908987
+
+# Relax box dimensions
+
+fix             3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
+
+thermo          100
+thermo_style    custom step temp pe etotal pxx pyy pzz lx ly lz
+
+min_modify      line quadratic
+minimize        0.0 1.0e-6 10000 100000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8475372
+  ghost atom cutoff = 1.8475372
+  binsize = 0.92376862, bins = 8 11 11
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes
+Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 
+       0            0   -6.2937536   -6.2937536   -2.7722424   -2.7722424   -2.7722424    7.0710677    9.9999999    9.9999999 
+     100            0   -6.3319014   -6.3319014  -0.75971257  -0.75971257  -0.75971257    7.0003571    9.8999999    9.8999999 
+     134            0   -6.3344253   -6.3344253 -4.3330648e-13 -4.7530261e-13 -4.7130069e-13    6.9780267    9.8684199    9.8684199 
+Loop time of 0.200013 on 1 procs for 134 steps with 1000 atoms
+
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = force tolerance
+  Energy initial, next-to-last, final = 
+     -6.29375358358557  -6.33442531515503  -6.33442531515503
+  Force two-norm initial, final = 3395.2895 5.5740327e-10
+  Force max component initial, final = 1960.2713 3.2730334e-10
+  Final line search alpha, max atom move = 1.0000000 3.2730334e-10
+  Iterations, force evaluations = 134 137
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.14357    | 0.14357    | 0.14357    |   0.0 | 71.78
+Neigh   | 0.0017562  | 0.0017562  | 0.0017562  |   0.0 |  0.88
+Comm    | 0.0049057  | 0.0049057  | 0.0049057  |   0.0 |  2.45
+Output  | 5.126e-05  | 5.126e-05  | 5.126e-05  |   0.0 |  0.03
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.04973    |            |       | 24.86
+
+Nlocal:        1000.00 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1724.00 ave        1724 max        1724 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        21000.0 ave       21000 max       21000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 21000
+Ave neighs/atom = 21.000000
+Neighbor list builds = 1
+Dangerous builds = 0
+
+# Define initial velocity
+
+velocity        all create 0.01 87287 mom yes rot yes dist gaussian
+write_restart restart.equil
+System init for write_restart ...
+
+# Start Run #1
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.046520549 0.065789991 0.065789991) to (7.0245472 9.9342099 9.9342099)
+  1 by 1 by 1 MPI processor grid
+  restoring pair style lj/cubic from restart
+  1000 atoms
+  read_restart CPU = 0.001 seconds
+
+neighbor        0.2 bin
+neigh_modify    every 1 delay 0 check yes
+timestep        0.001
+reset_timestep 0
+
+# Pzz = 40.0, drag/damping term off
+
+fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
+
+# Specify reference state from paper, times 1000 atoms
+
+fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
+
+# Define output
+
+variable dele  equal f_myhug[1] # energy delta [temperature]
+variable us    equal f_myhug[2] # shock velocity [distance/time]
+variable up    equal f_myhug[3] # particle velocity [distance/time]
+variable pzz   equal pzz  # axial stress
+variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
+variable time equal dt*step
+
+thermo          1000
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
+
+fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
+
+#dump           id all atom 500 dump.hugoniostat
+
+#dump           2 all image 500 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 5
+
+#dump           3 all movie 500 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 5
+
+run             10000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.7475372
+  ghost atom cutoff = 1.7475372
+  binsize = 0.87376862, bins = 8 12 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.124 | 3.124 Mbytes
+Step Temp KinEng E_pair Econserve Pzz v_tau Lz f_myhug v_dele v_us v_up 
+       0         0.01     0.014985   -6.3344253   -6.3194403  0.014381062 -0.00023971829    9.8684199            0 -0.004855267    2.3814248 0.0041108563 
+    1000 0.0093381492  0.013993217   -2.1704431   -4183.8284    129.15284    58.544409    8.3142517   -4.1816719   0.93744212    23.519052    3.7381985 
+    2000   0.24794859   0.37155095   -5.8915826   -528.38691    8.3849811    1.3744297    9.5938806  -0.52286688  -0.24350394    13.910493   0.41033425 
+    3000    0.3892042    0.5832225   -3.7686896   -3442.3257    72.742382    28.486576    8.6238082   -3.4391402 0.0038227739    19.697354    2.5139569 
+    4000   0.67010303    1.0041494   -4.2080956   -2935.8105    35.596234    3.9346859    8.7508489   -2.9326065  -0.58038927    14.529876    1.6677093 
+    5000   0.41845028   0.62704774   -4.8392822   -1894.6664    30.624319    4.6370699    8.7827304   -1.8904542  -0.31998377    13.670423    1.5249748 
+    6000   0.22409652   0.33580864   -3.7653422   -2666.4156    50.804071     7.220865      8.25496   -2.6629861 -0.017448126     14.48017    2.3883779 
+    7000  0.094832866   0.14210705   -4.5432169   -2337.0271    35.853414    3.4750842    8.4475655    -2.332626 -0.052659776     12.95347    1.8841809 
+    8000  0.043338745   0.06494311   -4.6249403   -1687.4892    39.679004    6.7256868    8.4321684   -1.6829292  0.070571417    13.554654    1.9927395 
+    9000  0.018233343  0.027322664    -4.425909   -1916.4941    41.680023    5.9079935    8.3470382   -1.9120955  0.090887676    13.502397    2.1013348 
+   10000 0.0082616415   0.01238007   -4.6221264   -1723.6542    39.842157    6.5678795      8.41093   -1.7190444  0.099616538    13.484322    2.0113699 
+Loop time of 15.2001 on 1 procs for 10000 steps with 1000 atoms
+
+Performance: 56841.813 tau/day, 657.891 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 11.69      | 11.69      | 11.69      |   0.0 | 76.91
+Neigh   | 0.34087    | 0.34087    | 0.34087    |   0.0 |  2.24
+Comm    | 0.41211    | 0.41211    | 0.41211    |   0.0 |  2.71
+Output  | 0.001153   | 0.001153   | 0.001153   |   0.0 |  0.01
+Modify  | 2.6404     | 2.6404     | 2.6404     |   0.0 | 17.37
+Other   |            | 0.1158     |            |       |  0.76
+
+Nlocal:        1000.00 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1886.00 ave        1886 max        1886 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        20874.0 ave       20874 max       20874 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 20874
+Ave neighs/atom = 20.874000
+Neighbor list builds = 188
+Dangerous builds = 0
+
+# Start Run #2
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.046520549 0.065789991 0.065789991) to (7.0245472 9.9342099 9.9342099)
+  1 by 1 by 1 MPI processor grid
+  restoring pair style lj/cubic from restart
+  1000 atoms
+  read_restart CPU = 0.001 seconds
+
+neighbor        0.2 bin
+neigh_modify    every 1 delay 0 check yes
+timestep        0.001
+reset_timestep 0
+
+# Pzz = 40.0, drag/damping term on
+
+fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
+
+# Specify reference state from paper, times 1000 atoms
+
+fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
+
+# Define output
+
+variable dele  equal f_myhug[1] # energy delta [temperature]
+variable us    equal f_myhug[2] # shock velocity [distance/time]
+variable up    equal f_myhug[3] # particle velocity [distance/time]
+variable pzz   equal pzz  # axial stress
+variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
+variable time equal dt*step
+
+thermo          1000
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
+
+fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
+
+run             10000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.7475372
+  ghost atom cutoff = 1.7475372
+  binsize = 0.87376862, bins = 8 12 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.124 | 3.124 Mbytes
+Step Temp KinEng E_pair Econserve Pzz v_tau Lz f_myhug v_dele v_us v_up 
+       0         0.01     0.014985   -6.3344253   -6.3194403  0.014381062 -0.00023971829    9.8684199            0 -0.004855267    2.3814248 0.0041108563 
+    1000 0.0062572988 0.0093765623    -5.989087   -1670.9191    18.918118    7.5844401    9.2338165   -1.6649394  0.023419337    13.976997   0.92138738 
+    2000 0.0068451081  0.010257394    -5.456581     -2537.81    37.064253    15.537266    8.9496405   -2.5323637   0.10230605    16.325406    1.5455016 
+    3000 0.0073276099  0.010980423   -5.3663421   -2643.8751    39.907292    16.807489    8.9154852   -2.6385198   0.11818116     16.63905    1.6326832 
+    4000 0.0069296906  0.010384141     -5.36234   -2655.7228    40.010742    16.851482    8.9144328   -2.6503709   0.11868137    16.651571    1.6356847 
+    5000 0.0076142461  0.011409948   -5.3631443   -2664.4499    39.997648    16.846756    8.9145416   -2.6590982    0.1184114    16.649779    1.6353254 
+    6000 0.0077053831  0.011546517   -5.3628538   -2673.2444    39.991598    16.840314    8.9145803    -2.667893   0.11818361    16.648852    1.6351691 
+    7000 0.0077405663  0.011599239   -5.3623531   -2682.1589    40.000448    16.844009    8.9145774   -2.6768081   0.11809899    16.650669    1.6353525 
+    8000 0.0080673569  0.012088934   -5.3623755   -2691.0104    39.995327    16.840134    8.9146099   -2.6856601   0.11787103    16.649882    1.6352204 
+    9000 0.0083223083  0.012470979   -5.3622988   -2699.8929     40.00571    16.847764    8.9146503   -2.6945431   0.11781523    16.652389    1.6353987 
+   10000 0.0091249116   0.01367368   -5.3630138    -2708.966    39.987197    16.837314    8.9146848   -2.7036167   0.11743014    16.648832    1.6349911 
+Loop time of 13.6753 on 1 procs for 10000 steps with 1000 atoms
+
+Performance: 63179.754 tau/day, 731.247 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 10.568     | 10.568     | 10.568     |   0.0 | 77.28
+Neigh   | 0.019792   | 0.019792   | 0.019792   |   0.0 |  0.14
+Comm    | 0.33708    | 0.33708    | 0.33708    |   0.0 |  2.46
+Output  | 0.0011928  | 0.0011928  | 0.0011928  |   0.0 |  0.01
+Modify  | 2.639      | 2.639      | 2.639      |   0.0 | 19.30
+Other   |            | 0.1101     |            |       |  0.81
+
+Nlocal:        1000.00 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1724.00 ave        1724 max        1724 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        21000.0 ave       21000 max       21000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 21000
+Ave neighs/atom = 21.000000
+Neighbor list builds = 11
+Dangerous builds = 0
+
+# Start Run #3
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.046520549 0.065789991 0.065789991) to (7.0245472 9.9342099 9.9342099)
+  1 by 1 by 1 MPI processor grid
+  restoring pair style lj/cubic from restart
+  1000 atoms
+  read_restart CPU = 0.001 seconds
+
+neighbor        0.2 bin
+neigh_modify    every 1 delay 0 check yes
+timestep        0.001
+reset_timestep 0
+
+# Pzz = 40.0, drag/damping term off, Nose-Hoover chains
+
+fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0
+
+# Specify reference state from paper, times 1000 atoms
+
+fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
+
+# Define output
+
+variable dele  equal f_myhug[1] # energy delta [temperature]
+variable us    equal f_myhug[2] # shock velocity [distance/time]
+variable up    equal f_myhug[3] # particle velocity [distance/time]
+variable pzz   equal pzz  # axial stress
+variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
+variable time equal dt*step
+
+thermo          1000
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
+
+fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
+
+run             10000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.7475372
+  ghost atom cutoff = 1.7475372
+  binsize = 0.87376862, bins = 8 12 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.124 | 3.124 Mbytes
+Step Temp KinEng E_pair Econserve Pzz v_tau Lz f_myhug v_dele v_us v_up 
+       0         0.01     0.014985   -6.3344253   -6.3194403  0.014381062 -0.00023971829    9.8684199            0 -0.004855267    2.3814248 0.0041108563 
+    1000 0.0083300318  0.012482553   -5.5023183   -838.99233    35.610078    14.886668    8.9677982  -0.83350249  0.093761717    16.159482     1.500112 
+    2000  0.020386436  0.030549075    -5.294934   -1021.4347    41.760404    17.563313    8.8960328   -1.0161703    0.1178086    16.852842    1.6868239 
+    3000  0.049693082  0.074465084   -5.3469418    -982.1922    39.030412    16.123502    8.9325589  -0.97691972  0.073097533    16.601991    1.6003728 
+    4000   0.11859524   0.17771497    -5.207074    -1299.948    40.941639    16.507821    8.9213137   -1.2949186  0.018189971    16.904165    1.6487306 
+    5000     0.130146   0.19502378    -5.261025   -1208.3405    39.059595    15.609328    8.9431689   -1.2032745 -0.00023811036    16.701434    1.5920334 
+    6000   0.13812959   0.20698719   -5.1710048   -1334.1421    40.904888    16.242199    8.9222846    -1.329178 -0.0044756362     16.90509    1.6471606 
+    7000   0.12107441   0.18143001   -5.2602562   -1170.0585    39.060849    15.577606    8.9397535   -1.1649797  0.005587398    16.671517    1.5949415 
+    8000   0.14333426   0.21478639   -5.1717109    -1352.635    40.876285    16.205871    8.9218128   -1.3476781 -0.0069373292    16.895041    1.6469877 
+    9000   0.12159783   0.18221435   -5.2591928   -1186.8604     39.22852      15.6778    8.9376658   -1.1817834 0.0077335044     16.68885    1.6001243 
+   10000   0.15321647   0.22959488    -5.188176   -1391.2245    40.666599    16.146259    8.9228489   -1.3862659 -0.0091900905    16.860718    1.6418747 
+Loop time of 13.963 on 1 procs for 10000 steps with 1000 atoms
+
+Performance: 61877.846 tau/day, 716.179 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 10.667     | 10.667     | 10.667     |   0.0 | 76.40
+Neigh   | 0.16763    | 0.16763    | 0.16763    |   0.0 |  1.20
+Comm    | 0.36182    | 0.36182    | 0.36182    |   0.0 |  2.59
+Output  | 0.0011809  | 0.0011809  | 0.0011809  |   0.0 |  0.01
+Modify  | 2.6516     | 2.6516     | 2.6516     |   0.0 | 18.99
+Other   |            | 0.1135     |            |       |  0.81
+
+Nlocal:        1000.00 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1724.00 ave        1724 max        1724 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        20654.0 ave       20654 max       20654 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 20654
+Ave neighs/atom = 20.654000
+Neighbor list builds = 94
+Dangerous builds = 0
+
+Total wall time: 0:00:43
diff --git a/examples/hugoniostat/log.08Feb21.hugoniostat.g++.4 b/examples/hugoniostat/log.08Feb21.hugoniostat.g++.4
new file mode 100644
index 0000000000..529407ae2b
--- /dev/null
+++ b/examples/hugoniostat/log.08Feb21.hugoniostat.g++.4
@@ -0,0 +1,399 @@
+LAMMPS (24 Dec 2020)
+  using 1 OpenMP thread(s) per MPI task
+# This script reproduces stress trajectories from Fig. 1 in
+# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
+#
+# Three thermostatting scenarios are visited: undamped (nodrag),
+# damped (drag) and Nose-Hoover chain (nhchains).
+#
+# The axial and shear stress trajectories are printed to the
+# file "stress_vs_t.dat". For the damped case, the original figure
+# seems to be a plot of 2*tau, rather than tau.
+#
+# The script also demonstrates how to
+# orient a crystal along <110>,
+# and how to use the lj/cubic pair style.
+
+units           lj
+boundary        p p p
+
+atom_style      atomic
+
+# Set up FCC lattice with z axis along <110>
+
+lattice                fcc 1.4142136                        orient x 0 0 1                        orient y 1 -1 0                        orient z 1 1 0
+Lattice spacing in x,y,z = 1.4142135 2.0000000 2.0000000
+
+region         mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
+create_box     1 mycell
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.0710677 9.9999999 9.9999999)
+  1 by 2 by 2 MPI processor grid
+mass           * 1.0
+create_atoms   1 box
+Created 1000 atoms
+  create_atoms CPU = 0.105 seconds
+
+# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
+
+pair_style lj/cubic
+pair_coeff * * 1.0 0.8908987
+
+# Relax box dimensions
+
+fix             3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
+
+thermo          100
+thermo_style    custom step temp pe etotal pxx pyy pzz lx ly lz
+
+min_modify      line quadratic
+minimize        0.0 1.0e-6 10000 100000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8475372
+  ghost atom cutoff = 1.8475372
+  binsize = 0.92376862, bins = 8 11 11
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.211 | 4.211 | 4.211 Mbytes
+Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 
+       0            0   -6.2937536   -6.2937536   -2.7722424   -2.7722424   -2.7722424    7.0710677    9.9999999    9.9999999 
+     100            0   -6.3319014   -6.3319014  -0.75971257  -0.75971257  -0.75971257    7.0003571    9.8999999    9.8999999 
+     134            0   -6.3344253   -6.3344253 -4.303004e-13 -4.72443e-13 -4.7038971e-13    6.9780267    9.8684199    9.8684199 
+Loop time of 0.38554 on 4 procs for 134 steps with 1000 atoms
+
+75.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = force tolerance
+  Energy initial, next-to-last, final = 
+     -6.29375358358589  -6.33442531515435  -6.33442531515435
+  Force two-norm initial, final = 3395.2895 5.5617370e-10
+  Force max component initial, final = 1960.2713 3.2533415e-10
+  Final line search alpha, max atom move = 1.0000000 3.2533415e-10
+  Iterations, force evaluations = 134 137
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.031873   | 0.042436   | 0.055233   |   4.3 | 11.01
+Neigh   | 0.0004189  | 0.00049466 | 0.00058317 |   0.0 |  0.13
+Comm    | 0.085755   | 0.095315   | 0.10484    |   2.7 | 24.72
+Output  | 2.8372e-05 | 3.0637e-05 | 3.6955e-05 |   0.0 |  0.01
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.2473     |            |       | 64.13
+
+Nlocal:        250.000 ave         305 max         205 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Nghost:        829.000 ave         874 max         774 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:        5250.00 ave        6445 max        4305 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+
+Total # of neighbors = 21000
+Ave neighs/atom = 21.000000
+Neighbor list builds = 1
+Dangerous builds = 0
+
+# Define initial velocity
+
+velocity        all create 0.01 87287 mom yes rot yes dist gaussian
+write_restart restart.equil
+System init for write_restart ...
+
+# Start Run #1
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.046520549 0.065789991 0.065789991) to (7.0245472 9.9342099 9.9342099)
+  1 by 2 by 2 MPI processor grid
+  restoring pair style lj/cubic from restart
+  1000 atoms
+  read_restart CPU = 0.006 seconds
+
+neighbor        0.2 bin
+neigh_modify    every 1 delay 0 check yes
+timestep        0.001
+reset_timestep 0
+
+# Pzz = 40.0, drag/damping term off
+
+fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
+
+# Specify reference state from paper, times 1000 atoms
+
+fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
+
+# Define output
+
+variable dele  equal f_myhug[1] # energy delta [temperature]
+variable us    equal f_myhug[2] # shock velocity [distance/time]
+variable up    equal f_myhug[3] # particle velocity [distance/time]
+variable pzz   equal pzz  # axial stress
+variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
+variable time equal dt*step
+
+thermo          1000
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
+
+fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
+
+#dump           id all atom 500 dump.hugoniostat
+
+#dump           2 all image 500 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 5
+
+#dump           3 all movie 500 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 5
+
+run             10000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.7475372
+  ghost atom cutoff = 1.7475372
+  binsize = 0.87376862, bins = 8 12 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.086 | 3.086 | 3.086 Mbytes
+Step Temp KinEng E_pair Econserve Pzz v_tau Lz f_myhug v_dele v_us v_up 
+       0         0.01     0.014985   -6.3344253   -6.3194403  0.014347835 -0.00026463907    9.8684199            0 -0.0048552735     2.378672 0.0041061045 
+    1000  0.010586669  0.015864123   -2.1721826   -4183.9265    129.03333    58.456619    8.3141284   -4.1817701   0.93542364    23.507245    3.7366151 
+    2000   0.33213628   0.49770621   -5.5847928   -972.65689    12.097176    1.2026574    9.4616027   -0.9675698  -0.35714344     13.85823   0.59422982 
+    3000   0.46981589   0.70401911   -3.9208694   -3177.4622    63.005615    22.559014    8.6828715   -3.1742453  -0.16959033    18.776506     2.284245 
+    4000    0.5486246   0.82211396    -4.170224   -2897.9717      38.4091    4.9062274    8.6573154   -2.8946236  -0.45434723    14.506949    1.8023381 
+    5000   0.30607733   0.45865688     -4.73528   -1914.3534    35.002193    6.2096608    8.6658138   -1.9100768  -0.19602135    13.896788     1.714585 
+    6000   0.13928238   0.20871465   -4.3038564   -1672.0118    50.372856    12.190245    8.3966652   -1.6679166   0.11455965    15.089171    2.2725288 
+    7000  0.055325106  0.082904671   -5.2030895   -1689.3101    30.859753    6.5561993    8.6850199   -1.6841899  0.020593532     13.15254    1.5972063 
+    8000   0.02793065  0.041854078   -4.5281755   -966.55101    48.144696    12.229149    8.4107035  -0.96206469   0.19920754    14.821718    2.2112004 
+    9000  0.018182543   0.02724654   -4.9847463    -1618.778    37.347471    8.7290944    8.5607031   -1.6138205   0.10912671    13.773572    1.8458347 
+   10000 0.0082850143  0.012415094   -5.0129769    -1686.404    36.462176    8.3390717    8.5689886   -1.6814034   0.10655037    13.652105    1.8181142 
+Loop time of 22.212 on 4 procs for 10000 steps with 1000 atoms
+
+Performance: 38897.956 tau/day, 450.208 timesteps/s
+76.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.4702     | 3.5904     | 3.684      |   4.4 | 16.16
+Neigh   | 0.1001     | 0.10727    | 0.11784    |   2.0 |  0.48
+Comm    | 5.1418     | 5.2862     | 5.3573     |   3.7 | 23.80
+Output  | 0.083086   | 0.095493   | 0.11021    |   4.0 |  0.43
+Modify  | 11.789     | 11.841     | 11.967     |   2.1 | 53.31
+Other   |            | 1.292      |            |       |  5.82
+
+Nlocal:        250.000 ave         260 max         240 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:        927.500 ave         934 max         921 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:        5049.00 ave        5203 max        4889 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 20196
+Ave neighs/atom = 20.196000
+Neighbor list builds = 175
+Dangerous builds = 0
+
+# Start Run #2
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.046520549 0.065789991 0.065789991) to (7.0245472 9.9342099 9.9342099)
+  1 by 2 by 2 MPI processor grid
+  restoring pair style lj/cubic from restart
+  1000 atoms
+  read_restart CPU = 0.001 seconds
+
+neighbor        0.2 bin
+neigh_modify    every 1 delay 0 check yes
+timestep        0.001
+reset_timestep 0
+
+# Pzz = 40.0, drag/damping term on
+
+fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
+
+# Specify reference state from paper, times 1000 atoms
+
+fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
+
+# Define output
+
+variable dele  equal f_myhug[1] # energy delta [temperature]
+variable us    equal f_myhug[2] # shock velocity [distance/time]
+variable up    equal f_myhug[3] # particle velocity [distance/time]
+variable pzz   equal pzz  # axial stress
+variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
+variable time equal dt*step
+
+thermo          1000
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
+
+fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
+
+run             10000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.7475372
+  ghost atom cutoff = 1.7475372
+  binsize = 0.87376862, bins = 8 12 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.086 | 3.086 | 3.086 Mbytes
+Step Temp KinEng E_pair Econserve Pzz v_tau Lz f_myhug v_dele v_us v_up 
+       0         0.01     0.014985   -6.3344253   -6.3194403  0.014347835 -0.00026463907    9.8684199            0 -0.0048552735     2.378672 0.0041061045 
+    1000 0.0063089135 0.0094539069   -5.9892322   -1671.0142    18.914957    7.5823225    9.2337797   -1.6650344   0.02342632    13.975435   0.92133641 
+    2000  0.006881368   0.01031173   -5.4566762   -2537.9852    37.064191    15.537213    8.9495783   -2.5325389    0.1023455     16.32485    1.5455517 
+    3000 0.0072427308  0.010853232   -5.3662814   -2644.0227    39.906002     16.80569    8.9154322   -2.6386673    0.1182133    16.638326    1.6327015 
+    4000 0.0070936511  0.010629836    -5.362616   -2655.9513    40.007995    16.850321    8.9143648   -2.6505993   0.11869211    16.650416    1.6356858 
+    5000 0.0074091959   0.01110268   -5.3628939   -2664.5927    39.998199    16.845204    8.9144816   -2.6592409   0.11846407    16.649379    1.6353872 
+    6000 0.0077388568  0.011596677    -5.362926    -2673.502    39.995216    16.842807    8.9145056   -2.6681507   0.11826568    16.648964     1.635306 
+    7000 0.0076023299  0.011392091   -5.3621079   -2682.3942    39.998343    16.839762    8.9144789   -2.6770435    0.1181081    16.649386    1.6353924 
+    8000 0.0076916892  0.011525996   -5.3617056   -2691.2334    40.000701    16.839078    8.9144843   -2.6858832   0.11795298    16.649924     1.635436 
+    9000 0.0082153298  0.012310672   -5.3620895   -2700.1796    40.006134    16.845865     8.914544   -2.6948298   0.11785245    16.651566    1.6354968 
+   10000 0.0088368733  0.013242055   -5.3625353    -2709.138    39.989575    16.835079     8.914577   -2.7037887   0.11749055    16.648403    1.6351305 
+Loop time of 19.325 on 4 procs for 10000 steps with 1000 atoms
+
+Performance: 44708.822 tau/day, 517.463 timesteps/s
+77.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.3012     | 3.4003     | 3.584      |   5.9 | 17.60
+Neigh   | 0.0047636  | 0.0054044  | 0.0072584  |   1.5 |  0.03
+Comm    | 4.5282     | 4.5961     | 4.651      |   2.1 | 23.78
+Output  | 0.00071692 | 0.0062424  | 0.0086811  |   4.1 |  0.03
+Modify  | 10.133     | 10.215     | 10.287     |   1.7 | 52.86
+Other   |            | 1.102      |            |       |  5.70
+
+Nlocal:        250.000 ave         258 max         239 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Nghost:        829.000 ave         840 max         821 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs:        5250.00 ave        5360 max        5090 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+
+Total # of neighbors = 21000
+Ave neighs/atom = 21.000000
+Neighbor list builds = 10
+Dangerous builds = 0
+
+# Start Run #3
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.046520549 0.065789991 0.065789991) to (7.0245472 9.9342099 9.9342099)
+  1 by 2 by 2 MPI processor grid
+  restoring pair style lj/cubic from restart
+  1000 atoms
+  read_restart CPU = 0.001 seconds
+
+neighbor        0.2 bin
+neigh_modify    every 1 delay 0 check yes
+timestep        0.001
+reset_timestep 0
+
+# Pzz = 40.0, drag/damping term off, Nose-Hoover chains
+
+fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0
+
+# Specify reference state from paper, times 1000 atoms
+
+fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
+
+# Define output
+
+variable dele  equal f_myhug[1] # energy delta [temperature]
+variable us    equal f_myhug[2] # shock velocity [distance/time]
+variable up    equal f_myhug[3] # particle velocity [distance/time]
+variable pzz   equal pzz  # axial stress
+variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
+variable time equal dt*step
+
+thermo          1000
+thermo_style custom step temp ke epair econserve pzz v_tau lz f_myhug v_dele v_us v_up
+
+fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
+
+run             10000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.7475372
+  ghost atom cutoff = 1.7475372
+  binsize = 0.87376862, bins = 8 12 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.086 | 3.086 | 3.086 Mbytes
+Step Temp KinEng E_pair Econserve Pzz v_tau Lz f_myhug v_dele v_us v_up 
+       0         0.01     0.014985   -6.3344253   -6.3194403  0.014347835 -0.00026463907    9.8684199            0 -0.0048552735     2.378672 0.0041061045 
+    1000 0.0078345757  0.011740112   -5.5017136   -838.78091    35.616593    14.888102    8.9677603  -0.83329094  0.093891841    16.160627    1.5002802 
+    2000  0.019260442  0.028861773   -5.2936038   -1018.9574    41.771461    17.563025    8.8958988   -1.0136927   0.11811776    16.853931    1.6871615 
+    3000   0.04811126  0.072094723   -5.3454068   -976.69826    39.061528    16.137201    8.9322605  -0.97142494  0.073850795    16.606008    1.6012612 
+    4000   0.11854637   0.17764173   -5.2071392   -1296.5766    40.843143    16.426195    8.9202981   -1.2915471  0.017621672    16.874934    1.6476132 
+    5000   0.13634185   0.20430827   -5.2645154   -1258.4101    39.098283    15.627986    8.9407719   -1.2533499 -0.00067591716    16.688492    1.5948462 
+    6000   0.14222512   0.21312434   -5.1774698   -1369.5986    40.888661    16.260803    8.9214848   -1.3646342 -0.0041700902    16.894723    1.6475174 
+    7000   0.12683772   0.19006633   -5.2679854    -1210.973    39.084165    15.633846    8.9393379   -1.2058951   0.00572464    16.672829     1.595768 
+    8000   0.14531337   0.21775209   -5.1737911    -1372.667    40.861256     16.19118    8.9199953    -1.367711 -0.0065459838    16.876028     1.648237 
+    9000   0.12123505   0.18167072   -5.2546764   -1189.0875    39.276006    15.677923    8.9363537   -1.1840145 0.0075170176    16.687402    1.6022003 
+   10000    0.1477113   0.22134539   -5.1833959   -1353.4057    40.578404    16.080238    8.9245614   -1.3484436 -0.0098061873    16.857426    1.6386338 
+Loop time of 18.9651 on 4 procs for 10000 steps with 1000 atoms
+
+Performance: 45557.373 tau/day, 527.284 timesteps/s
+77.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.1152     | 3.3473     | 3.5591     |  10.0 | 17.65
+Neigh   | 0.045731   | 0.056706   | 0.066921   |   3.7 |  0.30
+Comm    | 3.9563     | 4.1638     | 4.4413     |   9.7 | 21.96
+Output  | 0.00067329 | 0.0033167  | 0.011241   |   7.9 |  0.02
+Modify  | 10.321     | 10.425     | 10.482     |   2.0 | 54.97
+Other   |            | 0.9693     |            |       |  5.11
+
+Nlocal:        250.000 ave         257 max         244 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:        832.250 ave         840 max         822 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:        5144.25 ave        5282 max        4949 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+
+Total # of neighbors = 20577
+Ave neighs/atom = 20.577000
+Neighbor list builds = 95
+Dangerous builds = 0
+
+Total wall time: 0:01:01
diff --git a/examples/hugoniostat/log.27Nov18.hugoniostat.g++.1 b/examples/hugoniostat/log.27Nov18.hugoniostat.g++.1
deleted file mode 100644
index c1381629eb..0000000000
--- a/examples/hugoniostat/log.27Nov18.hugoniostat.g++.1
+++ /dev/null
@@ -1,401 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# This script reproduces stress trajectories from Fig. 1 in
-# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
-#
-# Three thermostatting scenarios are visited: undamped (nodrag),
-# damped (drag) and Nose-Hoover chain (nhchains).
-#
-# The axial and shear stress trajectories are printed to the
-# file "stress_vs_t.dat". For the damped case, the original figure
-# seems to be a plot of 2*tau, rather than tau.
-#
-# The script also demonstrates how to
-# orient a crystal along <110>,
-# and how to use the lj/cubic pair style.
-
-units           lj
-boundary        p p p
-
-atom_style      atomic
-
-# Set up FCC lattice with z axis along <110>
-
-lattice                fcc 1.4142136                        orient x 0 0 1                        orient y 1 -1 0                        orient z 1 1 0
-Lattice spacing in x,y,z = 1.41421 2 2
-
-region         mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
-create_box     1 mycell
-Created orthogonal box = (0 0 0) to (7.07107 10 10)
-  1 by 1 by 1 MPI processor grid
-mass           * 1.0
-create_atoms   1 box
-Created 1000 atoms
-  Time spent = 0.000465155 secs
-
-# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
-
-pair_style lj/cubic
-pair_coeff * * 1.0 0.8908987
-
-# Relax box dimensions
-
-fix             3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
-
-thermo          100
-thermo_style    custom step temp pe etotal pxx pyy pzz lx ly lz
-
-min_modify      line quadratic
-minimize        0.0 1.0e-6 10000 100000
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.84754
-  ghost atom cutoff = 1.84754
-  binsize = 0.923769, bins = 8 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes
-Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 
-       0            0   -6.2937539   -6.2937539   -2.7722431   -2.7722431   -2.7722431    7.0710677    9.9999999    9.9999999 
-     100            0   -6.3319018   -6.3319018  -0.75971321  -0.75971321  -0.75971321    7.0003571    9.8999999    9.8999999 
-     134            0   -6.3344257   -6.3344257 -4.5005818e-13 -4.9677973e-13 -4.9219424e-13    6.9780266    9.8684199    9.8684199 
-Loop time of 0.0724094 on 1 procs for 134 steps with 1000 atoms
-
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-         -6.2937539309     -6.33442568056     -6.33442568056
-  Force two-norm initial, final = 3395.29 5.83329e-10
-  Force max component initial, final = 1960.27 3.42093e-10
-  Final line search alpha, max atom move = 1 3.42093e-10
-  Iterations, force evaluations = 134 137
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.054599   | 0.054599   | 0.054599   |   0.0 | 75.40
-Neigh   | 0.0011106  | 0.0011106  | 0.0011106  |   0.0 |  1.53
-Comm    | 0.002012   | 0.002012   | 0.002012   |   0.0 |  2.78
-Output  | 1.955e-05  | 1.955e-05  | 1.955e-05  |   0.0 |  0.03
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.01467    |            |       | 20.26
-
-Nlocal:    1000 ave 1000 max 1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1724 ave 1724 max 1724 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    21000 ave 21000 max 21000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 21000
-Ave neighs/atom = 21
-Neighbor list builds = 1
-Dangerous builds = 0
-
-# Define initial velocity
-
-velocity        all create 0.01 87287 mom yes rot yes dist gaussian
-write_restart restart.equil
-
-# Start Run #1
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-read_restart restart.equil
-  restoring atom style atomic from restart
-  orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
-  1 by 1 by 1 MPI processor grid
-  restoring pair style lj/cubic from restart
-  1000 atoms
-
-neighbor        0.2 bin
-neigh_modify    every 1 delay 0 check yes
-timestep        0.001
-reset_timestep 0
-
-# Pzz = 40.0, drag/damping term off
-
-fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
-
-# Specify reference state from paper, times 1000 atoms
-
-fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
-
-# Add fix energy to output etotal
-
-fix_modify myhug energy yes
-
-# Define output
-
-variable dele  equal f_myhug[1] # energy delta [temperature]
-variable us    equal f_myhug[2] # shock velocity [distance/time]
-variable up    equal f_myhug[3] # particle velocity [distance/time]
-variable pzz   equal pzz  # axial stress
-variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
-variable time equal dt*step
-
-thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
-
-fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
-
-#dump           id all atom 500 dump.hugoniostat
-
-#dump           2 all image 500 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 5
-
-#dump           3 all movie 500 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 5
-
-run             10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.74754
-  ghost atom cutoff = 1.74754
-  binsize = 0.873769, bins = 8 12 12
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes
-Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 
-       0         0.01     0.014985   -6.3344257   -6.3194407  0.014381062 -0.0002397183    9.8684199            0 -0.0048551451    2.3814196 0.0041108654 
-    1000 0.0093381489  0.013993216    -2.170443   -6.3381216    129.15286    58.544417    8.3142516   -4.1816719   0.93744258    23.519053    3.7381989 
-    2000   0.24794909   0.37155171   -5.8915802   -6.0429087    8.3850692    1.3744507    9.5938765   -0.5228803   -0.2435043    13.910468    0.4103393 
-    3000   0.38920701    0.5832267    -3.768677   -6.6246124    72.742761    28.486747     8.623805    -3.439162  0.003825459    19.697379    2.5139668 
-    4000   0.67009971    1.0041444   -4.2080644   -6.1365367    35.596179    3.9344133    8.7508422   -2.9326167  -0.58039603    14.529822    1.6677129 
-    5000   0.41848975   0.62710689   -4.8393088   -6.1026724    30.626544    4.6387208    8.7827245   -1.8904705  -0.31996439    13.670884    1.5250343 
-    6000   0.22410139   0.33581594   -3.7652941   -6.0923259    50.807437    7.2229456    8.2549488   -2.6628477 -0.017396966      14.4806    2.3884652 
-    7000  0.095001485   0.14235972   -4.5436753   -6.7307217      35.8743    3.4938089    8.4476287   -2.3294061 -0.052272192    12.957528    1.8846881 
-    8000  0.043277437  0.064851239   -4.6264096   -6.2447456    39.658659    6.7266325    8.4327483   -1.6831873  0.070488482    13.553882    1.9918311 
-    9000  0.018271956  0.027380526   -4.4239627   -6.3085661    41.708324    5.9081923    8.3463321   -1.9119839  0.091057512    13.503882    2.1025305 
-   10000 0.0082840001  0.012413574    -4.622252   -6.3316699    39.830379    6.5596321    8.4109569   -1.7218314  0.099435465    13.482451    2.0110543 
-Loop time of 6.20702 on 1 procs for 10000 steps with 1000 atoms
-
-Performance: 139197.321 tau/day, 1611.080 timesteps/s
-98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 5.0198     | 5.0198     | 5.0198     |   0.0 | 80.87
-Neigh   | 0.21405    | 0.21405    | 0.21405    |   0.0 |  3.45
-Comm    | 0.16164    | 0.16164    | 0.16164    |   0.0 |  2.60
-Output  | 0.00053501 | 0.00053501 | 0.00053501 |   0.0 |  0.01
-Modify  | 0.7419     | 0.7419     | 0.7419     |   0.0 | 11.95
-Other   |            | 0.06911    |            |       |  1.11
-
-Nlocal:    1000 ave 1000 max 1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1886 ave 1886 max 1886 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    20874 ave 20874 max 20874 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 20874
-Ave neighs/atom = 20.874
-Neighbor list builds = 188
-Dangerous builds = 0
-
-# Start Run #2
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-read_restart restart.equil
-  restoring atom style atomic from restart
-  orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
-  1 by 1 by 1 MPI processor grid
-  restoring pair style lj/cubic from restart
-  1000 atoms
-
-neighbor        0.2 bin
-neigh_modify    every 1 delay 0 check yes
-timestep        0.001
-reset_timestep 0
-
-# Pzz = 40.0, drag/damping term on
-
-fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
-
-# Specify reference state from paper, times 1000 atoms
-
-fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
-
-# Add fix energy to output etotal
-
-fix_modify myhug energy yes
-
-# Define output
-
-variable dele  equal f_myhug[1] # energy delta [temperature]
-variable us    equal f_myhug[2] # shock velocity [distance/time]
-variable up    equal f_myhug[3] # particle velocity [distance/time]
-variable pzz   equal pzz  # axial stress
-variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
-variable time equal dt*step
-
-thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
-
-fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
-
-run             10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.74754
-  ghost atom cutoff = 1.74754
-  binsize = 0.873769, bins = 8 12 12
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes
-Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 
-       0         0.01     0.014985   -6.3344257   -6.3194407  0.014381062 -0.0002397183    9.8684199            0 -0.0048551451    2.3814196 0.0041108654 
-    1000 0.0062572991 0.0093765627   -5.9890874     -7.64465    18.918117    7.5844397    9.2338165   -1.6649392   0.02341947    13.976996   0.92138738 
-    2000  0.006845108  0.010257394   -5.4565813   -7.9786876    37.064254    15.537266    8.9496404   -2.5323637    0.1023062    16.325405    1.5455017 
-    3000 0.0073276109  0.010980425   -5.3663425   -7.9938818    39.907292    16.807488    8.9154852   -2.6385197   0.11818131    16.639049    1.6326833 
-    4000 0.0069296915  0.010384143   -5.3623404   -8.0023271    40.010741    16.851482    8.9144328   -2.6503708   0.11868152    16.651571    1.6356847 
-    5000 0.0076142476   0.01140995   -5.3631447   -8.0108329    39.997648    16.846756    8.9145416   -2.6590981   0.11841154    16.649778    1.6353255 
-    6000 0.0077053839  0.011546518   -5.3628542   -8.0192007    39.991597    16.840313    8.9145803   -2.6678931   0.11818376    16.648851    1.6351691 
-    7000 0.0077405662  0.011599239   -5.3623534   -8.0275624    40.000448    16.844008    8.9145774   -2.6768081   0.11809914    16.650669    1.6353525 
-    8000  0.008067359  0.012088937   -5.3623759   -8.0359471    39.995327    16.840134    8.9146099   -2.6856601   0.11787118    16.649881    1.6352204 
-    9000 0.0083223114  0.012470984   -5.3622992   -8.0443714     40.00571    16.847763    8.9146503   -2.6945431   0.11781538    16.652389    1.6353987 
-   10000 0.0091249143  0.013673684   -5.3630142   -8.0529573    39.987196    16.837314    8.9146848   -2.7036168   0.11743028    16.648831    1.6349911 
-Loop time of 5.48047 on 1 procs for 10000 steps with 1000 atoms
-
-Performance: 157650.687 tau/day, 1824.661 timesteps/s
-98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.5166     | 4.5166     | 4.5166     |   0.0 | 82.41
-Neigh   | 0.012162   | 0.012162   | 0.012162   |   0.0 |  0.22
-Comm    | 0.14168    | 0.14168    | 0.14168    |   0.0 |  2.59
-Output  | 0.00053787 | 0.00053787 | 0.00053787 |   0.0 |  0.01
-Modify  | 0.74394    | 0.74394    | 0.74394    |   0.0 | 13.57
-Other   |            | 0.06553    |            |       |  1.20
-
-Nlocal:    1000 ave 1000 max 1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1724 ave 1724 max 1724 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    21000 ave 21000 max 21000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 21000
-Ave neighs/atom = 21
-Neighbor list builds = 11
-Dangerous builds = 0
-
-# Start Run #3
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-read_restart restart.equil
-  restoring atom style atomic from restart
-  orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
-  1 by 1 by 1 MPI processor grid
-  restoring pair style lj/cubic from restart
-  1000 atoms
-
-neighbor        0.2 bin
-neigh_modify    every 1 delay 0 check yes
-timestep        0.001
-reset_timestep 0
-
-# Pzz = 40.0, drag/damping term off, Nose-Hoover chains
-
-fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0
-
-# Specify reference state from paper, times 1000 atoms
-
-fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
-
-# Add fix energy to output etotal
-
-fix_modify myhug energy yes
-
-# Define output
-
-variable dele  equal f_myhug[1] # energy delta [temperature]
-variable us    equal f_myhug[2] # shock velocity [distance/time]
-variable up    equal f_myhug[3] # particle velocity [distance/time]
-variable pzz   equal pzz  # axial stress
-variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
-variable time equal dt*step
-
-thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
-
-fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
-
-run             10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.74754
-  ghost atom cutoff = 1.74754
-  binsize = 0.873769, bins = 8 12 12
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes
-Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 
-       0         0.01     0.014985   -6.3344257   -6.3194407  0.014381062 -0.0002397183    9.8684199            0 -0.0048551451    2.3814196 0.0041108654 
-    1000 0.0083300394  0.012482564   -5.5023188   -6.3233387    35.610076    14.886667    8.9677982  -0.83350251  0.093761848    16.159481     1.500112 
-    2000  0.020386462  0.030549113   -5.2949349   -6.2805556    41.760388    17.563305     8.896033   -1.0161699   0.11780863     16.85284    1.6868235 
-    3000  0.049693152  0.074465188   -5.3469434   -6.2493961    39.030372    16.123483    8.9325594   -0.9769179  0.073097387    16.601986    1.6003716 
-    4000   0.11859514   0.17771482    -5.207077   -6.3242752    40.941558    16.507785    8.9213147   -1.2949131  0.018189678    16.904156    1.6487282 
-    5000   0.13014573   0.19502337   -5.2610248    -6.269279    39.059628    15.609345    8.9431685   -1.2032776 -0.00023747376    16.701437    1.5920344 
-    6000    0.1381307   0.20698886    -5.171005   -6.2931942    40.904837    16.242165    8.9222854   -1.3291781 -0.0044770368    16.905086    1.6471589 
-    7000   0.12107326   0.18142828   -5.2602554   -6.2438099    39.060928     15.57765    8.9397525   -1.1649827 0.0055890257    16.671524     1.594944 
-    8000   0.14333636   0.21478954   -5.1717123    -6.304602    40.876188    16.205815    8.9218142   -1.3476793 -0.0069396327    16.895033    1.6469846 
-    9000   0.12159663   0.18221255   -5.2591911   -6.2587685    39.228648    15.677869    8.9376641     -1.18179 0.0077357066    16.688862    1.6001283 
-   10000   0.15321883   0.22959841   -5.1881787   -6.3448453    40.666451    16.146177     8.922851    -1.386265 -0.0091929687    16.860705    1.6418699 
-Loop time of 5.6426 on 1 procs for 10000 steps with 1000 atoms
-
-Performance: 153120.907 tau/day, 1772.233 timesteps/s
-98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.5653     | 4.5653     | 4.5653     |   0.0 | 80.91
-Neigh   | 0.10885    | 0.10885    | 0.10885    |   0.0 |  1.93
-Comm    | 0.14695    | 0.14695    | 0.14695    |   0.0 |  2.60
-Output  | 0.00055218 | 0.00055218 | 0.00055218 |   0.0 |  0.01
-Modify  | 0.75364    | 0.75364    | 0.75364    |   0.0 | 13.36
-Other   |            | 0.0673     |            |       |  1.19
-
-Nlocal:    1000 ave 1000 max 1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1724 ave 1724 max 1724 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    20654 ave 20654 max 20654 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 20654
-Ave neighs/atom = 20.654
-Neighbor list builds = 94
-Dangerous builds = 0
-
-Total wall time: 0:00:17
diff --git a/examples/hugoniostat/log.27Nov18.hugoniostat.g++.4 b/examples/hugoniostat/log.27Nov18.hugoniostat.g++.4
deleted file mode 100644
index dd0766e81a..0000000000
--- a/examples/hugoniostat/log.27Nov18.hugoniostat.g++.4
+++ /dev/null
@@ -1,401 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# This script reproduces stress trajectories from Fig. 1 in
-# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
-#
-# Three thermostatting scenarios are visited: undamped (nodrag),
-# damped (drag) and Nose-Hoover chain (nhchains).
-#
-# The axial and shear stress trajectories are printed to the
-# file "stress_vs_t.dat". For the damped case, the original figure
-# seems to be a plot of 2*tau, rather than tau.
-#
-# The script also demonstrates how to
-# orient a crystal along <110>,
-# and how to use the lj/cubic pair style.
-
-units           lj
-boundary        p p p
-
-atom_style      atomic
-
-# Set up FCC lattice with z axis along <110>
-
-lattice                fcc 1.4142136                        orient x 0 0 1                        orient y 1 -1 0                        orient z 1 1 0
-Lattice spacing in x,y,z = 1.41421 2 2
-
-region         mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
-create_box     1 mycell
-Created orthogonal box = (0 0 0) to (7.07107 10 10)
-  1 by 2 by 2 MPI processor grid
-mass           * 1.0
-create_atoms   1 box
-Created 1000 atoms
-  Time spent = 0.0003438 secs
-
-# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
-
-pair_style lj/cubic
-pair_coeff * * 1.0 0.8908987
-
-# Relax box dimensions
-
-fix             3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
-
-thermo          100
-thermo_style    custom step temp pe etotal pxx pyy pzz lx ly lz
-
-min_modify      line quadratic
-minimize        0.0 1.0e-6 10000 100000
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.84754
-  ghost atom cutoff = 1.84754
-  binsize = 0.923769, bins = 8 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.211 | 4.211 | 4.211 Mbytes
-Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 
-       0            0   -6.2937539   -6.2937539   -2.7722431   -2.7722431   -2.7722431    7.0710677    9.9999999    9.9999999 
-     100            0   -6.3319018   -6.3319018  -0.75971321  -0.75971321  -0.75971321    7.0003571    9.8999999    9.8999999 
-     134            0   -6.3344257   -6.3344257 -4.5046204e-13 -4.92206e-13 -4.9610344e-13    6.9780266    9.8684199    9.8684199 
-Loop time of 0.0269771 on 4 procs for 134 steps with 1000 atoms
-
-94.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-         -6.2937539309     -6.33442568056     -6.33442568056
-  Force two-norm initial, final = 3395.29 5.80609e-10
-  Force max component initial, final = 1960.27 3.41627e-10
-  Final line search alpha, max atom move = 1 3.41627e-10
-  Iterations, force evaluations = 134 137
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.011534   | 0.013897   | 0.016008   |   1.3 | 51.51
-Neigh   | 0.00024176 | 0.00029498 | 0.00035191 |   0.0 |  1.09
-Comm    | 0.0029764  | 0.0050126  | 0.0073018  |   2.2 | 18.58
-Output  | 1.8835e-05 | 1.9968e-05 | 2.2888e-05 |   0.0 |  0.07
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.007753   |            |       | 28.74
-
-Nlocal:    250 ave 305 max 205 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-Nghost:    829 ave 874 max 774 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    5250 ave 6445 max 4305 min
-Histogram: 1 0 0 2 0 0 0 0 0 1
-
-Total # of neighbors = 21000
-Ave neighs/atom = 21
-Neighbor list builds = 1
-Dangerous builds = 0
-
-# Define initial velocity
-
-velocity        all create 0.01 87287 mom yes rot yes dist gaussian
-write_restart restart.equil
-
-# Start Run #1
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-read_restart restart.equil
-  restoring atom style atomic from restart
-  orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
-  1 by 2 by 2 MPI processor grid
-  restoring pair style lj/cubic from restart
-  1000 atoms
-
-neighbor        0.2 bin
-neigh_modify    every 1 delay 0 check yes
-timestep        0.001
-reset_timestep 0
-
-# Pzz = 40.0, drag/damping term off
-
-fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
-
-# Specify reference state from paper, times 1000 atoms
-
-fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
-
-# Add fix energy to output etotal
-
-fix_modify myhug energy yes
-
-# Define output
-
-variable dele  equal f_myhug[1] # energy delta [temperature]
-variable us    equal f_myhug[2] # shock velocity [distance/time]
-variable up    equal f_myhug[3] # particle velocity [distance/time]
-variable pzz   equal pzz  # axial stress
-variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
-variable time equal dt*step
-
-thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
-
-fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
-
-#dump           id all atom 500 dump.hugoniostat
-
-#dump           2 all image 500 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 5
-
-#dump           3 all movie 500 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 5
-
-run             10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.74754
-  ghost atom cutoff = 1.74754
-  binsize = 0.873769, bins = 8 12 12
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes
-Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 
-       0         0.01     0.014985   -6.3344257   -6.3194407  0.014347835 -0.00026463907    9.8684199            0 -0.0048551516    2.3786668 0.0041061135 
-    1000  0.010586668  0.015864122   -2.1721826   -6.3380886    129.03334    58.456626    8.3141284   -4.1817701   0.93542408    23.507246    3.7366154 
-    2000    0.3321368   0.49770699    -5.584787   -6.0546694    12.097343    1.2026972    9.4615963  -0.96758935   -0.3571439    13.858218    0.5942385 
-    3000   0.46981685   0.70402055   -3.9208474   -6.3911005    63.005989    22.559106    8.6828663   -3.1742737  -0.16958917    18.776521    2.2842567 
-    4000   0.54866493   0.82217439   -4.1703408   -6.2427645    38.408608    4.9066022    8.6573289    -2.894598  -0.45434132    14.506935    1.8023166 
-    5000   0.30625495   0.45892304   -4.7355785    -6.186448    35.000599    6.2097986    8.6658098   -1.9097925  -0.19603125    13.896448    1.7145489 
-    6000   0.13938196   0.20886386    -4.303964   -5.7629121    50.370681    12.189231    8.3966581   -1.6678119   0.11451271    15.088809    2.2724852 
-    7000  0.055349516  0.082941249   -5.2031342   -6.8043199    30.859256    6.5562297    8.6850282    -1.684127  0.020586458    13.152479    1.5971879 
-    8000  0.027926794    0.0418483   -4.5281656   -5.4484008    48.145681    12.229919    8.4107051  -0.96208352   0.19922201    14.821877    2.2112219 
-    9000  0.018195086  0.027265336   -4.9847444   -6.5712684    37.347655    8.7291385    8.5606968   -1.6137894   0.10912534    13.773573    1.8458438 
-   10000 0.0082893467  0.012421586   -5.0130076   -6.6821423     36.46118    8.3386716    8.5689995   -1.6815563    0.1065388    13.651975    1.8180818 
-Loop time of 2.01177 on 4 procs for 10000 steps with 1000 atoms
-
-Performance: 429472.539 tau/day, 4970.747 timesteps/s
-98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2437     | 1.2651     | 1.2843     |   1.7 | 62.89
-Neigh   | 0.051696   | 0.052503   | 0.053247   |   0.3 |  2.61
-Comm    | 0.24826    | 0.26724    | 0.28867    |   3.5 | 13.28
-Output  | 0.00058603 | 0.00085759 | 0.0016623  |   0.0 |  0.04
-Modify  | 0.37363    | 0.37671    | 0.38189    |   0.5 | 18.73
-Other   |            | 0.04935    |            |       |  2.45
-
-Nlocal:    250 ave 260 max 240 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    927.5 ave 934 max 921 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    5048.5 ave 5203 max 4889 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 20194
-Ave neighs/atom = 20.194
-Neighbor list builds = 175
-Dangerous builds = 0
-
-# Start Run #2
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-read_restart restart.equil
-  restoring atom style atomic from restart
-  orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
-  1 by 2 by 2 MPI processor grid
-  restoring pair style lj/cubic from restart
-  1000 atoms
-
-neighbor        0.2 bin
-neigh_modify    every 1 delay 0 check yes
-timestep        0.001
-reset_timestep 0
-
-# Pzz = 40.0, drag/damping term on
-
-fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
-
-# Specify reference state from paper, times 1000 atoms
-
-fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
-
-# Add fix energy to output etotal
-
-fix_modify myhug energy yes
-
-# Define output
-
-variable dele  equal f_myhug[1] # energy delta [temperature]
-variable us    equal f_myhug[2] # shock velocity [distance/time]
-variable up    equal f_myhug[3] # particle velocity [distance/time]
-variable pzz   equal pzz  # axial stress
-variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
-variable time equal dt*step
-
-thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
-
-fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
-
-run             10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.74754
-  ghost atom cutoff = 1.74754
-  binsize = 0.873769, bins = 8 12 12
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes
-Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 
-       0         0.01     0.014985   -6.3344257   -6.3194407  0.014347835 -0.00026463907    9.8684199            0 -0.0048551516    2.3786668 0.0041061135 
-    1000 0.0063089138 0.0094539073   -5.9892326   -7.6448129    18.914956    7.5823222    9.2337797   -1.6650342  0.023426454    13.975434   0.92133642 
-    2000 0.0068813683   0.01031173   -5.4566765   -7.9789037    37.064192    15.537213    8.9495783   -2.5325388   0.10234565     16.32485    1.5455517 
-    3000 0.0072427316  0.010853233   -5.3662818   -7.9940958    39.906002     16.80569    8.9154322   -2.6386672   0.11821344    16.638326    1.6327015 
-    4000 0.0070936522  0.010629838   -5.3626164   -8.0025859    40.007994    16.850321    8.9143648   -2.6505993   0.11869226    16.650416    1.6356859 
-    5000 0.0074091958   0.01110268   -5.3628943   -8.0110325    39.998199    16.845204    8.9144816   -2.6592409   0.11846422    16.649379    1.6353872 
-    6000 0.0077388573  0.011596678   -5.3629264   -8.0194804    39.995216    16.842807    8.9145056   -2.6681507   0.11826582    16.648964     1.635306 
-    7000 0.0076023298  0.011392091   -5.3621083   -8.0277598    39.998343    16.839762    8.9144789   -2.6770435   0.11810824    16.649386    1.6353924 
-    8000  0.007691692  0.011526001    -5.361706   -8.0360632    40.000701    16.839078    8.9144843   -2.6858833   0.11795313    16.649923    1.6354361 
-    9000 0.0082153298  0.012310672   -5.3620899   -8.0446091    40.006134    16.845865     8.914544   -2.6948299   0.11785259    16.651566    1.6354969 
-   10000 0.0088368792  0.013242063   -5.3625357   -8.0530825    39.989575    16.835079     8.914577   -2.7037888    0.1174907    16.648402    1.6351306 
-Loop time of 1.80214 on 4 procs for 10000 steps with 1000 atoms
-
-Performance: 479429.980 tau/day, 5548.958 timesteps/s
-98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1353     | 1.1591     | 1.1787     |   1.5 | 64.32
-Neigh   | 0.0028975  | 0.0029137  | 0.0029218  |   0.0 |  0.16
-Comm    | 0.20882    | 0.22752    | 0.25213    |   3.4 | 12.62
-Output  | 0.00058103 | 0.0007953  | 0.0014329  |   0.0 |  0.04
-Modify  | 0.36598    | 0.36908    | 0.37078    |   0.3 | 20.48
-Other   |            | 0.04277    |            |       |  2.37
-
-Nlocal:    250 ave 258 max 239 min
-Histogram: 1 0 0 0 1 0 0 0 1 1
-Nghost:    829 ave 840 max 821 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Neighs:    5250 ave 5360 max 5090 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-
-Total # of neighbors = 21000
-Ave neighs/atom = 21
-Neighbor list builds = 10
-Dangerous builds = 0
-
-# Start Run #3
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-read_restart restart.equil
-  restoring atom style atomic from restart
-  orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
-  1 by 2 by 2 MPI processor grid
-  restoring pair style lj/cubic from restart
-  1000 atoms
-
-neighbor        0.2 bin
-neigh_modify    every 1 delay 0 check yes
-timestep        0.001
-reset_timestep 0
-
-# Pzz = 40.0, drag/damping term off, Nose-Hoover chains
-
-fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0
-
-# Specify reference state from paper, times 1000 atoms
-
-fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
-
-# Add fix energy to output etotal
-
-fix_modify myhug energy yes
-
-# Define output
-
-variable dele  equal f_myhug[1] # energy delta [temperature]
-variable us    equal f_myhug[2] # shock velocity [distance/time]
-variable up    equal f_myhug[3] # particle velocity [distance/time]
-variable pzz   equal pzz  # axial stress
-variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
-variable time equal dt*step
-
-thermo          1000
-thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
-
-fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
-
-run             10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.74754
-  ghost atom cutoff = 1.74754
-  binsize = 0.873769, bins = 8 12 12
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes
-Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 
-       0         0.01     0.014985   -6.3344257   -6.3194407  0.014347835 -0.00026463907    9.8684199            0 -0.0048551516    2.3786668 0.0041061135 
-    1000 0.0078345827  0.011740122    -5.501714   -6.3232649    35.616592    14.888101    8.9677603    -0.833291  0.093891974    16.160626    1.5002802 
-    2000  0.019260469  0.028861813   -5.2936047   -6.2784351    41.771445    17.563018     8.895899   -1.0136922   0.11811779    16.853929     1.687161 
-    3000  0.048111305  0.072094791   -5.3454082   -6.2447367    39.061491    16.137184     8.932261  -0.97142325  0.073850675    16.606004    1.6012602 
-    4000   0.11854629   0.17764161   -5.2071426   -6.3210422    40.843054    16.426156    8.9202992   -1.2915412  0.017621345    16.874925    1.6476105 
-    5000   0.13634167     0.204308   -5.2645153   -6.3135608    39.098316    15.628006    8.9407716   -1.2533534 -0.00067532215    16.688495    1.5948471 
-    6000   0.14222646   0.21312635   -5.1774703   -6.3289809    40.888616    16.260775    8.9214855   -1.3646369 -0.0041713956     16.89472    1.6475159 
-    7000   0.12683662   0.19006468   -5.2679846   -6.2838171    39.084233    15.633883     8.939337   -1.2058972 0.0057260888    16.672835    1.5957701 
-    8000   0.14531516   0.21775476   -5.1737923   -6.3237483    40.861161    16.191124    8.9199968   -1.3677107 -0.0065481979    16.876021    1.6482339 
-    9000   0.12123357   0.18166851   -5.2546748   -6.2570254    39.276123    15.677988    8.9363522   -1.1840191 0.0075191856    16.687414    1.6022039 
-   10000   0.14771416   0.22134967   -5.1833988   -6.3104954    40.578265    16.080163    8.9245634   -1.3484463 -0.0098090911    16.857414    1.6386293 
-Loop time of 1.8702 on 4 procs for 10000 steps with 1000 atoms
-
-Performance: 461983.152 tau/day, 5347.027 timesteps/s
-98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1723     | 1.1812     | 1.1956     |   0.9 | 63.16
-Neigh   | 0.028221   | 0.030409   | 0.035555   |   1.7 |  1.63
-Comm    | 0.22963    | 0.24139    | 0.25155    |   1.6 | 12.91
-Output  | 0.00055218 | 0.00077897 | 0.0014515  |   0.0 |  0.04
-Modify  | 0.37165    | 0.37241    | 0.3732     |   0.1 | 19.91
-Other   |            | 0.04404    |            |       |  2.35
-
-Nlocal:    250 ave 257 max 244 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Nghost:    832.25 ave 840 max 822 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    5144.25 ave 5282 max 4949 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-
-Total # of neighbors = 20577
-Ave neighs/atom = 20.577
-Neighbor list builds = 95
-Dangerous builds = 0
-
-Total wall time: 0:00:05
diff --git a/examples/hugoniostat/log.5Oct16.hugoniostat.g++.1 b/examples/hugoniostat/log.5Oct16.hugoniostat.g++.1
deleted file mode 100644
index 4eea651e8e..0000000000
--- a/examples/hugoniostat/log.5Oct16.hugoniostat.g++.1
+++ /dev/null
@@ -1,110 +0,0 @@
-LAMMPS (5 Oct 2016)
-# This script reproduces stress trajectories from Fig. 1 in
-# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
-#
-# Three thermostatting scenarios are visited: undamped (nodrag),
-# damped (drag) and Nose-Hoover chain (nhchains).
-#
-# The axial and shear stress trajectories are printed to the
-# file "stress_vs_t.dat". For the damped case, the original figure
-# seems to be a plot of 2*tau, rather than tau.
-#
-# The script also demonstrates how to
-# orient a crystal along <110>,
-# and how to use the lj/cubic pair style.
-
-units           lj
-boundary        p p p
-
-atom_style	atomic
-
-# Set up FCC lattice with z axis along <110>
-
-lattice                fcc 1.4142136                        orient x 0 0 1                        orient y 1 -1 0                        orient z 1 1 0
-Lattice spacing in x,y,z = 1.41421 2 2
-
-region         mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
-create_box     1 mycell
-Created orthogonal box = (0 0 0) to (7.07107 10 10)
-  1 by 1 by 1 MPI processor grid
-mass           * 1.0
-create_atoms   1 box
-Created 1000 atoms
-
-# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
-
-pair_style lj/cubic
-pair_coeff * * 1.0 0.8908987
-
-# Relax box dimensions
-
-fix             3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
-
-thermo          100
-thermo_style	custom step temp pe etotal pxx pyy pzz lx ly lz
-
-min_modify      line quadratic
-minimize	0.0 1.0e-6 10000 100000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.84754
-  ghost atom cutoff = 1.84754
-  binsize = 0.923769 -> bins = 8 11 11
-Memory usage per processor = 3.65406 Mbytes
-Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 
-       0            0   -6.2937539   -6.2937539   -2.7722431   -2.7722431   -2.7722431    7.0710677    9.9999999    9.9999999 
-     100            0   -6.3319018   -6.3319018  -0.75971321  -0.75971321  -0.75971321    7.0003571    9.8999999    9.8999999 
-     134            0   -6.3344257   -6.3344257 -4.5005818e-13 -4.9677973e-13 -4.9219424e-13    6.9780266    9.8684199    9.8684199 
-Loop time of 0.0817621 on 1 procs for 134 steps with 1000 atoms
-
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-         -6.2937539309     -6.33442568056     -6.33442568056
-  Force two-norm initial, final = 3395.29 5.83329e-10
-  Force max component initial, final = 1960.27 3.42093e-10
-  Final line search alpha, max atom move = 1 3.42093e-10
-  Iterations, force evaluations = 134 137
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.066955   | 0.066955   | 0.066955   |   0.0 | 81.89
-Neigh   | 0.001004   | 0.001004   | 0.001004   |   0.0 |  1.23
-Comm    | 0.0014298  | 0.0014298  | 0.0014298  |   0.0 |  1.75
-Output  | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 |   0.0 |  0.02
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.01236    |            |       | 15.11
-
-Nlocal:    1000 ave 1000 max 1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1724 ave 1724 max 1724 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    21000 ave 21000 max 21000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 21000
-Ave neighs/atom = 21
-Neighbor list builds = 1
-Dangerous builds = 0
-
-# Define initial velocity
-
-velocity        all create 0.01 87287 mom yes rot yes dist gaussian
-write_restart restart.equil
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.84754
-  ghost atom cutoff = 1.84754
-  binsize = 0.923769 -> bins = 8 11 11
-
-# Start Run #1
-
-log log.nodrag
diff --git a/examples/hugoniostat/log.5Oct16.hugoniostat.g++.4 b/examples/hugoniostat/log.5Oct16.hugoniostat.g++.4
deleted file mode 100644
index 5125160e47..0000000000
--- a/examples/hugoniostat/log.5Oct16.hugoniostat.g++.4
+++ /dev/null
@@ -1,110 +0,0 @@
-LAMMPS (5 Oct 2016)
-# This script reproduces stress trajectories from Fig. 1 in
-# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
-#
-# Three thermostatting scenarios are visited: undamped (nodrag),
-# damped (drag) and Nose-Hoover chain (nhchains).
-#
-# The axial and shear stress trajectories are printed to the
-# file "stress_vs_t.dat". For the damped case, the original figure
-# seems to be a plot of 2*tau, rather than tau.
-#
-# The script also demonstrates how to
-# orient a crystal along <110>,
-# and how to use the lj/cubic pair style.
-
-units           lj
-boundary        p p p
-
-atom_style	atomic
-
-# Set up FCC lattice with z axis along <110>
-
-lattice                fcc 1.4142136                        orient x 0 0 1                        orient y 1 -1 0                        orient z 1 1 0
-Lattice spacing in x,y,z = 1.41421 2 2
-
-region         mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
-create_box     1 mycell
-Created orthogonal box = (0 0 0) to (7.07107 10 10)
-  1 by 2 by 2 MPI processor grid
-mass           * 1.0
-create_atoms   1 box
-Created 1000 atoms
-
-# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
-
-pair_style lj/cubic
-pair_coeff * * 1.0 0.8908987
-
-# Relax box dimensions
-
-fix             3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
-
-thermo          100
-thermo_style	custom step temp pe etotal pxx pyy pzz lx ly lz
-
-min_modify      line quadratic
-minimize	0.0 1.0e-6 10000 100000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.84754
-  ghost atom cutoff = 1.84754
-  binsize = 0.923769 -> bins = 8 11 11
-Memory usage per processor = 3.63062 Mbytes
-Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 
-       0            0   -6.2937539   -6.2937539   -2.7722431   -2.7722431   -2.7722431    7.0710677    9.9999999    9.9999999 
-     100            0   -6.3319018   -6.3319018  -0.75971321  -0.75971321  -0.75971321    7.0003571    9.8999999    9.8999999 
-     134            0   -6.3344257   -6.3344257 -4.5046204e-13 -4.92206e-13 -4.9610344e-13    6.9780266    9.8684199    9.8684199 
-Loop time of 0.0299768 on 4 procs for 134 steps with 1000 atoms
-
-98.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-         -6.2937539309     -6.33442568056     -6.33442568056
-  Force two-norm initial, final = 3395.29 5.80609e-10
-  Force max component initial, final = 1960.27 3.41627e-10
-  Final line search alpha, max atom move = 1 3.41627e-10
-  Iterations, force evaluations = 134 137
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.01485    | 0.017638   | 0.020133   |   1.4 | 58.84
-Neigh   | 0.00022697 | 0.00027376 | 0.00033092 |   0.2 |  0.91
-Comm    | 0.0026414  | 0.0050641  | 0.0078235  |   2.6 | 16.89
-Output  | 1.502e-05  | 1.6749e-05 | 2.0027e-05 |   0.0 |  0.06
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.006985   |            |       | 23.30
-
-Nlocal:    250 ave 305 max 205 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-Nghost:    829 ave 874 max 774 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    5250 ave 6445 max 4305 min
-Histogram: 1 0 0 2 0 0 0 0 0 1
-
-Total # of neighbors = 21000
-Ave neighs/atom = 21
-Neighbor list builds = 1
-Dangerous builds = 0
-
-# Define initial velocity
-
-velocity        all create 0.01 87287 mom yes rot yes dist gaussian
-write_restart restart.equil
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.84754
-  ghost atom cutoff = 1.84754
-  binsize = 0.923769 -> bins = 8 11 11
-
-# Start Run #1
-
-log log.nodrag
diff --git a/examples/in.hBN_shift b/examples/in.hBN_shift
deleted file mode 100644
index b3035dc715..0000000000
--- a/examples/in.hBN_shift
+++ /dev/null
@@ -1,37 +0,0 @@
-# Initialization
-units           metal
-boundary        p p p
-atom_style      charge
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use different molecule ids for each layer of hBN
-# so that inter- and intra-layer
-# interactions can be specified separately
-read_data       hBN-momolayer-5nm.data
-mass            1 10.8110   # boron mass (g/mole) | membrane
-mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate
-
-######################## Potential defition ########################
-pair_style  tersoff shift 0.05
-pair_coeff  * * BNC.tersoff B N
-####################################################################
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-
-#### Simulation settings ####
-timestep  	0.001
-velocity  	all create 300.0 4928459 loop geom
-fix       	thermostat all nve
-
-############# Output ###############
-thermo          100
-thermo_style    custom step etotal pe ke temp
-#thermo_modify   lost warn
-thermo_modify   line one format float %20.16g lost warn
-
-###### Run molecular dynamics ######
-run 		1000
diff --git a/examples/kim/in.kim-ex.melt b/examples/kim/in.kim-ex.melt
index 5cc3dbc61b..200e2c3dcd 100644
--- a/examples/kim/in.kim-ex.melt
+++ b/examples/kim/in.kim-ex.melt
@@ -1,35 +1,35 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
+# the kim-api package are installed.  see the `./lib/kim/README` or
+# `./lib/kim/Install.py` files for details on how to install these
 # example models.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	LennardJones_Ar real
+kim          init LennardJones_Ar real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions Ar
+kim          interactions Ar
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.kim-pm-property b/examples/kim/in.kim-pm-property
index fea1527820..d69879c728 100644
--- a/examples/kim/in.kim-pm-property
+++ b/examples/kim/in.kim-pm-property
@@ -1,34 +1,34 @@
-# kim-property example
+# kim property example
 #
 # For detailed information of this example please refer to:
-# https://openkim.org/doc/evaluation/tutorial-lammps/
+# `https://openkim.org/doc/evaluation/tutorial-lammps/`
 #
 # Description:
 #
-# This example is designed to calculate the cohesive energy corresponding to 
-# the equilibrium FCC lattice constant for 
-# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`  model for 
-# argon.  The material properties computed in LAMMPS are represented as a 
-# standard KIM property instance format. (See 
-# https://openkim.org/doc/schema/properties-framework/ and 
-# https://lammps.sandia.gov/doc/kim_commands.html for further details).
-# Then the created property instance is written to a file named results.edn 
-# using the `kim_property dump` commands.  
+# This example is designed to calculate the cohesive energy corresponding to
+# the equilibrium FCC lattice constant for
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for
+# argon. The material properties computed in LAMMPS are represented as a
+# standard KIM property instance format. (See
+# `https://openkim.org/doc/schema/properties-framework/` and
+# `https://lammps.sandia.gov/doc/kim_commands.html` for further details).
+# Then the created property instance is written to a file named `results.edn`
+# using the `kim property dump` command.
 #
 # Requirement:
-# 
-# This example requires LAMMPS built with the Python 3.6 or later package 
-# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for 
+#
+# This example requires LAMMPS built with the Python 3.6 or later package
+# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for
 # more info on building LAMMPS with the version of Python on your system.
-# After successfully building LAMMPS with Python, you need to install the 
-# kim-property Python package, See the 
-# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for 
+# After successfully building LAMMPS with Python, you need to install the
+# kim-property Python package, See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for
 # further details.
 #
 # This example requires that the KIM Portable Model (PM)
 # `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
-# is installed.  This can be done with the command 
-# `kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
 # If this command does not work, you may need to setup your PATH to find the utility.
 # If you installed the kim-api using the LAMMPS CMake build, you can do the following
 # (where the current working directory is assumed to be the LAMMPS build directory)
@@ -38,14 +38,14 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
 # Initialize interatomic potential (KIM model) and units
 atom_style atomic
 
 # Set the OpenKIM model that will be used
-kim_init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
+kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
 
 # the equilibrium lattice constant for the fcc structure
 variable lattice_constant equal 5.248509056866169
@@ -55,14 +55,14 @@ boundary p p p
 
 # Create an FCC lattice with the lattice spacing
 # using a single conventional (orthogonal) unit cell
-lattice fcc ${lattice_constant}
-region box block 0 1 0 1 0 1 units lattice
-create_box 1 box
+lattice      fcc ${lattice_constant}
+region box   block 0 1 0 1 0 1 units lattice
+create_box   1 box
 create_atoms 1 box
-mass 1 39.948
+mass         1 39.948
 
 # Specify the KIM interactions
-kim_interactions Ar
+kim interactions Ar
 
 # Compute energy
 run 0
@@ -72,10 +72,10 @@ variable natoms       equal "count(all)"
 variable ecohesive    equal "-pe/v_natoms"
 
 # Create a property instance
-kim_property create 1 cohesive-potential-energy-cubic-crystal
+kim property create 1 cohesive-potential-energy-cubic-crystal
 
 # Set all the key-value pairs for this property instance
-kim_property modify 1 key short-name source-value 1 fcc                          &
+kim property modify 1 key short-name source-value 1 fcc                          &
                       key species source-value 1 Ar                              &
                       key a source-value ${lattice_constant}                     &
                             source-unit angstrom                                 &
@@ -88,4 +88,4 @@ kim_property modify 1 key short-name source-value 1 fcc
                                                     source-unit eV
 
 # Dump the results in a file
-kim_property dump "results.edn"
+kim property dump "results.edn"
diff --git a/examples/kim/in.kim-pm-query.melt b/examples/kim/in.kim-pm-query.melt
index fa04d90436..9e1e04000d 100644
--- a/examples/kim/in.kim-pm-query.melt
+++ b/examples/kim/in.kim-pm-query.melt
@@ -1,7 +1,7 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
 # is installed.  This can be done with the command
 #   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
 # If this command does not work, you may need to setup your PATH to find the utility.
@@ -13,34 +13,34 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
 
-lattice		fcc ${a0}
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc ${a0}
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions Si
+kim          interactions Si
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.kim-pm.melt b/examples/kim/in.kim-pm.melt
index 9959a66793..46150d8c54 100644
--- a/examples/kim/in.kim-pm.melt
+++ b/examples/kim/in.kim-pm.melt
@@ -1,7 +1,7 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
 # is installed.  This can be done with the command
 #   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
 # If this command does not work, you may need to setup your PATH to find the utility.
@@ -13,33 +13,33 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions Si
+kim          interactions Si
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.kim-query b/examples/kim/in.kim-query
new file mode 100644
index 0000000000..a0d1379372
--- /dev/null
+++ b/examples/kim/in.kim-query
@@ -0,0 +1,76 @@
+# kim query example
+#
+# Requirement:
+#
+# This example requires LAMMPS is built with KIM package. A requirement for
+# the KIM package, is the KIM API library that must be downloaded from the
+# OpenKIM website and installed before LAMMPS is compiled. The 'kim query'
+# command requires the libcurl library to be installed. See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further
+# details
+#
+# This example requires that the KIM Models
+# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# and
+# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+# are installed.
+#
+# This can be done with the commands
+# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+#
+# If these commands do not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}"
+# Get the lattice contant from a different model
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005)   = ${latconst_1}"
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium hcp crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
+kim   query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
+print "HCP lattice constants = ${latconst_1}, ${latconst_2}"
+clear
+
+
+# -----------------------------------------------
+# Query for KIM models from openkim.org
+# Get all the EAM models that support Al
+# -----------------------------------------------
+kim   query model index get_available_models species=[Al] potential_type=[eam]
+label model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+print "FCC lattice constant (${model}) = ${latconst}"
+next  model
+jump  SELF model_loop
+clear
+
diff --git a/examples/kim/in.kim-sm.melt b/examples/kim/in.kim-sm.melt
index 0ee8e9a857..1c49ead229 100644
--- a/examples/kim/in.kim-sm.melt
+++ b/examples/kim/in.kim-sm.melt
@@ -1,8 +1,8 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the KIM Simulator Model (PM)
-# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# is installed.  This can be done with the command
+# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000`
+# is installed. This can be done with the command
 #   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
 # If this command does not work, you may need to setup your PATH to find the utility.
 # If you installed the kim-api using the LAMMPS CMake build, you can do the following
@@ -13,33 +13,33 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# See https://openkim.org/doc/obtaining-models for alternative options.
+# See `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+kim          init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions O
+kim          interactions O
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.lammps.melt b/examples/kim/in.lammps.melt
index 5792f3a5db..fbedb61985 100644
--- a/examples/kim/in.lammps.melt
+++ b/examples/kim/in.lammps.melt
@@ -1,33 +1,33 @@
 # 3d Lennard-Jones melt
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-units		real
+units        real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0104 3.4000
+pair_style   lj/cut 8.1500
+pair_coeff   1 1 0.0104 3.4000
 
-#pair_style      kim LennardJones_Ar
-#pair_coeff      * * Ar
+#pair_style  kim LennardJones_Ar
+#pair_coeff  * * Ar
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1
new file mode 100644
index 0000000000..da76a296a9
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1
@@ -0,0 +1,127 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the `./lib/kim/README` or
+# `./lib/kim/Install.py` files for details on how to install these
+# example models.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init LennardJones_Ar real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has No mutable parameters.
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003 seconds
+
+kim          interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1153)
+WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1159)
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.450000000000001
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    145069.63            0    164146.22    128015.94 
+     100    95.179703    154939.42            0    164017.94    131602.75 
+Loop time of 2.85673 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.4805     | 2.4805     | 2.4805     |   0.0 | 86.83
+Neigh   | 0.32948    | 0.32948    | 0.32948    |   0.0 | 11.53
+Comm    | 0.012038   | 0.012038   | 0.012038   |   0.0 |  0.42
+Output  | 7.4e-05    | 7.4e-05    | 7.4e-05    |   0.0 |  0.00
+Modify  | 0.023745   | 0.023745   | 0.023745   |   0.0 |  0.83
+Other   |            | 0.01084    |            |       |  0.38
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        19911.0 ave       19911 max       19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.92969
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4
new file mode 100644
index 0000000000..a8f730af56
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4
@@ -0,0 +1,127 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the `./lib/kim/README` or
+# `./lib/kim/Install.py` files for details on how to install these
+# example models.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init LennardJones_Ar real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has No mutable parameters.
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1153)
+WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1159)
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.450000000000001
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    145069.63            0    164146.22    128015.94 
+     100    95.179703    154939.42            0    164017.94    131602.75 
+Loop time of 0.843382 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 10.244 ns/day, 2.343 hours/ns, 118.570 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.71505    | 0.71942    | 0.72345    |   0.4 | 85.30
+Neigh   | 0.089886   | 0.090153   | 0.090611   |   0.1 | 10.69
+Comm    | 0.016342   | 0.020141   | 0.024546   |   2.5 |  2.39
+Output  | 2.4e-05    | 2.625e-05  | 3.2e-05    |   0.0 |  0.00
+Modify  | 0.008197   | 0.0083267  | 0.008504   |   0.1 |  0.99
+Other   |            | 0.005318   |            |       |  0.63
+
+Nlocal:        8000.00 ave        8018 max        7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:        9131.00 ave        9164 max        9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.92969
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1
new file mode 100644
index 0000000000..6cd2f12ac1
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# kim property example
+#
+# For detailed information of this example please refer to:
+# `https://openkim.org/doc/evaluation/tutorial-lammps/`
+#
+# Description:
+#
+# This example is designed to calculate the cohesive energy corresponding to
+# the equilibrium FCC lattice constant for
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for
+# argon. The material properties computed in LAMMPS are represented as a
+# standard KIM property instance format. (See
+# `https://openkim.org/doc/schema/properties-framework/` and
+# `https://lammps.sandia.gov/doc/kim_commands.html` for further details).
+# Then the created property instance is written to a file named `results.edn`
+# using the `kim property dump` command.
+#
+# Requirement:
+#
+# This example requires LAMMPS built with the Python 3.6 or later package
+# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for
+# more info on building LAMMPS with the version of Python on your system.
+# After successfully building LAMMPS with Python, you need to install the
+# kim-property Python package, See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for
+# further details.
+#
+# This example requires that the KIM Portable Model (PM)
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+# Initialize interatomic potential (KIM model) and units
+atom_style atomic
+
+# Set the OpenKIM model that will be used
+kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 3 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | epsilon            | "Double"   | 1
+ 3        | sigma              | "Double"   | 1
+#=== END kim init ============================================
+
+
+# the equilibrium lattice constant for the fcc structure
+variable lattice_constant equal 5.248509056866169
+
+# Periodic boundary conditions along all three dimensions
+boundary p p p
+
+# Create an FCC lattice with the lattice spacing
+# using a single conventional (orthogonal) unit cell
+lattice      fcc ${lattice_constant}
+lattice      fcc 5.24850905686617
+Lattice spacing in x,y,z = 5.2485091 5.2485091 5.2485091
+region box   block 0 1 0 1 0 1 units lattice
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2485091 5.2485091 5.2485091)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 4 atoms
+  create_atoms CPU = 0.000 seconds
+mass         1 39.948
+
+# Specify the KIM interactions
+kim interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+# Compute energy
+run 0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_126566794224_004#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_126566794224_004a} is archived in OpenKIM~\cite{MO_126566794224_004, MD_498634107543_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_126566794224_004.bib}
+\end{document}
+}
+
+@Misc{MO_126566794224_004,
+  author       = {Ellad Tadmor},
+  title        = {{L}ennard-{J}ones model (shifted) for {A}r with parameters from {B}ernardes (1958) (medium precision cutoff) v004},
+  doi          = {10.25950/9f98b989},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model, MO_126566794224_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Misc{MD_498634107543_004,
+  author       = {Ellad Tadmor},
+  title        = {{D}river for the {L}ennard-{J}ones model uniformly shifted to have zero energy at the cutoff radius v004},
+  doi          = {10.25950/bdffd6a6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model Driver, MD_498634107543_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_126566794224_004a,
+  author = {Newton Bernardes},
+  doi = {10.1103/PhysRev.112.1534},
+  issue = {5},
+  journal = {Physical Review},
+  pages = {1534--1539},
+  publisher = {American Physical Society},
+  title = {Theory of Solid {N}e, {A}, {K}r, and {X}e at 0{K}},
+  volume = {112},
+  year = {1958},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.5
+  ghost atom cutoff = 15.5
+  binsize = 7.75, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 15.5
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.119 | 3.119 | 3.119 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0  -0.34602203            0  -0.34602203 0.00061471244 
+Loop time of 3e-05 on 1 procs for 0 steps with 4 atoms
+
+3.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3e-05      |            |       |100.00
+
+Nlocal:        4.00000 ave           4 max           4 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1094.00 ave        1094 max        1094 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      1712.00 ave        1712 max        1712 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1712
+Ave neighs/atom = 428.00000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Get cohesive energy
+variable natoms       equal "count(all)"
+variable ecohesive    equal "-pe/v_natoms"
+
+# Create a property instance
+kim property create 1 cohesive-potential-energy-cubic-crystal
+#=== kim property ===========================================
+
+# Set all the key-value pairs for this property instance
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value ${lattice_constant}                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value 0.0865055084950546                                                        source-unit eV
+#=== kim property ===========================================
+
+# Dump the results in a file
+kim property dump "results.edn"
+#=== kim property ===========================================
+Total wall time: 0:00:00
diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4
new file mode 100644
index 0000000000..0270896de1
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# kim property example
+#
+# For detailed information of this example please refer to:
+# `https://openkim.org/doc/evaluation/tutorial-lammps/`
+#
+# Description:
+#
+# This example is designed to calculate the cohesive energy corresponding to
+# the equilibrium FCC lattice constant for
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for
+# argon. The material properties computed in LAMMPS are represented as a
+# standard KIM property instance format. (See
+# `https://openkim.org/doc/schema/properties-framework/` and
+# `https://lammps.sandia.gov/doc/kim_commands.html` for further details).
+# Then the created property instance is written to a file named `results.edn`
+# using the `kim property dump` command.
+#
+# Requirement:
+#
+# This example requires LAMMPS built with the Python 3.6 or later package
+# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for
+# more info on building LAMMPS with the version of Python on your system.
+# After successfully building LAMMPS with Python, you need to install the
+# kim-property Python package, See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for
+# further details.
+#
+# This example requires that the KIM Portable Model (PM)
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+# Initialize interatomic potential (KIM model) and units
+atom_style atomic
+
+# Set the OpenKIM model that will be used
+kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 3 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | epsilon            | "Double"   | 1
+ 3        | sigma              | "Double"   | 1
+#=== END kim init ============================================
+
+
+# the equilibrium lattice constant for the fcc structure
+variable lattice_constant equal 5.248509056866169
+
+# Periodic boundary conditions along all three dimensions
+boundary p p p
+
+# Create an FCC lattice with the lattice spacing
+# using a single conventional (orthogonal) unit cell
+lattice      fcc ${lattice_constant}
+lattice      fcc 5.24850905686617
+Lattice spacing in x,y,z = 5.2485091 5.2485091 5.2485091
+region box   block 0 1 0 1 0 1 units lattice
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2485091 5.2485091 5.2485091)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 4 atoms
+  create_atoms CPU = 0.001 seconds
+mass         1 39.948
+
+# Specify the KIM interactions
+kim interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+# Compute energy
+run 0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_126566794224_004#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_126566794224_004a} is archived in OpenKIM~\cite{MO_126566794224_004, MD_498634107543_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_126566794224_004.bib}
+\end{document}
+}
+
+@Misc{MO_126566794224_004,
+  author       = {Ellad Tadmor},
+  title        = {{L}ennard-{J}ones model (shifted) for {A}r with parameters from {B}ernardes (1958) (medium precision cutoff) v004},
+  doi          = {10.25950/9f98b989},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model, MO_126566794224_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Misc{MD_498634107543_004,
+  author       = {Ellad Tadmor},
+  title        = {{D}river for the {L}ennard-{J}ones model uniformly shifted to have zero energy at the cutoff radius v004},
+  doi          = {10.25950/bdffd6a6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model Driver, MD_498634107543_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_126566794224_004a,
+  author = {Newton Bernardes},
+  doi = {10.1103/PhysRev.112.1534},
+  issue = {5},
+  journal = {Physical Review},
+  pages = {1534--1539},
+  publisher = {American Physical Society},
+  title = {Theory of Solid {N}e, {A}, {K}r, and {X}e at 0{K}},
+  volume = {112},
+  year = {1958},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.5
+  ghost atom cutoff = 15.5
+  binsize = 7.75, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 15.5
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.165 | 3.165 | 3.165 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0  -0.34602203            0  -0.34602203 0.00061471244 
+Loop time of 1.5e-06 on 4 procs for 0 steps with 4 atoms
+
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.5e-06    |            |       |100.00
+
+Nlocal:        1.00000 ave           1 max           1 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:        935.000 ave         935 max         935 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      428.000 ave         428 max         428 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1712
+Ave neighs/atom = 428.00000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Get cohesive energy
+variable natoms       equal "count(all)"
+variable ecohesive    equal "-pe/v_natoms"
+
+# Create a property instance
+kim property create 1 cohesive-potential-energy-cubic-crystal
+#=== kim property ===========================================
+
+# Set all the key-value pairs for this property instance
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value ${lattice_constant}                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value 0.0865055084950538                                                        source-unit eV
+#=== kim property ===========================================
+
+# Dump the results in a file
+kim property dump "results.edn"
+#=== kim property ===========================================
+Total wall time: 0:00:00
diff --git a/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1
new file mode 100644
index 0000000000..97e81df03e
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable a0 string "4.146581932902336"
+#=== END kim-query ===========================================
+
+
+lattice      fcc ${a0}
+lattice      fcc 4.146581932902336
+Lattice spacing in x,y,z = 4.1465819 4.1465819 4.1465819
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (82.931639 82.931639 82.931639)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.004 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+- OpenKIM query: https://doi.org/10.1063/5.0014267
+
+@Article{karls:bierbaum:2020,
+ author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
+ title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
+ journal = {{T}he {J}ournal of {C}hemical {P}hysics},
+ year =    2020,
+ volume =  153,
+ number =  6,
+ pages =   {064104},
+ doi =     {10.1063/5.0014267}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 41 41 41
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -126084.25            0   -107007.66    1528.8768 
+     100    94.450495   -116016.03            0   -107007.07    2282.2685 
+Loop time of 18.2008 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.475 ns/day, 50.558 hours/ns, 5.494 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 18.058     | 18.058     | 18.058     |   0.0 | 99.21
+Neigh   | 0.097367   | 0.097367   | 0.097367   |   0.0 |  0.53
+Comm    | 0.009271   | 0.009271   | 0.009271   |   0.0 |  0.05
+Output  | 6.1e-05    | 6.1e-05    | 6.1e-05    |   0.0 |  0.00
+Modify  | 0.025469   | 0.025469   | 0.025469   |   0.0 |  0.14
+Other   |            | 0.01084    |            |       |  0.06
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        9667.00 ave        9667 max        9667 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      450192.0 ave      450192 max      450192 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 450192
+Ave neighs/atom = 14.068500
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:21
diff --git a/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4
new file mode 100644
index 0000000000..d0940920d9
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable a0 string "4.146581932902336"
+#=== END kim-query ===========================================
+
+
+lattice      fcc ${a0}
+lattice      fcc 4.146581932902336
+Lattice spacing in x,y,z = 4.1465819 4.1465819 4.1465819
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (82.931639 82.931639 82.931639)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+- OpenKIM query: https://doi.org/10.1063/5.0014267
+
+@Article{karls:bierbaum:2020,
+ author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
+ title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
+ journal = {{T}he {J}ournal of {C}hemical {P}hysics},
+ year =    2020,
+ volume =  153,
+ number =  6,
+ pages =   {064104},
+ doi =     {10.1063/5.0014267}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 41 41 41
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -126084.25            0   -107007.66    1528.8768 
+     100    94.450495   -116016.03            0   -107007.07    2282.2685 
+Loop time of 5.33871 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 1.618 ns/day, 14.830 hours/ns, 18.731 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.244      | 5.2604     | 5.2753     |   0.5 | 98.53
+Neigh   | 0.027617   | 0.027767   | 0.027955   |   0.1 |  0.52
+Comm    | 0.017101   | 0.031947   | 0.04856    |   6.3 |  0.60
+Output  | 3.4e-05    | 4.525e-05  | 5.6e-05    |   0.0 |  0.00
+Modify  | 0.011577   | 0.01165    | 0.011709   |   0.0 |  0.22
+Other   |            | 0.0069     |            |       |  0.13
+
+Nlocal:        8000.00 ave        8029 max        7968 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:        4259.00 ave        4303 max        4202 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      112548.0 ave      113091 max      111995 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+
+Total # of neighbors = 450192
+Ave neighs/atom = 14.068500
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1
new file mode 100644
index 0000000000..0f4752f3fb
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1
@@ -0,0 +1,219 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 44 44 44
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -85249.847            0   -66173.259   -33302.387 
+     100    253.43357    -90346.68            0   -66173.441   -14888.698 
+Loop time of 17.6645 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.489 ns/day, 49.068 hours/ns, 5.661 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 17.553     | 17.553     | 17.553     |   0.0 | 99.37
+Neigh   | 0.063346   | 0.063346   | 0.063346   |   0.0 |  0.36
+Comm    | 0.009667   | 0.009667   | 0.009667   |   0.0 |  0.05
+Output  | 6.6e-05    | 6.6e-05    | 6.6e-05    |   0.0 |  0.00
+Modify  | 0.02711    | 0.02711    | 0.02711    |   0.0 |  0.15
+Other   |            | 0.01088    |            |       |  0.06
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        7760.00 ave        7760 max        7760 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      402352.0 ave      402352 max      402352 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 402352
+Ave neighs/atom = 12.573500
+Neighbor list builds = 4
+Dangerous builds = 0
+Total wall time: 0:00:17
diff --git a/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4
new file mode 100644
index 0000000000..e00b6d76c7
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4
@@ -0,0 +1,219 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 44 44 44
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -85249.847            0   -66173.259   -33302.387 
+     100    253.43357    -90346.68            0   -66173.441   -14888.698 
+Loop time of 4.88034 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 1.770 ns/day, 13.556 hours/ns, 20.490 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.8131     | 4.8235     | 4.8347     |   0.4 | 98.84
+Neigh   | 0.017627   | 0.017731   | 0.017825   |   0.1 |  0.36
+Comm    | 0.013892   | 0.025022   | 0.03536    |   5.0 |  0.51
+Output  | 3.4e-05    | 4.025e-05  | 4.7e-05    |   0.0 |  0.00
+Modify  | 0.008725   | 0.0087775  | 0.008862   |   0.1 |  0.18
+Other   |            | 0.005278   |            |       |  0.11
+
+Nlocal:        8000.00 ave        8014 max        7988 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost:        3374.75 ave        3389 max        3361 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      100588.0 ave      100856 max      100392 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 402352
+Ave neighs/atom = 12.573500
+Neighbor list builds = 4
+Dangerous builds = 0
+Total wall time: 0:00:04
diff --git a/examples/kim/log.10Feb21.in.kim-query.clang.1 b/examples/kim/log.10Feb21.in.kim-query.clang.1
new file mode 100644
index 0000000000..42f216dfc0
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-query.clang.1
@@ -0,0 +1,685 @@
+LAMMPS (10 Feb 2021)
+# kim query example
+#
+# Requirement:
+#
+# This example requires LAMMPS is built with KIM package. A requirement for
+# the KIM package, is the KIM API library that must be downloaded from the
+# OpenKIM website and installed before LAMMPS is compiled. The 'kim query'
+# command requires the libcurl library to be installed. See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further
+# details
+#
+# This example requires that the KIM Models
+# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# and
+# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+# are installed.
+#
+# This can be done with the commands
+# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+#
+# If these commands do not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 6 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | deltaRho           | "Double"   | 1
+ 3        | deltaR             | "Double"   | 1
+ 4        | embeddingData      | "Double"   | 500
+ 5        | rPhiData           | "Double"   | 500
+ 6        | densityData        | "Double"   | 500
+#=== END kim init ============================================
+
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+#=== BEGIN kim-query =========================================
+variable latconst_1 string "4.032082033157349"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}"
+FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349
+# Get the lattice contant from a different model
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+#=== BEGIN kim-query =========================================
+variable latconst_2 string "4.024845376610756"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+#=== BEGIN kim-query =========================================
+variable latconst_1 string "4.032082033157349"
+#=== END kim-query ===========================================
+
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+#=== BEGIN kim-query =========================================
+variable latconst_2 string "4.024845376610756"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005)   = ${latconst_1}"
+FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005)   = 4.032082033157349
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium hcp crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 6 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | deltaRho           | "Double"   | 1
+ 3        | deltaR             | "Double"   | 1
+ 4        | embeddingData      | "Double"   | 10000
+ 5        | rPhiData           | "Double"   | 10000
+ 6        | densityData        | "Double"   | 10000
+#=== END kim init ============================================
+
+kim   query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable latconst_1 string 3.234055244384789
+variable latconst_2 string  5.167650199630013
+#=== END kim-query ===========================================
+
+print "HCP lattice constants = ${latconst_1}, ${latconst_2}"
+HCP lattice constants = 3.234055244384789, 5.167650199630013
+clear
+
+
+# -----------------------------------------------
+# Query for KIM models from openkim.org
+# Get all the EAM models that support Al
+# -----------------------------------------------
+kim   query model index get_available_models species=[Al] potential_type=[eam]
+#=== BEGIN kim-query =========================================
+variable model index "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002"  "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005"  "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005"  "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005"  "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000"  "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000"  "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005"  "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000"  "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000"  "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000"  "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000"  "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005"  "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000"  "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005"  "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005"  "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005"  "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005"  "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005"  "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005"  "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000"  "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000"  "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000"  "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005"  "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005"  "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005"  "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000"  "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000"  "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005"  "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000"  "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005"  "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005"  "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003"  "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003"  "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003"  "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003"  "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002"  "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002"  "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001"  "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001"
+#=== END kim-query ===========================================
+
+label model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082748413087"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002) = 4.032082748413087
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050000071525574"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005) = 4.050000071525574
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049763545393944"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005) = 4.049763545393944
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082033157349"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.869337007403374"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000) = 3.869337007403374
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.987558534741402"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000) = 3.987558534741402
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.031036108732224"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005) = 4.031036108732224
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.03203821182251"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000) = 4.03203821182251
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "9.5"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000) = 9.5
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032073378562927"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000) = 4.032073378562927
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "8.5"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000) = 8.5
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.045270472764969"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005) = 4.045270472764969
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.040926471352577"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000) = 4.040926471352577
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.045259781181811"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005) = 4.045259781181811
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.03330184519291"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005) = 4.03330184519291
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050004702806472"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005) = 4.050004702806472
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.051526293158533"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005) = 4.051526293158533
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049999862909317"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005) = 4.049999862909317
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050000071525574"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005) = 4.050000071525574
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.05000014603138"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000) = 4.05000014603138
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.05000014603138"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000) = 4.05000014603138
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.210718545317654"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000) = 4.210718545317654
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050010219216347"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005) = 4.050010219216347
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049696564674378"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005) = 4.049696564674378
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.024845376610756"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.031999975442885"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000) = 4.031999975442885
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050199627876282"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000) = 4.050199627876282
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050180745124819"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005) = 4.050180745124819
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.081654928624631"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000) = 4.081654928624631
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050000011920929"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005) = 4.050000011920929
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049999445676804"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005) = 4.049999445676804
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_ErcolessiAdams_1994_Al__MO_324507536345_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082714140415"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_ErcolessiAdams_1994_Al__MO_324507536345_003) = 4.032082714140415
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.128871455788613"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003) = 4.128871455788613
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.073718130588532"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003) = 4.073718130588532
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.210700303316115"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003) = 4.210700303316115
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082897424699"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002) = 4.032082897424699
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.03208246231079"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002) = 4.03208246231079
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.994616635143757"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001) = 3.994616635143757
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.994608342647553"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001) = 3.994608342647553
+next  model
+jump  SELF model_loop
+clear
+
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_123629422045_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_123629422045_005a} is archived in OpenKIM~\cite{MO_123629422045_005, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_123629422045_005.bib}
+\end{document}
+}
+
+@Misc{MO_123629422045_005,
+  author       = {Ryan S. Elliott},
+  title        = {{EAM} potential ({LAMMPS} cubic hermite tabulation) for {A}l developed by {E}rcolessi and {A}dams (1994) v005},
+  doi          = {10.25950/7cd2a6ab},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}},
+  keywords     = {OpenKIM, Model, MO_123629422045_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_120291908751_005,
+  author       = {Ryan S. Elliott},
+  title        = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005},
+  doi          = {10.25950/68defa36},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}},
+  keywords     = {OpenKIM, Model Driver, MD_120291908751_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_123629422045_005a,
+  author = {F. Ercolessi and J. B. Adams},
+  doi = {10.1209/0295-5075/26/8/005},
+  journal = {Europhysics Letters},
+  number = {8},
+  pages = {583},
+  title = {Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method},
+  volume = {26},
+  year = {1994},
+}
+- OpenKIM query: https://doi.org/10.1063/5.0014267
+
+@Article{karls:bierbaum:2020,
+ author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
+ title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
+ journal = {{T}he {J}ournal of {C}hemical {P}hysics},
+ year =    2020,
+ volume =  153,
+ number =  6,
+ pages =   {064104},
+ doi =     {10.1063/5.0014267}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_004835508849_000#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_004835508849_000a} is archived in OpenKIM~\cite{MO_004835508849_000, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_004835508849_000.bib}
+\end{document}
+}
+
+@Misc{MO_004835508849_000,
+  author       = {Ellad Tadmor},
+  title        = {{F}innis-{S}inclair potential ({LAMMPS} cubic hermite tabulation) for {Z}r developed by {M}endelev and {A}ckland (2007); version 3 refitted for radiation studies v000},
+  doi          = {10.25950/7b7b5ab5},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}},
+  keywords     = {OpenKIM, Model, MO_004835508849_000},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_120291908751_005,
+  author       = {Ryan S. Elliott},
+  title        = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005},
+  doi          = {10.25950/68defa36},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}},
+  keywords     = {OpenKIM, Model Driver, MD_120291908751_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_004835508849_000a,
+  author = {Mendelev, M. I. and Ackland, G. J.},
+  doi = {10.1080/09500830701191393},
+  journal = {Philosophical Magazine Letters},
+  number = {5},
+  pages = {349-359},
+  title = {Development of an interatomic potential for the simulation of phase transformations in zirconium},
+  volume = {87},
+  year = {2007},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Total wall time: 0:01:59
diff --git a/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1
new file mode 100644
index 0000000000..fef3f5bc96
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1
@@ -0,0 +1,223 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Simulator Model (PM)
+# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000`
+# is installed. This can be done with the command
+#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# See `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+#=== BEGIN kim init ==========================================
+# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# For Simulator             : LAMMPS 28 Feb 2019
+# Running on                : LAMMPS 10 Feb 2021
+#
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+atom_style charge
+neigh_modify one 4000
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003 seconds
+
+kim          interactions O
+#=== BEGIN kim interactions ==================================
+variable kim_periodic equal 1
+pair_style reax/c /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/lmp_control safezone 2.0 mincap 100
+pair_coeff * * /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/ffield.reax.rdx O
+Reading potential file /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/ffield.reax.rdx with DATE: 2010-02-19
+fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/param.qeq
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/SM_107643900657_000#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Simulator Model originally published in \cite{SM_107643900657_000a} is archived in OpenKIM~\cite{SM_107643900657_000, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-SM_107643900657_000.bib}
+\end{document}
+}
+
+@Misc{SM_107643900657_000,
+  author       = {Ellad Tadmor},
+  title        = {{LAMMPS} {R}eax{FF} potential for {RDX} ({C}-{H}-{N}-{O}) systems developed by {S}trachan et al. (2003) v000},
+  doi          = {10.25950/acd3fc89},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/acd3fc89}},
+  keywords     = {OpenKIM, Simulator Model, SM_107643900657_000},
+  publisher    = {OpenKIM},
+  year         = 2019,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{SM_107643900657_000a,
+  author = {Strachan, Alejandro and van Duin, Adri C. T. and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard, William A.},
+  doi = {10.1103/PhysRevLett.91.098301},
+  issue = {9},
+  journal = {Physical Review Letters},
+  month = {Aug},
+  numpages = {4},
+  pages = {098301},
+  publisher = {American Physical Society},
+  title = {Shock Waves in High-Energy Materials: {T}he Initial Chemical Events in Nitramine {RDX}},
+  volume = {91},
+  year = {2003},
+}
+- pair reax/c command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+- fix qeq/reax command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 4000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15, bins = 18 18 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/reax, perpetual, copy from (1)
+      attributes: half, newton off, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 1803.0 | 1803.0 | 1803.0 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -39091.147            0   -20014.559    19501.107 
+     100    63.198252   -26042.062            0   -20014.027    21497.661 
+Loop time of 38.6526 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.224 ns/day, 107.368 hours/ns, 2.587 timesteps/s
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 23.493     | 23.493     | 23.493     |   0.0 | 60.78
+Neigh   | 0.4498     | 0.4498     | 0.4498     |   0.0 |  1.16
+Comm    | 0.020568   | 0.020568   | 0.020568   |   0.0 |  0.05
+Output  | 6.8e-05    | 6.8e-05    | 6.8e-05    |   0.0 |  0.00
+Modify  | 14.677     | 14.677     | 14.677     |   0.0 | 37.97
+Other   |            | 0.01223    |            |       |  0.03
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        26825.0 ave       26825 max       26825 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    3.73924e+06 ave 3.73924e+06 max 3.73924e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3739236
+Ave neighs/atom = 116.85112
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:39
diff --git a/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4
new file mode 100644
index 0000000000..9e9770d71b
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4
@@ -0,0 +1,223 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Simulator Model (PM)
+# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000`
+# is installed. This can be done with the command
+#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# See `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+#=== BEGIN kim init ==========================================
+# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# For Simulator             : LAMMPS 28 Feb 2019
+# Running on                : LAMMPS 10 Feb 2021
+#
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+atom_style charge
+neigh_modify one 4000
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions O
+#=== BEGIN kim interactions ==================================
+variable kim_periodic equal 1
+pair_style reax/c /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/lmp_control safezone 2.0 mincap 100
+pair_coeff * * /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/ffield.reax.rdx O
+Reading potential file /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/ffield.reax.rdx with DATE: 2010-02-19
+fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/param.qeq
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/SM_107643900657_000#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Simulator Model originally published in \cite{SM_107643900657_000a} is archived in OpenKIM~\cite{SM_107643900657_000, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-SM_107643900657_000.bib}
+\end{document}
+}
+
+@Misc{SM_107643900657_000,
+  author       = {Ellad Tadmor},
+  title        = {{LAMMPS} {R}eax{FF} potential for {RDX} ({C}-{H}-{N}-{O}) systems developed by {S}trachan et al. (2003) v000},
+  doi          = {10.25950/acd3fc89},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/acd3fc89}},
+  keywords     = {OpenKIM, Simulator Model, SM_107643900657_000},
+  publisher    = {OpenKIM},
+  year         = 2019,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{SM_107643900657_000a,
+  author = {Strachan, Alejandro and van Duin, Adri C. T. and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard, William A.},
+  doi = {10.1103/PhysRevLett.91.098301},
+  issue = {9},
+  journal = {Physical Review Letters},
+  month = {Aug},
+  numpages = {4},
+  pages = {098301},
+  publisher = {American Physical Society},
+  title = {Shock Waves in High-Energy Materials: {T}he Initial Chemical Events in Nitramine {RDX}},
+  volume = {91},
+  year = {2003},
+}
+- pair reax/c command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+- fix qeq/reax command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 4000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15, bins = 18 18 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/reax, perpetual, copy from (1)
+      attributes: half, newton off, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 630.2 | 630.2 | 630.2 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -39091.147            0   -20014.559    19501.107 
+     100    63.198252   -26042.062            0   -20014.027    21497.661 
+Loop time of 14.1676 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 0.610 ns/day, 39.355 hours/ns, 7.058 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.3935     | 9.3935     | 9.3936     |   0.0 | 66.30
+Neigh   | 0.15786    | 0.15879    | 0.16003    |   0.2 |  1.12
+Comm    | 0.025777   | 0.025906   | 0.025992   |   0.1 |  0.18
+Output  | 2.8e-05    | 3.35e-05   | 4.6e-05    |   0.0 |  0.00
+Modify  | 4.5801     | 4.5814     | 4.5823     |   0.0 | 32.34
+Other   |            | 0.00801    |            |       |  0.06
+
+Nlocal:        8000.00 ave        8010 max        7993 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Nghost:        12605.0 ave       12612 max       12595 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Neighs:    1.00097e+06 ave 1.00187e+06 max  1.0006e+06 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 4003876
+Ave neighs/atom = 125.12113
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:14
diff --git a/examples/kim/log.10Feb21.in.lammps.melt.clang.1 b/examples/kim/log.10Feb21.in.lammps.melt.clang.1
new file mode 100644
index 0000000000..d227f00104
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.lammps.melt.clang.1
@@ -0,0 +1,88 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+units        real
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.002 seconds
+
+pair_style   lj/cut 8.1500
+pair_coeff   1 1 0.0104 3.4000
+
+#pair_style  kim LennardJones_Ar
+#pair_coeff  * * Ar
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    25367.408    6750.7421 
+     100    98.747096    15900.676            0    25319.465    10184.453 
+Loop time of 1.87123 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 4.617 ns/day, 5.198 hours/ns, 53.441 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.686      | 1.686      | 1.686      |   0.0 | 90.10
+Neigh   | 0.14211    | 0.14211    | 0.14211    |   0.0 |  7.59
+Comm    | 0.01013    | 0.01013    | 0.01013    |   0.0 |  0.54
+Output  | 6.3e-05    | 6.3e-05    | 6.3e-05    |   0.0 |  0.00
+Modify  | 0.022686   | 0.022686   | 0.022686   |   0.0 |  1.21
+Other   |            | 0.0102     |            |       |  0.55
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        19911.0 ave       19911 max       19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1960266
+Ave neighs/atom = 61.258313
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/kim/log.10Feb21.in.lammps.melt.clang.4 b/examples/kim/log.10Feb21.in.lammps.melt.clang.4
new file mode 100644
index 0000000000..72384dc895
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.lammps.melt.clang.4
@@ -0,0 +1,88 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+units        real
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+pair_style   lj/cut 8.1500
+pair_coeff   1 1 0.0104 3.4000
+
+#pair_style  kim LennardJones_Ar
+#pair_coeff  * * Ar
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    25367.408    6750.7421 
+     100    98.747096    15900.676            0    25319.465    10184.453 
+Loop time of 0.532082 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 16.238 ns/day, 1.478 hours/ns, 187.941 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.46077    | 0.46347    | 0.46621    |   0.3 | 87.10
+Neigh   | 0.038499   | 0.038599   | 0.038759   |   0.0 |  7.25
+Comm    | 0.01395    | 0.016623   | 0.019377   |   1.7 |  3.12
+Output  | 3.1e-05    | 3.675e-05  | 4.7e-05    |   0.0 |  0.01
+Modify  | 0.00787    | 0.007971   | 0.008083   |   0.1 |  1.50
+Other   |            | 0.005382   |            |       |  1.01
+
+Nlocal:        8000.00 ave        8012 max        7989 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Nghost:        9131.00 ave        9142 max        9119 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:        490066.0 ave      491443 max      489273 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 1960266
+Ave neighs/atom = 61.258313
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1
deleted file mode 100644
index 17fa1bc534..0000000000
--- a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1
+++ /dev/null
@@ -1,107 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	LennardJones_Ar real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.004321 secs
-
-kim_interactions Ar
-#=== BEGIN kim_interactions ==================================
-pair_style kim LennardJones_Ar
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-pair_coeff * * Ar 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    145069.63            0    164146.22    128015.94 
-     100    95.179703    154939.42            0    164017.94    131602.75 
-Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.0502     | 3.0502     | 3.0502     |   0.0 | 87.59
-Neigh   | 0.3646     | 0.3646     | 0.3646     |   0.0 | 10.47
-Comm    | 0.01783    | 0.01783    | 0.01783    |   0.0 |  0.51
-Output  | 6.8e-05    | 6.8e-05    | 6.8e-05    |   0.0 |  0.00
-Modify  | 0.034349   | 0.034349   | 0.034349   |   0.0 |  0.99
-Other   |            | 0.01547    |            |       |  0.44
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4
deleted file mode 100644
index 8e076815fc..0000000000
--- a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4
+++ /dev/null
@@ -1,113 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	LennardJones_Ar real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.000989 secs
-
-kim_interactions Ar
-#=== BEGIN kim_interactions ==================================
-pair_style kim LennardJones_Ar
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-pair_coeff * * Ar 
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    145069.63            0    164146.22    128015.94 
-     100    95.179703    154939.42            0    164017.94    131602.75 
-Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.76434    | 0.76847    | 0.77207    |   0.3 | 83.12
-Neigh   | 0.09089    | 0.094446   | 0.099911   |   1.1 | 10.22
-Comm    | 0.038599   | 0.044759   | 0.051381   |   2.1 |  4.84
-Output  | 3.5e-05    | 4e-05      | 4.9e-05    |   0.0 |  0.00
-Modify  | 0.009396   | 0.009685   | 0.009941   |   0.2 |  1.05
-Other   |            | 0.00709    |            |       |  0.77
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1
deleted file mode 100644
index 1ca44c98ef..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1
+++ /dev/null
@@ -1,124 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
-#=== BEGIN kim-query =========================================
-variable a0 string 4.146581932902336
-#=== END kim-query ===========================================
-
-
-lattice		fcc ${a0}
-lattice		fcc 4.146581932902336
-Lattice spacing in x,y,z = 4.14658 4.14658 4.14658
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.005415 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 41 41 41
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -126084.25            0   -107007.66    1528.8768 
-     100    94.450495   -116016.03            0   -107007.07    2282.2685 
-Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 74.446     | 74.446     | 74.446     |   0.0 | 99.79
-Neigh   | 0.096611   | 0.096611   | 0.096611   |   0.0 |  0.13
-Comm    | 0.014594   | 0.014594   | 0.014594   |   0.0 |  0.02
-Output  | 7.9e-05    | 7.9e-05    | 7.9e-05    |   0.0 |  0.00
-Modify  | 0.03454    | 0.03454    | 0.03454    |   0.0 |  0.05
-Other   |            | 0.01396    |            |       |  0.02
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    9667 ave 9667 max 9667 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  450192 ave 450192 max 450192 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 450192
-Ave neighs/atom = 14.0685
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:01:16
diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4
deleted file mode 100644
index 8c4148ce15..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4
+++ /dev/null
@@ -1,124 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
-#=== BEGIN kim-query =========================================
-variable a0 string 4.146581932902336
-#=== END kim-query ===========================================
-
-
-lattice		fcc ${a0}
-lattice		fcc 4.146581932902336
-Lattice spacing in x,y,z = 4.14658 4.14658 4.14658
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.000946 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 41 41 41
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -126084.25            0   -107007.66    1528.8768 
-     100    94.450495   -116016.03            0   -107007.07    2282.2685 
-Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 18.78      | 18.855     | 18.937     |   1.5 | 98.83
-Neigh   | 0.026047   | 0.026274   | 0.0266     |   0.1 |  0.14
-Comm    | 0.09039    | 0.17196    | 0.24675    |  15.9 |  0.90
-Output  | 3.9e-05    | 4.975e-05  | 6.1e-05    |   0.0 |  0.00
-Modify  | 0.015667   | 0.015819   | 0.016008   |   0.1 |  0.08
-Other   |            | 0.01008    |            |       |  0.05
-
-Nlocal:    8000 ave 8029 max 7968 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Nghost:    4259 ave 4303 max 4202 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  112548 ave 113091 max 111995 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-
-Total # of neighbors = 450192
-Ave neighs/atom = 14.0685
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:20
diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1
deleted file mode 100644
index f5845d7fc4..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1
+++ /dev/null
@@ -1,118 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.003591 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 44 44 44
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -85249.847            0   -66173.259   -33302.387 
-     100    253.43357    -90346.68            0   -66173.441   -14888.698 
-Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 74.118     | 74.118     | 74.118     |   0.0 | 99.83
-Neigh   | 0.069623   | 0.069623   | 0.069623   |   0.0 |  0.09
-Comm    | 0.0137     | 0.0137     | 0.0137     |   0.0 |  0.02
-Output  | 7.6e-05    | 7.6e-05    | 7.6e-05    |   0.0 |  0.00
-Modify  | 0.031883   | 0.031883   | 0.031883   |   0.0 |  0.04
-Other   |            | 0.01433    |            |       |  0.02
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    7760 ave 7760 max 7760 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  402352 ave 402352 max 402352 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 402352
-Ave neighs/atom = 12.5735
-Neighbor list builds = 4
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:01:14
diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4
deleted file mode 100644
index 0b4632b999..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4
+++ /dev/null
@@ -1,118 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.000997 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 44 44 44
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -85249.847            0   -66173.259   -33302.387 
-     100    253.43357    -90346.68            0   -66173.441   -14888.698 
-Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 18.81      | 18.838     | 18.883     |   0.6 | 99.00
-Neigh   | 0.018598   | 0.01914    | 0.020732   |   0.7 |  0.10
-Comm    | 0.10341    | 0.1475     | 0.17393    |   7.1 |  0.78
-Output  | 6e-05      | 6.225e-05  | 6.7e-05    |   0.0 |  0.00
-Modify  | 0.014839   | 0.014925   | 0.015047   |   0.1 |  0.08
-Other   |            | 0.008997   |            |       |  0.05
-
-Nlocal:    8000 ave 8014 max 7988 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-Nghost:    3374.75 ave 3389 max 3361 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  100588 ave 100856 max 100392 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-
-Total # of neighbors = 402352
-Ave neighs/atom = 12.5735
-Neighbor list builds = 4
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:19
diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1
deleted file mode 100644
index 1b77e58a3a..0000000000
--- a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1
+++ /dev/null
@@ -1,71 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Simulator Model (PM)
-# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# See https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
-#=== BEGIN kim-init ==========================================
-# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# For Simulator             : LAMMPS 28 Feb 2019
-# Running on                : LAMMPS 7 Aug 2019
-#
-units real
-atom_style charge
-neigh_modify one 4000
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.003447 secs
-
-kim_interactions O
-#=== BEGIN kim_interactions ==================================
-pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
-ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262)
-Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
---------------------------------------------------------------------------
-Primary job  terminated normally, but 1 process returned
-a non-zero exit code. Per user-direction, the job has been aborted.
---------------------------------------------------------------------------
---------------------------------------------------------------------------
-mpirun detected that one or more processes exited with non-zero status, thus causing
-the job to be terminated. The first process to do so was:
-
-  Process name: [[33054,1],0]
-  Exit code:    1
---------------------------------------------------------------------------
diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4
deleted file mode 100644
index 72b62beffb..0000000000
--- a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4
+++ /dev/null
@@ -1,60 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Simulator Model (PM)
-# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# See https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
-#=== BEGIN kim-init ==========================================
-# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# For Simulator             : LAMMPS 28 Feb 2019
-# Running on                : LAMMPS 7 Aug 2019
-#
-units real
-atom_style charge
-neigh_modify one 4000
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.001307 secs
-
-kim_interactions O
-#=== BEGIN kim_interactions ==================================
-pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100
-ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262)
-Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100
diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1
deleted file mode 100644
index f697504777..0000000000
--- a/examples/kim/log.7Aug19.in.lammps.melt.clang.1
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-units		real
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.003037 secs
-
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0104 3.4000
-
-#pair_style      kim LennardJones_Ar
-#pair_coeff      * * Ar
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    25367.408    6750.7421 
-     100    98.747096    15900.676            0    25319.465    10184.453 
-Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s
-97.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.1895     | 2.1895     | 2.1895     |   0.0 | 89.82
-Neigh   | 0.17546    | 0.17546    | 0.17546    |   0.0 |  7.20
-Comm    | 0.021001   | 0.021001   | 0.021001   |   0.0 |  0.86
-Output  | 7.9e-05    | 7.9e-05    | 7.9e-05    |   0.0 |  0.00
-Modify  | 0.034253   | 0.034253   | 0.034253   |   0.0 |  1.41
-Other   |            | 0.01735    |            |       |  0.71
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1960266
-Ave neighs/atom = 61.2583
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4
deleted file mode 100644
index 2d25348b06..0000000000
--- a/examples/kim/log.7Aug19.in.lammps.melt.clang.4
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-units		real
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.001194 secs
-
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0104 3.4000
-
-#pair_style      kim LennardJones_Ar
-#pair_coeff      * * Ar
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    25367.408    6750.7421 
-     100    98.747096    15900.676            0    25319.465    10184.453 
-Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s
-98.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.57617    | 0.5835     | 0.59084    |   0.9 | 80.34
-Neigh   | 0.046682   | 0.047783   | 0.048641   |   0.3 |  6.58
-Comm    | 0.065469   | 0.071509   | 0.07899    |   2.3 |  9.85
-Output  | 3.9e-05    | 4.6e-05    | 6.1e-05    |   0.0 |  0.01
-Modify  | 0.013205   | 0.01363    | 0.014044   |   0.3 |  1.88
-Other   |            | 0.009775   |            |       |  1.35
-
-Nlocal:    8000 ave 8012 max 7989 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-Nghost:    9131 ave 9142 max 9119 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    490066 ave 491443 max 489273 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-
-Total # of neighbors = 1960266
-Ave neighs/atom = 61.2583
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/msst/in.msst b/examples/msst/in.msst
index d9fee2977e..243d229c79 100644
--- a/examples/msst/in.msst
+++ b/examples/msst/in.msst
@@ -36,15 +36,12 @@ unfix		 2
 # MSST fix
 fix		msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 
 
-# this is needed to make etotal equal the MSST conserved quantity  
-fix_modify msst energy yes
-
 variable dhug equal f_msst[1]
 variable dray equal f_msst[2]
 variable lgr_vel equal f_msst[3]
 variable lgr_pos equal f_msst[4]
 
-thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal &
+thermo_style custom step temp ke pe lx ly lz pxx pyy pzz econserve &
 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
 
 #dump		id all atom 50 dump.msst
diff --git a/examples/msst/log.30Jun20.msst.g++.1 b/examples/msst/log.08Feb21.msst.g++.1
similarity index 67%
rename from examples/msst/log.30Jun20.msst.g++.1
rename to examples/msst/log.08Feb21.msst.g++.1
index 1e0e083620..a2964b6955 100644
--- a/examples/msst/log.30Jun20.msst.g++.1
+++ b/examples/msst/log.08Feb21.msst.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (30 Jun 2020)
+LAMMPS (24 Dec 2020)
   using 1 OpenMP thread(s) per MPI task
 # LJ test of msst shock dynamics
 
@@ -10,18 +10,18 @@ atom_style	atomic
 timestep        1e-03
 
 lattice		fcc 5.3589
-Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
+Lattice spacing in x,y,z = 5.3589000 5.3589000 5.3589000
 
 ## Specify the box as a given number of unit cells.
 region		box1 block 0 18 0 18 0 18 units lattice
 
 ## Instantiate the system.
 create_box	1 box1
-Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (96.460200 96.460200 96.460200)
   1 by 1 by 1 MPI processor grid
 create_atoms    1 region box1
 Created 23328 atoms
-  create_atoms CPU = 0.007 seconds
+  create_atoms CPU = 0.012 seconds
 
 mass		1 40.00
 
@@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press
       80    300.28534    -1056.589            0   -151.15321    8324.8812 
       90    305.83368   -1073.3097            0   -151.14426    8175.2478 
      100    304.06857   -1067.9843            0   -151.14112     8191.234 
-Loop time of 3.62419 on 1 procs for 100 steps with 23328 atoms
+Loop time of 8.29437 on 1 procs for 100 steps with 23328 atoms
 
-Performance: 4.768 ns/day, 5.034 hours/ns, 27.592 timesteps/s
+Performance: 2.083 ns/day, 11.520 hours/ns, 12.056 timesteps/s
 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.4606     | 3.4606     | 3.4606     |   0.0 | 95.49
-Neigh   | 0.065469   | 0.065469   | 0.065469   |   0.0 |  1.81
-Comm    | 0.030757   | 0.030757   | 0.030757   |   0.0 |  0.85
-Output  | 0.0024359  | 0.0024359  | 0.0024359  |   0.0 |  0.07
-Modify  | 0.049582   | 0.049582   | 0.049582   |   0.0 |  1.37
-Other   |            | 0.01537    |            |       |  0.42
+Pair    | 7.9896     | 7.9896     | 7.9896     |   0.0 | 96.33
+Neigh   | 0.13503    | 0.13503    | 0.13503    |   0.0 |  1.63
+Comm    | 0.053102   | 0.053102   | 0.053102   |   0.0 |  0.64
+Output  | 0.0035691  | 0.0035691  | 0.0035691  |   0.0 |  0.04
+Modify  | 0.091417   | 0.091417   | 0.091417   |   0.0 |  1.10
+Other   |            | 0.02167    |            |       |  0.26
 
-Nlocal:    23328.0 ave 23328.0 max 23328.0 min
+Nlocal:        23328.0 ave       23328 max       23328 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    22235.0 ave 22235.0 max 22235.0 min
+Nghost:        22235.0 ave       22235 max       22235 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2183715.0 ave 2183715.0 max 2183715.0 min
+Neighs:    2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 2183715
-Ave neighs/atom = 93.60918209876543
+Ave neighs/atom = 93.609182
 Neighbor list builds = 1
 Dangerous builds = 0
 unfix		 2
@@ -102,15 +102,12 @@ MSST parameters:
   Initial volume calculated on first step
   Initial energy calculated on first step
 
-# this is needed to make etotal equal the MSST conserved quantity
-fix_modify msst energy yes
-
 variable dhug equal f_msst[1]
 variable dray equal f_msst[2]
 variable lgr_vel equal f_msst[3]
 variable lgr_pos equal f_msst[4]
 
-thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
+thermo_style custom step temp ke pe lx ly lz pxx pyy pzz econserve 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
 
 #dump		id all atom 50 dump.msst
 
@@ -126,42 +123,42 @@ Fix MSST p0 = 8106.7886
 Fix MSST e0 = -151.14112
 Fix MSST initial strain rate of -0.032011238 established by reducing temperature by factor of 0.01
 Per MPI rank memory allocation (min/avg/max) = 18.98 | 18.98 | 18.98 Mbytes
-Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
-     100    301.02788    907.67474   -1058.8159      96.4602      96.4602      96.4602    8242.1214    8202.9779    8095.8693   -151.14112    1.5203428   -10.919311            0            0    9.1684318 
-     110    297.71411    897.68288   -1048.8859      96.4602      96.4602    96.399397    8347.6253    8303.7121    8220.7572   -151.20299     1.439058    28.652258  0.017649501  -0.55980494    5.7336721 
-     120    295.64308    891.43821     -1042.72      96.4602      96.4602    96.340496    8431.6742    8379.2441    8331.5304   -151.28174    1.3655893    56.776734  0.034747125    -1.119263    2.3808018 
-     130    296.02228     892.5816   -1043.9407      96.4602      96.4602    96.283468    8456.2492    8412.6368    8392.5853   -151.35912    1.2945465    37.811981   0.05130089   -1.6783851  -0.87840575 
-     140    298.19024    899.11855   -1050.5482      96.4602      96.4602    96.228236    8430.5151    8415.6802    8414.2537   -151.42965    1.2243399    -18.01985  0.067333442   -2.2371818   -4.0330712 
-     150    300.86421    907.18122   -1058.6966      96.4602      96.4602    96.174681    8399.4697    8396.2236    8420.9004   -151.51534    1.1598278     -86.5197  0.082879112   -2.7956634   -7.0824881 
-     160    303.34119    914.64996   -1066.2388      96.4602      96.4602    96.122673    8388.3438    8360.5024     8428.751   -151.58881    1.0977647   -151.64553  0.097975827    -3.353839   -10.033902 
-     170    304.87769    919.28288    -1070.961      96.4602      96.4602    96.072088    8408.8694    8333.4337    8449.5665   -151.67812     1.044322   -201.80899   0.11265931   -3.9117174   -12.897768 
-     180       304.99    919.62151   -1071.3588      96.4602      96.4602    96.022824    8461.5542    8343.1436    8484.9824   -151.73733   0.99203387   -235.51793   0.12695926   -4.4693063   -15.685622 
-     190     305.1148    919.99782   -1071.7807      96.4602      96.4602      95.9748    8498.7562    8371.4217    8514.4473   -151.78288   0.93937416   -273.43964    0.1408996   -5.0266132   -18.403999 
-     200    306.45829     924.0488   -1075.8787      96.4602      96.4602    95.927931    8488.9509    8385.2408    8529.6443   -151.82991   0.88654815   -324.00777   0.15450451    -5.583645   -21.055149 
-Loop time of 7.9807 on 1 procs for 100 steps with 23328 atoms
+Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz Econserve v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
+     100    301.02788    907.67474   -1067.9843      96.4602      96.4602      96.4602    8242.1214    8202.9779    8095.8693   -151.14112    1.5203428   -10.919311            0            0    9.1684318 
+     110    297.71411    897.68288   -1054.6195      96.4602      96.4602    96.399397    8347.6253    8303.7121    8220.7572   -151.20299     1.439058    28.652258  0.017649501  -0.55980494    5.7336721 
+     120    295.64308    891.43821   -1045.1008      96.4602      96.4602    96.340496    8431.6742    8379.2441    8331.5304   -151.28174    1.3655893    56.776734  0.034747125    -1.119263    2.3808018 
+     130    296.02228     892.5816   -1043.0623      96.4602      96.4602    96.283468    8456.2492    8412.6368    8392.5853   -151.35912    1.2945465    37.811981   0.05130089   -1.6783851  -0.87840575 
+     140    298.19024    899.11855   -1046.5151      96.4602      96.4602    96.228236    8430.5151    8415.6802    8414.2537   -151.42965    1.2243399    -18.01985  0.067333442   -2.2371818   -4.0330712 
+     150    300.86421    907.18122   -1051.6141      96.4602      96.4602    96.174681    8399.4697    8396.2236    8420.9004   -151.51534    1.1598278     -86.5197  0.082879112   -2.7956634   -7.0824881 
+     160    303.34119    914.64996   -1056.2049      96.4602      96.4602    96.122673    8388.3438    8360.5024     8428.751   -151.58881    1.0977647   -151.64553  0.097975827    -3.353839   -10.033902 
+     170    304.87769    919.28288   -1058.0632      96.4602      96.4602    96.072088    8408.8694    8333.4337    8449.5665   -151.67812     1.044322   -201.80899   0.11265931   -3.9117174   -12.897768 
+     180       304.99    919.62151   -1055.6732      96.4602      96.4602    96.022824    8461.5542    8343.1436    8484.9824   -151.73733   0.99203387   -235.51793   0.12695926   -4.4693063   -15.685622 
+     190     305.1148    919.99782   -1053.3767      96.4602      96.4602      95.9748    8498.7562    8371.4217    8514.4473   -151.78288   0.93937416   -273.43964    0.1408996   -5.0266132   -18.403999 
+     200    306.45829     924.0488   -1054.8236      96.4602      96.4602    95.927931    8488.9509    8385.2408    8529.6443   -151.82991   0.88654815   -324.00777   0.15450451    -5.583645   -21.055149 
+Loop time of 13.2508 on 1 procs for 100 steps with 23328 atoms
 
-Performance: 2.165 ns/day, 11.084 hours/ns, 12.530 timesteps/s
+Performance: 1.304 ns/day, 18.404 hours/ns, 7.547 timesteps/s
 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 6.8295     | 6.8295     | 6.8295     |   0.0 | 85.58
-Neigh   | 0.13211    | 0.13211    | 0.13211    |   0.0 |  1.66
-Comm    | 0.032946   | 0.032946   | 0.032946   |   0.0 |  0.41
-Output  | 0.02301    | 0.02301    | 0.02301    |   0.0 |  0.29
-Modify  | 0.94857    | 0.94857    | 0.94857    |   0.0 | 11.89
-Other   |            | 0.01452    |            |       |  0.18
+Pair    | 11.716     | 11.716     | 11.716     |   0.0 | 88.41
+Neigh   | 0.26843    | 0.26843    | 0.26843    |   0.0 |  2.03
+Comm    | 0.056694   | 0.056694   | 0.056694   |   0.0 |  0.43
+Output  | 0.029758   | 0.029758   | 0.029758   |   0.0 |  0.22
+Modify  | 1.1599     | 1.1599     | 1.1599     |   0.0 |  8.75
+Other   |            | 0.02035    |            |       |  0.15
 
-Nlocal:    23328.0 ave 23328.0 max 23328.0 min
+Nlocal:        23328.0 ave       23328 max       23328 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    22205.0 ave 22205.0 max 22205.0 min
+Nghost:        22205.0 ave       22205 max       22205 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2183494.0 ave 2183494.0 max 2183494.0 min
+Neighs:    2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 2183494
-Ave neighs/atom = 93.5997085048011
+Ave neighs/atom = 93.599709
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:11
+Total wall time: 0:00:22
diff --git a/examples/msst/log.30Jun20.msst.g++.4 b/examples/msst/log.08Feb21.msst.g++.4
similarity index 66%
rename from examples/msst/log.30Jun20.msst.g++.4
rename to examples/msst/log.08Feb21.msst.g++.4
index a98b957b50..7b5425d8a4 100644
--- a/examples/msst/log.30Jun20.msst.g++.4
+++ b/examples/msst/log.08Feb21.msst.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (30 Jun 2020)
+LAMMPS (24 Dec 2020)
   using 1 OpenMP thread(s) per MPI task
 # LJ test of msst shock dynamics
 
@@ -10,18 +10,18 @@ atom_style	atomic
 timestep        1e-03
 
 lattice		fcc 5.3589
-Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
+Lattice spacing in x,y,z = 5.3589000 5.3589000 5.3589000
 
 ## Specify the box as a given number of unit cells.
 region		box1 block 0 18 0 18 0 18 units lattice
 
 ## Instantiate the system.
 create_box	1 box1
-Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (96.460200 96.460200 96.460200)
   1 by 2 by 2 MPI processor grid
 create_atoms    1 region box1
 Created 23328 atoms
-  create_atoms CPU = 0.003 seconds
+  create_atoms CPU = 0.080 seconds
 
 mass		1 40.00
 
@@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press
       80    299.37658   -1053.8476            0    -151.1519    8352.9467 
       90    304.24026   -1068.4941            0   -151.13319    8218.1594 
      100     301.9683   -1061.6332            0   -151.12284    8244.1277 
-Loop time of 0.995305 on 4 procs for 100 steps with 23328 atoms
+Loop time of 5.66225 on 4 procs for 100 steps with 23328 atoms
 
-Performance: 17.362 ns/day, 1.382 hours/ns, 100.472 timesteps/s
-98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 3.052 ns/day, 7.864 hours/ns, 17.661 timesteps/s
+78.0% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.88957    | 0.90144    | 0.91686    |   1.1 | 90.57
-Neigh   | 0.016824   | 0.016945   | 0.017106   |   0.1 |  1.70
-Comm    | 0.039949   | 0.054853   | 0.068734   |   4.8 |  5.51
-Output  | 0.00076342 | 0.0010425  | 0.0018687  |   1.5 |  0.10
-Modify  | 0.012839   | 0.012946   | 0.013153   |   0.1 |  1.30
-Other   |            | 0.008074   |            |       |  0.81
+Pair    | 2.6416     | 2.7792     | 2.9335     |   6.4 | 49.08
+Neigh   | 0.029522   | 0.037458   | 0.054701   |   5.3 |  0.66
+Comm    | 2.1998     | 2.4099     | 2.5822     |   8.8 | 42.56
+Output  | 0.10457    | 0.10816    | 0.11265    |   1.0 |  1.91
+Modify  | 0.023462   | 0.033517   | 0.044696   |   4.9 |  0.59
+Other   |            | 0.294      |            |       |  5.19
 
-Nlocal:    5832.0 ave 5850.0 max 5813.0 min
+Nlocal:        5832.00 ave        5850 max        5813 min
 Histogram: 1 0 0 0 1 1 0 0 0 1
-Nghost:    10571.0 ave 10590.0 max 10553.0 min
+Nghost:        10571.0 ave       10590 max       10553 min
 Histogram: 1 0 0 0 1 1 0 0 0 1
-Neighs:    545761.75 ave 548069.0 max 543643.0 min
+Neighs:        545762.0 ave      548069 max      543643 min
 Histogram: 1 0 0 1 0 1 0 0 0 1
 
 Total # of neighbors = 2183047
-Ave neighs/atom = 93.58054698216735
+Ave neighs/atom = 93.580547
 Neighbor list builds = 1
 Dangerous builds = 0
 unfix		 2
@@ -102,15 +102,12 @@ MSST parameters:
   Initial volume calculated on first step
   Initial energy calculated on first step
 
-# this is needed to make etotal equal the MSST conserved quantity
-fix_modify msst energy yes
-
 variable dhug equal f_msst[1]
 variable dray equal f_msst[2]
 variable lgr_vel equal f_msst[3]
 variable lgr_pos equal f_msst[4]
 
-thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
+thermo_style custom step temp ke pe lx ly lz pxx pyy pzz econserve 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
 
 #dump		id all atom 50 dump.msst
 
@@ -126,42 +123,42 @@ Fix MSST p0 = 8186.2393
 Fix MSST e0 = -151.12284
 Fix MSST initial strain rate of -0.031900492 established by reducing temperature by factor of 0.01
 Per MPI rank memory allocation (min/avg/max) = 8.535 | 8.535 | 8.535 Mbytes
-Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
-     100    298.94862    901.40524   -1052.5281      96.4602      96.4602      96.4602    8270.9151    8253.4662    8175.4946   -151.12284    1.5098415   -10.744684            0            0    9.1051034 
-     110    296.49826    894.01679    -1045.224      96.4602      96.4602    96.399609    8338.4937    8340.5504    8294.9909   -151.20723    1.4327442     23.73173  0.017588167  -0.55980562    5.6560557 
-     120    295.97607    892.44225   -1043.7239      96.4602      96.4602    96.340904    8377.6797     8385.921    8378.3042   -151.28169    1.3584606    24.672199  0.034628719   -1.1192655    2.2953307 
-     130    297.34893    896.58179    -1047.945      96.4602      96.4602    96.284029    8379.2516    8394.8806    8416.2669   -151.36322    1.2881444   -17.170168  0.051138087   -1.6783905  -0.96527961 
-     140    299.71946    903.72952   -1055.1787      96.4602      96.4602     96.22888    8357.0358    8388.6743    8424.3188   -151.44922     1.221125   -86.501161  0.067146366   -2.2371908   -4.1195182 
-     150    301.79241    909.97998   -1061.4976      96.4602      96.4602    96.175327    8332.7118    8393.7027    8434.6177   -151.51765    1.1560248   -151.34689  0.082691635   -2.7956762    -7.172084 
-     160    303.18249    914.17141   -1065.7667      96.4602      96.4602    96.123244    8321.1154    8413.1248    8454.5596   -151.59527    1.0977348    -204.4864  0.097810061   -3.3538554   -10.134387 
-     170    304.34089    917.66428   -1069.3198      96.4602      96.4602    96.072522    8327.6227    8431.1177      8467.92   -151.65554    1.0390628   -262.29751   0.11253339   -3.9117366    -13.01442 
-     180    305.86343    922.25514   -1073.9633      96.4602      96.4602    96.023049    8345.1853    8432.5201    8461.3276   -151.70813   0.97863988   -338.30793   0.12689398   -4.4693274   -15.815462 
-     190    307.44054    927.01052   -1078.7892      96.4602      96.4602      95.9747    8368.4081    8427.5109     8450.584   -151.77867   0.92329631   -416.89333    0.1409285   -5.0266346   -18.541801 
-     200    308.43619    930.01265   -1081.8521      96.4602      96.4602    95.927349    8393.2058    8443.1265    8454.6733   -151.83947    0.8723277   -479.24592    0.1546734   -5.5836644    -21.20378 
-Loop time of 2.16596 on 4 procs for 100 steps with 23328 atoms
+Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz Econserve v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
+     100    298.94862    901.40524   -1061.6332      96.4602      96.4602      96.4602    8270.9151    8253.4662    8175.4946   -151.12284    1.5098415   -10.744684            0            0    9.1051034 
+     110    296.49826    894.01679   -1050.8801      96.4602      96.4602    96.399609    8338.4937    8340.5504    8294.9909   -151.20723    1.4327442     23.73173  0.017588167  -0.55980562    5.6560557 
+     120    295.97607    892.44225   -1046.0193      96.4602      96.4602    96.340904    8377.6797     8385.921    8378.3042   -151.28169    1.3584606    24.672199  0.034628719   -1.1192655    2.2953307 
+     130    297.34893    896.58179   -1046.9797      96.4602      96.4602    96.284029    8379.2516    8394.8806    8416.2669   -151.36322    1.2881444   -17.170168  0.051138087   -1.6783905  -0.96527961 
+     140    299.71946    903.72952   -1051.0592      96.4602      96.4602     96.22888    8357.0358    8388.6743    8424.3188   -151.44922     1.221125   -86.501161  0.067146366   -2.2371908   -4.1195182 
+     150    301.79241    909.97998   -1054.3256      96.4602      96.4602    96.175327    8332.7118    8393.7027    8434.6177   -151.51765    1.1560248   -151.34689  0.082691635   -2.7956762    -7.172084 
+     160    303.18249    914.17141   -1055.6323      96.4602      96.4602    96.123244    8321.1154    8413.1248    8454.5596   -151.59527    1.0977348    -204.4864  0.097810061   -3.3538554   -10.134387 
+     170    304.34089    917.66428   -1056.3054      96.4602      96.4602    96.072522    8327.6227    8431.1177      8467.92   -151.65554    1.0390628   -262.29751   0.11253339   -3.9117366    -13.01442 
+     180    305.86343    922.25514   -1058.1478      96.4602      96.4602    96.023049    8345.1853    8432.5201    8461.3276   -151.70813   0.97863988   -338.30793   0.12689398   -4.4693274   -15.815462 
+     190    307.44054    927.01052   -1060.2474      96.4602      96.4602      95.9747    8368.4081    8427.5109     8450.584   -151.77867   0.92329631   -416.89333    0.1409285   -5.0266346   -18.541801 
+     200    308.43619    930.01265   -1060.6483      96.4602      96.4602    95.927349    8393.2058    8443.1265    8454.6733   -151.83947    0.8723277   -479.24592    0.1546734   -5.5836644    -21.20378 
+Loop time of 11.445 on 4 procs for 100 steps with 23328 atoms
 
-Performance: 7.978 ns/day, 3.008 hours/ns, 46.169 timesteps/s
-98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 1.510 ns/day, 15.896 hours/ns, 8.737 timesteps/s
+77.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.7569     | 1.7822     | 1.8059     |   1.6 | 82.28
-Neigh   | 0.034235   | 0.03546    | 0.037677   |   0.7 |  1.64
-Comm    | 0.065427   | 0.091172   | 0.11833    |   7.4 |  4.21
-Output  | 0.0062776  | 0.0065615  | 0.0074117  |   0.6 |  0.30
-Modify  | 0.24069    | 0.2423     | 0.24655    |   0.5 | 11.19
-Other   |            | 0.008271   |            |       |  0.38
+Pair    | 3.7358     | 4.0193     | 4.3315     |  10.5 | 35.12
+Neigh   | 0.05921    | 0.078071   | 0.089958   |   4.1 |  0.68
+Comm    | 2.3136     | 2.683      | 3.054      |  16.3 | 23.44
+Output  | 0.038525   | 0.040035   | 0.044559   |   1.3 |  0.35
+Modify  | 4.2814     | 4.3709     | 4.4749     |   4.1 | 38.19
+Other   |            | 0.2537     |            |       |  2.22
 
-Nlocal:    5832.0 ave 5874.0 max 5803.0 min
+Nlocal:        5832.00 ave        5874 max        5803 min
 Histogram: 2 0 0 0 0 1 0 0 0 1
-Nghost:    10563.75 ave 10588.0 max 10526.0 min
+Nghost:        10563.8 ave       10588 max       10526 min
 Histogram: 1 0 0 0 1 0 0 0 0 2
-Neighs:    545708.5 ave 550787.0 max 542668.0 min
+Neighs:        545708.0 ave      550787 max      542668 min
 Histogram: 2 0 0 0 1 0 0 0 0 1
 
 Total # of neighbors = 2182834
-Ave neighs/atom = 93.57141632373114
+Ave neighs/atom = 93.571416
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:03
+Total wall time: 0:00:17
diff --git a/examples/reax/CHO/ffield.reax.cho b/examples/reax/CHO/ffield.reax.cho
old mode 100755
new mode 100644
diff --git a/examples/tersoff/in.hBN_shift b/examples/tersoff/in.hBN_shift
index 0a72235278..82e71e7b39 100644
--- a/examples/tersoff/in.hBN_shift
+++ b/examples/tersoff/in.hBN_shift
@@ -23,9 +23,9 @@ neigh_modify    delay 0
 neigh_modify    check yes
 
 #### Simulation settings ####
-timestep  	0.001
-velocity  	all create 300.0 4928459 loop geom
-fix       	thermostat all nve
+timestep        0.001
+velocity        all create 300.0 4928459 loop geom
+fix             thermostat all nve
 
 ############# Output ###############
 thermo          100
@@ -34,4 +34,4 @@ thermo_style    custom step etotal pe ke temp
 thermo_modify   line one format float %20.16g lost warn
 
 ###### Run molecular dynamics ######
-run 		1000
+run             1000
diff --git a/examples/tersoff/in.tersoff b/examples/tersoff/in.tersoff
index f2be2ae761..90b18fa0a1 100644
--- a/examples/tersoff/in.tersoff
+++ b/examples/tersoff/in.tersoff
@@ -7,7 +7,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # temperature
 
@@ -35,45 +35,45 @@ region          myreg block     0 4 &
 
 create_box      8 myreg
 create_atoms    1 region myreg &
-		basis 1 1  &
-		basis 2 2  &
-		basis 3 3  &
-		basis 4 4  &
-		basis 5 5  &
-		basis 6 6  &
-		basis 7 7  &
-		basis 8 8
+                basis 1 1  &
+                basis 2 2  &
+                basis 3 3  &
+                basis 4 4  &
+                basis 5 5  &
+                basis 6 6  &
+                basis 7 7  &
+                basis 8 8
 
 mass            *       28.06
 
-velocity 	all create $t 5287287 loop geom
+velocity        all create $t 5287287 loop geom
 
 # Equilibrate using Tersoff model for silicon
 
 pair_style      tersoff
-pair_coeff 	* * Si.tersoff Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff Si Si Si Si Si Si Si Si
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
 run             100
 
-write_restart	restart.equil
+write_restart   restart.equil
 
 # Test Tersoff/Mod model for Si
 
 clear
-read_restart	restart.equil
+read_restart    restart.equil
 
 pair_style      tersoff/mod
-pair_coeff 	* * Si.tersoff.mod Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff.mod Si Si Si Si Si Si Si Si
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -82,14 +82,14 @@ run             100
 # Test Tersoff/Mod/C model for Si
 
 clear
-read_restart	restart.equil
+read_restart    restart.equil
 newton on on
 pair_style      tersoff/mod/c
-pair_coeff 	* * Si.tersoff.modc Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff.modc Si Si Si Si Si Si Si Si
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -98,17 +98,17 @@ run             100
 # Test Tersoff model for B/N/C 
 
 clear
-read_restart	restart.equil
+read_restart    restart.equil
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
 
 pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -117,19 +117,20 @@ run             100
 # Test Tersoff model for B/N/C 
 
 clear
-read_restart	restart.equil
+read_restart    restart.equil
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
 
 pair_style      tersoff shift 0.05
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
 run             100
 
+shell rm restart.equil
diff --git a/examples/tersoff/log.13Jan21.tersoff.g++.1 b/examples/tersoff/log.09Feb21.tersoff.g++.1
similarity index 59%
rename from examples/tersoff/log.13Jan21.tersoff.g++.1
rename to examples/tersoff/log.09Feb21.tersoff.g++.1
index b8833a2586..d636f28ae5 100644
--- a/examples/tersoff/log.13Jan21.tersoff.g++.1
+++ b/examples/tersoff/log.09Feb21.tersoff.g++.1
@@ -1,5 +1,4 @@
 LAMMPS (24 Dec 2020)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
 # Simple regression tests for Tersoff potentials
 
@@ -10,7 +9,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # temperature
 
@@ -28,26 +27,26 @@ region          myreg block     0 4                                 0 4
 create_box      8 myreg
 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
   1 by 1 by 1 MPI processor grid
-create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
+create_atoms    1 region myreg                 basis 1 1                  basis 2 2                  basis 3 3                  basis 4 4                  basis 5 5                  basis 6 6                  basis 7 7                  basis 8 8
 Created 512 atoms
-  create_atoms CPU = 0.000 seconds
+  create_atoms CPU = 0.001 seconds
 
 mass            *       28.06
 
-velocity 	all create $t 5287287 loop geom
-velocity 	all create 1800 5287287 loop geom
+velocity        all create $t 5287287 loop geom
+velocity        all create 1800 5287287 loop geom
 
 # Equilibrate using Tersoff model for silicon
 
 pair_style      tersoff
-pair_coeff 	* * Si.tersoff Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff Si Si Si Si Si Si Si Si
 Reading tersoff potential file Si.tersoff with DATE: 2007-10-25
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -65,32 +64,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.985 | 2.985 | 2.985 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1800    -2370.771            0   -2251.8775    12511.419 
-      10    1144.7447   -2327.3227            0   -2251.7759    21852.599 
-      20    770.19243   -2302.1547            0   -2251.7633    22286.587 
-      30    1059.4324   -2320.1988            0   -2251.8159     6242.222 
-      40     1000.972   -2314.6531            0    -2251.796   -3069.9273 
-      50    803.91758   -2300.1702            0   -2251.7834   -7154.1383 
-      60    761.38639   -2296.1731            0   -2251.7928   -14520.921 
-      70    750.57677   -2294.3086            0   -2251.7965   -21400.198 
-      80    676.66672   -2288.2634            0   -2251.7899   -23480.201 
-      90    640.24103   -2284.6678            0   -2251.7848   -20659.983 
-     100    742.67188   -2290.0616            0   -2251.7855   -16211.799 
-Loop time of 0.107338 on 1 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+       0         1800    -2370.771   -2251.8775   -2251.8775    12511.419 
+      10    1144.7447   -2327.3227   -2251.7101   -2251.7759    21852.599 
+      20    770.19243   -2302.1547    -2251.282   -2251.7633    22286.587 
+      30    1059.4324   -2320.1988   -2250.2213   -2251.8159     6242.222 
+      40     1000.972   -2314.6531   -2248.5369    -2251.796   -3069.9273 
+      50    803.91758   -2300.1702   -2247.0699   -2251.7834   -7154.1383 
+      60    761.38639   -2296.1731    -2245.882   -2251.7928   -14520.921 
+      70    750.57677   -2294.3086   -2244.7316   -2251.7965   -21400.198 
+      80    676.66672   -2288.2634   -2243.5683   -2251.7899   -23480.201 
+      90    640.24103   -2284.6678   -2242.3786   -2251.7848   -20659.983 
+     100    742.67188   -2290.0616   -2241.0067   -2251.7855   -16211.799 
+Loop time of 0.447105 on 1 procs for 100 steps with 512 atoms
 
-Performance: 80.493 ns/day, 0.298 hours/ns, 931.637 timesteps/s
-98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 19.324 ns/day, 1.242 hours/ns, 223.661 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.10455    | 0.10455    | 0.10455    |   0.0 | 97.40
-Neigh   | 0.001115   | 0.001115   | 0.001115   |   0.0 |  1.04
-Comm    | 0.000482   | 0.000482   | 0.000482   |   0.0 |  0.45
-Output  | 0.000194   | 0.000194   | 0.000194   |   0.0 |  0.18
-Modify  | 0.000787   | 0.000787   | 0.000787   |   0.0 |  0.73
-Other   |            | 0.000209   |            |       |  0.19
+Pair    | 0.4373     | 0.4373     | 0.4373     |   0.0 | 97.81
+Neigh   | 0.0021279  | 0.0021279  | 0.0021279  |   0.0 |  0.48
+Comm    | 0.0021732  | 0.0021732  | 0.0021732  |   0.0 |  0.49
+Output  | 0.00020552 | 0.00020552 | 0.00020552 |   0.0 |  0.05
+Modify  | 0.0047524  | 0.0047524  | 0.0047524  |   0.0 |  1.06
+Other   |            | 0.0005488  |            |       |  0.12
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -106,15 +105,14 @@ Ave neighs/atom = 16.414062
 Neighbor list builds = 2
 Dangerous builds = 0
 
-write_restart	restart.equil
+write_restart   restart.equil
 System init for write_restart ...
 
 # Test Tersoff/Mod model for Si
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -122,19 +120,19 @@ Reading restart file ...
   1 by 1 by 1 MPI processor grid
   pair style tersoff stores no restart info
   512 atoms
-  read_restart CPU = 0.006 seconds
+  read_restart CPU = 0.001 seconds
 
 pair_style      tersoff/mod
-pair_coeff 	* * Si.tersoff.mod Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff.mod Si Si Si Si Si Si Si Si
 Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -153,32 +151,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.979 | 2.979 | 2.979 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -2210.6446            0   -2172.3685   -6444.2163 
-     110    1135.5853   -2234.6974            0   -2172.3908    113.80404 
-     120    1462.8415   -2253.8186            0   -2172.3853    10922.229 
-     130    1755.9617   -2270.5152            0   -2172.3964    18780.707 
-     140    1895.1939   -2277.1484            0   -2172.3965    22357.106 
-     150    1869.5375   -2273.2734            0   -2172.3851    22616.492 
-     160    1824.0448   -2268.4342            0    -2172.393    19254.299 
-     170    1637.9038   -2254.5219            0   -2172.3815    15904.928 
-     180    1451.9871   -2240.7199            0   -2172.3771    12064.754 
-     190    1362.8248   -2233.1942            0   -2172.3789     7970.534 
-     200    1341.1467   -2229.8951            0   -2172.3717    6244.8542 
-Loop time of 0.128972 on 1 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -2210.6446   -2161.5897   -2172.3685   -6444.2163 
+     110    1135.5853   -2234.6974   -2159.6898   -2172.3908    113.80404 
+     120    1462.8415   -2253.8186   -2157.1951   -2172.3853    10922.229 
+     130    1755.9617   -2270.5152   -2154.5306   -2172.3964    18780.707 
+     140    1895.1939   -2277.1484   -2151.9672   -2172.3965    22357.106 
+     150    1869.5375   -2273.2734   -2149.7868   -2172.3851    22616.492 
+     160    1824.0448   -2268.4342   -2147.9525    -2172.393    19254.299 
+     170    1637.9038   -2254.5219   -2146.3352   -2172.3815    15904.928 
+     180    1451.9871   -2240.7199   -2144.8134   -2172.3771    12064.754 
+     190    1362.8248   -2233.1942    -2143.177   -2172.3789     7970.534 
+     200    1341.1467   -2229.8951   -2141.3097   -2172.3717    6244.8542 
+Loop time of 0.428851 on 1 procs for 100 steps with 512 atoms
 
-Performance: 66.991 ns/day, 0.358 hours/ns, 775.362 timesteps/s
-98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 20.147 ns/day, 1.191 hours/ns, 233.181 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.12498    | 0.12498    | 0.12498    |   0.0 | 96.91
-Neigh   | 0.002322   | 0.002322   | 0.002322   |   0.0 |  1.80
-Comm    | 0.000537   | 0.000537   | 0.000537   |   0.0 |  0.42
-Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.14
-Modify  | 0.000761   | 0.000761   | 0.000761   |   0.0 |  0.59
-Other   |            | 0.000192   |            |       |  0.15
+Pair    | 0.41656    | 0.41656    | 0.41656    |   0.0 | 97.13
+Neigh   | 0.0043387  | 0.0043387  | 0.0043387  |   0.0 |  1.01
+Comm    | 0.0025339  | 0.0025339  | 0.0025339  |   0.0 |  0.59
+Output  | 0.00019503 | 0.00019503 | 0.00019503 |   0.0 |  0.05
+Modify  | 0.0047224  | 0.0047224  | 0.0047224  |   0.0 |  1.10
+Other   |            | 0.0004995  |            |       |  0.12
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -197,9 +195,8 @@ Dangerous builds = 0
 # Test Tersoff/Mod/C model for Si
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -210,16 +207,16 @@ Reading restart file ...
   read_restart CPU = 0.001 seconds
 newton on on
 pair_style      tersoff/mod/c
-pair_coeff 	* * Si.tersoff.modc Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff.modc Si Si Si Si Si Si Si Si
 Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -238,32 +235,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.976 | 2.976 | 2.976 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -2221.9308            0   -2183.6547   -11721.269 
-     110     1106.895   -2244.1196            0   -2183.6843   -2359.7819 
-     120    1327.6674   -2256.3155            0   -2183.6767    7904.6604 
-     130    1487.0219   -2264.3656            0   -2183.6707    14660.783 
-     140    1709.1746   -2276.4761            0   -2183.6886    19298.791 
-     150    1710.6528   -2274.1129            0   -2183.6764    22026.559 
-     160    1651.0659   -2267.9877            0   -2183.6699    20916.722 
-     170    1632.7705   -2264.7081            0   -2183.6777    17339.031 
-     180     1477.693   -2252.4683            0   -2183.6706    12563.594 
-     190    1310.8768   -2239.5419            0   -2183.6581    9591.0484 
-     200    1356.7172   -2240.5315            0    -2183.668    5584.6734 
-Loop time of 0.133106 on 1 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -2221.9308   -2172.8759   -2183.6547   -11721.269 
+     110     1106.895   -2244.1196    -2171.007   -2183.6843   -2359.7819 
+     120    1327.6674   -2256.3155   -2168.6205   -2183.6767    7904.6604 
+     130    1487.0219   -2264.3656   -2166.1449   -2183.6707    14660.783 
+     140    1709.1746   -2276.4761   -2163.5818   -2183.6886    19298.791 
+     150    1710.6528   -2274.1129   -2161.1209   -2183.6764    22026.559 
+     160    1651.0659   -2267.9877   -2158.9316   -2183.6699    20916.722 
+     170    1632.7705   -2264.7081   -2156.8605   -2183.6777    17339.031 
+     180     1477.693   -2252.4683   -2154.8638   -2183.6706    12563.594 
+     190    1310.8768   -2239.5419   -2152.9559   -2183.6581    9591.0484 
+     200    1356.7172   -2240.5315   -2150.9177    -2183.668    5584.6734 
+Loop time of 0.444872 on 1 procs for 100 steps with 512 atoms
 
-Performance: 64.911 ns/day, 0.370 hours/ns, 751.281 timesteps/s
-96.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 19.421 ns/day, 1.236 hours/ns, 224.784 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.1291     | 0.1291     | 0.1291     |   0.0 | 96.99
-Neigh   | 0.002343   | 0.002343   | 0.002343   |   0.0 |  1.76
-Comm    | 0.0005     | 0.0005     | 0.0005     |   0.0 |  0.38
-Output  | 0.000186   | 0.000186   | 0.000186   |   0.0 |  0.14
-Modify  | 0.000786   | 0.000786   | 0.000786   |   0.0 |  0.59
-Other   |            | 0.000191   |            |       |  0.14
+Pair    | 0.43275    | 0.43275    | 0.43275    |   0.0 | 97.28
+Neigh   | 0.0042851  | 0.0042851  | 0.0042851  |   0.0 |  0.96
+Comm    | 0.0024009  | 0.0024009  | 0.0024009  |   0.0 |  0.54
+Output  | 0.00019312 | 0.00019312 | 0.00019312 |   0.0 |  0.04
+Modify  | 0.0047414  | 0.0047414  | 0.0047414  |   0.0 |  1.07
+Other   |            | 0.0004966  |            |       |  0.11
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -282,9 +279,8 @@ Dangerous builds = 0
 # Test Tersoff model for B/N/C
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -294,27 +290,27 @@ Reading restart file ...
   512 atoms
   read_restart CPU = 0.001 seconds
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
 Changing box ...
   orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
   orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
   orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
 
 pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -333,32 +329,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.985 | 2.985 | 2.985 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -2973.8527            0   -2935.5766    3438975.9 
-     110    4061.1085   -3183.2489            0   -2930.1208    2211712.7 
-     120    4120.3231   -3187.0108            0   -2928.3047    2166764.3 
-     130    3602.7602   -3158.5939            0   -2926.6167    2244475.7 
-     140    3222.7773   -3141.7275            0   -2925.5369      2161607 
-     150    3487.4703   -3163.7495            0   -2921.2462    2222150.2 
-     160    3436.3009   -3169.4234            0   -2920.8775    2144368.7 
-     170    3308.1796   -3170.3773            0   -2920.8967    2223612.9 
-     180    3304.3776   -3178.7805            0    -2920.102    2072546.6 
-     190    3217.3561   -3180.7963            0   -2918.4548    2118776.2 
-     200    3041.6832   -3176.1794            0   -2916.5787    2130124.6 
-Loop time of 0.134621 on 1 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -2973.8527   -2924.7978   -2935.5766    3438975.9 
+     110    4061.1085   -3183.2489   -2915.0049   -2930.1208    2211712.7 
+     120    4120.3231   -3187.0108   -2914.8555   -2928.3047    2166764.3 
+     130    3602.7602   -3158.5939   -2920.6246   -2926.6167    2244475.7 
+     140    3222.7773   -3141.7275   -2928.8568   -2925.5369      2161607 
+     150    3487.4703   -3163.7495   -2933.3954   -2921.2462    2222150.2 
+     160    3436.3009   -3169.4234    -2942.449   -2920.8775    2144368.7 
+     170    3308.1796   -3170.3773   -2951.8656   -2920.8967    2223612.9 
+     180    3304.3776   -3178.7805     -2960.52    -2920.102    2072546.6 
+     190    3217.3561   -3180.7963   -2968.2837   -2918.4548    2118776.2 
+     200    3041.6832   -3176.1794   -2975.2703   -2916.5787    2130124.6 
+Loop time of 0.55964 on 1 procs for 100 steps with 512 atoms
 
-Performance: 64.180 ns/day, 0.374 hours/ns, 742.826 timesteps/s
-98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 15.438 ns/day, 1.555 hours/ns, 178.686 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.12837    | 0.12837    | 0.12837    |   0.0 | 95.35
-Neigh   | 0.004553   | 0.004553   | 0.004553   |   0.0 |  3.38
-Comm    | 0.000601   | 0.000601   | 0.000601   |   0.0 |  0.45
-Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.13
-Modify  | 0.000742   | 0.000742   | 0.000742   |   0.0 |  0.55
-Other   |            | 0.000181   |            |       |  0.13
+Pair    | 0.54187    | 0.54187    | 0.54187    |   0.0 | 96.83
+Neigh   | 0.0087171  | 0.0087171  | 0.0087171  |   0.0 |  1.56
+Comm    | 0.0036685  | 0.0036685  | 0.0036685  |   0.0 |  0.66
+Output  | 0.00019526 | 0.00019526 | 0.00019526 |   0.0 |  0.03
+Modify  | 0.0047348  | 0.0047348  | 0.0047348  |   0.0 |  0.85
+Other   |            | 0.0004504  |            |       |  0.08
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -377,9 +373,8 @@ Dangerous builds = 0
 # Test Tersoff model for B/N/C
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -389,27 +384,27 @@ Reading restart file ...
   512 atoms
   read_restart CPU = 0.001 seconds
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
 Changing box ...
   orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
   orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
   orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
 
 pair_style      tersoff shift 0.05
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -428,32 +423,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.985 | 2.985 | 2.985 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -3294.0266            0   -3255.7505    1615779.4 
-     110    2870.7114   -3432.8485            0    -3257.629    1053310.6 
-     120    2898.0798   -3431.4968            0   -3256.6851    1223402.3 
-     130    2708.4483   -3419.0142            0    -3256.436    1105893.8 
-     140    2307.8661   -3394.1268            0   -3256.1686    1148075.8 
-     150    2215.3423   -3390.1427            0   -3255.8733      1138540 
-     160     2515.488   -3412.6704            0   -3255.1731    1122902.8 
-     170    2485.7109   -3415.0402            0   -3255.3787    1097748.5 
-     180     2327.476   -3408.2463            0   -3254.6537    1061602.6 
-     190    2339.5966   -3413.3961            0   -3254.7496      1088059 
-     200    2260.5961    -3411.477            0   -3254.0771    1104581.5 
-Loop time of 0.120764 on 1 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -3294.0266   -3244.9717   -3255.7505    1615779.4 
+     110    2870.7114   -3432.8485   -3243.2324    -3257.629    1053310.6 
+     120    2898.0798   -3431.4968   -3240.0731   -3256.6851    1223402.3 
+     130    2708.4483   -3419.0142   -3240.1159    -3256.436    1105893.8 
+     140    2307.8661   -3394.1268   -3241.6877   -3256.1686    1148075.8 
+     150    2215.3423   -3390.1427   -3243.8151   -3255.8733      1138540 
+     160     2515.488   -3412.6704   -3246.5175   -3255.1731    1122902.8 
+     170    2485.7109   -3415.0402   -3250.8542   -3255.3787    1097748.5 
+     180     2327.476   -3408.2463    -3254.512   -3254.6537    1061602.6 
+     190    2339.5966   -3413.3961   -3258.8612   -3254.7496      1088059 
+     200    2260.5961    -3411.477   -3262.1603   -3254.0771    1104581.5 
+Loop time of 0.511812 on 1 procs for 100 steps with 512 atoms
 
-Performance: 71.545 ns/day, 0.335 hours/ns, 828.061 timesteps/s
-98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 16.881 ns/day, 1.422 hours/ns, 195.384 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.11521    | 0.11521    | 0.11521    |   0.0 | 95.40
-Neigh   | 0.003874   | 0.003874   | 0.003874   |   0.0 |  3.21
-Comm    | 0.000542   | 0.000542   | 0.000542   |   0.0 |  0.45
-Output  | 0.000177   | 0.000177   | 0.000177   |   0.0 |  0.15
-Modify  | 0.000774   | 0.000774   | 0.000774   |   0.0 |  0.64
-Other   |            | 0.00019    |            |       |  0.16
+Pair    | 0.49628    | 0.49628    | 0.49628    |   0.0 | 96.96
+Neigh   | 0.0072167  | 0.0072167  | 0.0072167  |   0.0 |  1.41
+Comm    | 0.0029061  | 0.0029061  | 0.0029061  |   0.0 |  0.57
+Output  | 0.00019026 | 0.00019026 | 0.00019026 |   0.0 |  0.04
+Modify  | 0.0047674  | 0.0047674  | 0.0047674  |   0.0 |  0.93
+Other   |            | 0.0004566  |            |       |  0.09
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -469,4 +464,4 @@ Ave neighs/atom = 28.664062
 Neighbor list builds = 5
 Dangerous builds = 0
 
-Total wall time: 0:00:00
+Total wall time: 0:00:02
diff --git a/examples/tersoff/log.13Jan21.tersoff.g++.4 b/examples/tersoff/log.09Feb21.tersoff.g++.4
similarity index 60%
rename from examples/tersoff/log.13Jan21.tersoff.g++.4
rename to examples/tersoff/log.09Feb21.tersoff.g++.4
index 07431ff1eb..829ef0c452 100644
--- a/examples/tersoff/log.13Jan21.tersoff.g++.4
+++ b/examples/tersoff/log.09Feb21.tersoff.g++.4
@@ -1,5 +1,4 @@
 LAMMPS (24 Dec 2020)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
 # Simple regression tests for Tersoff potentials
 
@@ -10,7 +9,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # temperature
 
@@ -28,26 +27,26 @@ region          myreg block     0 4                                 0 4
 create_box      8 myreg
 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
   1 by 2 by 2 MPI processor grid
-create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
+create_atoms    1 region myreg                 basis 1 1                  basis 2 2                  basis 3 3                  basis 4 4                  basis 5 5                  basis 6 6                  basis 7 7                  basis 8 8
 Created 512 atoms
-  create_atoms CPU = 0.000 seconds
+  create_atoms CPU = 0.001 seconds
 
 mass            *       28.06
 
-velocity 	all create $t 5287287 loop geom
-velocity 	all create 1800 5287287 loop geom
+velocity        all create $t 5287287 loop geom
+velocity        all create 1800 5287287 loop geom
 
 # Equilibrate using Tersoff model for silicon
 
 pair_style      tersoff
-pair_coeff 	* * Si.tersoff Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff Si Si Si Si Si Si Si Si
 Reading tersoff potential file Si.tersoff with DATE: 2007-10-25
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -65,32 +64,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.958 | 2.958 | 2.958 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1800    -2370.771            0   -2251.8775    12511.419 
-      10    1144.7447   -2327.3227            0   -2251.7759    21852.599 
-      20    770.19243   -2302.1547            0   -2251.7633    22286.587 
-      30    1059.4324   -2320.1988            0   -2251.8159     6242.222 
-      40     1000.972   -2314.6531            0    -2251.796   -3069.9273 
-      50    803.91758   -2300.1702            0   -2251.7834   -7154.1383 
-      60    761.38639   -2296.1731            0   -2251.7928   -14520.921 
-      70    750.57677   -2294.3086            0   -2251.7965   -21400.198 
-      80    676.66672   -2288.2634            0   -2251.7899   -23480.201 
-      90    640.24103   -2284.6678            0   -2251.7848   -20659.983 
-     100    742.67188   -2290.0616            0   -2251.7855   -16211.799 
-Loop time of 0.0321762 on 4 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+       0         1800    -2370.771   -2251.8775   -2251.8775    12511.419 
+      10    1144.7447   -2327.3227   -2251.7101   -2251.7759    21852.599 
+      20    770.19243   -2302.1547    -2251.282   -2251.7633    22286.587 
+      30    1059.4324   -2320.1988   -2250.2213   -2251.8159     6242.222 
+      40     1000.972   -2314.6531   -2248.5369    -2251.796   -3069.9273 
+      50    803.91758   -2300.1702   -2247.0699   -2251.7834   -7154.1383 
+      60    761.38639   -2296.1731    -2245.882   -2251.7928   -14520.921 
+      70    750.57677   -2294.3086   -2244.7316   -2251.7965   -21400.198 
+      80    676.66672   -2288.2634   -2243.5683   -2251.7899   -23480.201 
+      90    640.24103   -2284.6678   -2242.3786   -2251.7848   -20659.983 
+     100    742.67188   -2290.0616   -2241.0067   -2251.7855   -16211.799 
+Loop time of 0.130429 on 4 procs for 100 steps with 512 atoms
 
-Performance: 268.521 ns/day, 0.089 hours/ns, 3107.882 timesteps/s
-98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 66.243 ns/day, 0.362 hours/ns, 766.701 timesteps/s
+96.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.026599   | 0.02712    | 0.027602   |   0.2 | 84.28
-Neigh   | 0.000285   | 0.00028875 | 0.000294   |   0.0 |  0.90
-Comm    | 0.003471   | 0.0039375  | 0.004446   |   0.6 | 12.24
-Output  | 0.000112   | 0.00013675 | 0.000203   |   0.0 |  0.43
-Modify  | 0.000443   | 0.0004555  | 0.000471   |   0.0 |  1.42
-Other   |            | 0.000238   |            |       |  0.74
+Pair    | 0.10994    | 0.11386    | 0.11991    |   1.1 | 87.30
+Neigh   | 0.0005877  | 0.00059474 | 0.00059915 |   0.0 |  0.46
+Comm    | 0.0072911  | 0.013476   | 0.017439   |   3.4 | 10.33
+Output  | 0.00014305 | 0.00022113 | 0.00045156 |   0.0 |  0.17
+Modify  | 0.0015786  | 0.0016485  | 0.0017092  |   0.1 |  1.26
+Other   |            | 0.0006239  |            |       |  0.48
 
 Nlocal:        128.000 ave         131 max         126 min
 Histogram: 2 0 0 0 0 0 1 0 0 1
@@ -106,15 +105,14 @@ Ave neighs/atom = 16.414062
 Neighbor list builds = 2
 Dangerous builds = 0
 
-write_restart	restart.equil
+write_restart   restart.equil
 System init for write_restart ...
 
 # Test Tersoff/Mod model for Si
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -122,19 +120,19 @@ Reading restart file ...
   1 by 2 by 2 MPI processor grid
   pair style tersoff stores no restart info
   512 atoms
-  read_restart CPU = 0.002 seconds
+  read_restart CPU = 0.001 seconds
 
 pair_style      tersoff/mod
-pair_coeff 	* * Si.tersoff.mod Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff.mod Si Si Si Si Si Si Si Si
 Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -153,32 +151,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.949 | 2.950 | 2.950 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -2210.6446            0   -2172.3685   -6444.2163 
-     110    1135.5853   -2234.6974            0   -2172.3908    113.80404 
-     120    1462.8415   -2253.8186            0   -2172.3853    10922.229 
-     130    1755.9617   -2270.5152            0   -2172.3964    18780.707 
-     140    1895.1939   -2277.1484            0   -2172.3965    22357.106 
-     150    1869.5375   -2273.2734            0   -2172.3851    22616.492 
-     160    1824.0448   -2268.4342            0    -2172.393    19254.299 
-     170    1637.9038   -2254.5219            0   -2172.3815    15904.928 
-     180    1451.9871   -2240.7199            0   -2172.3771    12064.754 
-     190    1362.8248   -2233.1942            0   -2172.3789     7970.534 
-     200    1341.1467   -2229.8951            0   -2172.3717    6244.8542 
-Loop time of 0.0389003 on 4 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -2210.6446   -2161.5897   -2172.3685   -6444.2163 
+     110    1135.5853   -2234.6974   -2159.6898   -2172.3908    113.80404 
+     120    1462.8415   -2253.8186   -2157.1951   -2172.3853    10922.229 
+     130    1755.9617   -2270.5152   -2154.5306   -2172.3964    18780.707 
+     140    1895.1939   -2277.1484   -2151.9672   -2172.3965    22357.106 
+     150    1869.5375   -2273.2734   -2149.7868   -2172.3851    22616.492 
+     160    1824.0448   -2268.4342   -2147.9525    -2172.393    19254.299 
+     170    1637.9038   -2254.5219   -2146.3352   -2172.3815    15904.928 
+     180    1451.9871   -2240.7199   -2144.8134   -2172.3771    12064.754 
+     190    1362.8248   -2233.1942    -2143.177   -2172.3789     7970.534 
+     200    1341.1467   -2229.8951   -2141.3097   -2172.3717    6244.8542 
+Loop time of 0.128801 on 4 procs for 100 steps with 512 atoms
 
-Performance: 222.107 ns/day, 0.108 hours/ns, 2570.678 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 67.080 ns/day, 0.358 hours/ns, 776.389 timesteps/s
+97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.031362   | 0.032656   | 0.033605   |   0.5 | 83.95
-Neigh   | 0.000575   | 0.000599   | 0.000613   |   0.0 |  1.54
-Comm    | 0.003768   | 0.004733   | 0.006014   |   1.2 | 12.17
-Output  | 0.000207   | 0.00022525 | 0.000276   |   0.0 |  0.58
-Modify  | 0.000445   | 0.00047975 | 0.0005     |   0.0 |  1.23
-Other   |            | 0.0002077  |            |       |  0.53
+Pair    | 0.10866    | 0.11135    | 0.1163     |   0.9 | 86.45
+Neigh   | 0.0011961  | 0.001219   | 0.0012498  |   0.1 |  0.95
+Comm    | 0.0087612  | 0.013886   | 0.016597   |   2.6 | 10.78
+Output  | 0.00013447 | 0.00028586 | 0.000736   |   0.0 |  0.22
+Modify  | 0.0014391  | 0.0015088  | 0.0015388  |   0.1 |  1.17
+Other   |            | 0.0005538  |            |       |  0.43
 
 Nlocal:        128.000 ave         135 max         123 min
 Histogram: 1 1 0 0 0 1 0 0 0 1
@@ -197,9 +195,8 @@ Dangerous builds = 0
 # Test Tersoff/Mod/C model for Si
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -210,16 +207,16 @@ Reading restart file ...
   read_restart CPU = 0.001 seconds
 newton on on
 pair_style      tersoff/mod/c
-pair_coeff 	* * Si.tersoff.modc Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.tersoff.modc Si Si Si Si Si Si Si Si
 Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -238,32 +235,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.949 | 2.949 | 2.949 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -2221.9308            0   -2183.6547   -11721.269 
-     110     1106.895   -2244.1196            0   -2183.6843   -2359.7819 
-     120    1327.6674   -2256.3155            0   -2183.6767    7904.6604 
-     130    1487.0219   -2264.3656            0   -2183.6707    14660.783 
-     140    1709.1746   -2276.4761            0   -2183.6886    19298.791 
-     150    1710.6528   -2274.1129            0   -2183.6764    22026.559 
-     160    1651.0659   -2267.9877            0   -2183.6699    20916.722 
-     170    1632.7705   -2264.7081            0   -2183.6777    17339.031 
-     180     1477.693   -2252.4683            0   -2183.6706    12563.594 
-     190    1310.8768   -2239.5419            0   -2183.6581    9591.0484 
-     200    1356.7172   -2240.5315            0    -2183.668    5584.6734 
-Loop time of 0.039244 on 4 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -2221.9308   -2172.8759   -2183.6547   -11721.269 
+     110     1106.895   -2244.1196    -2171.007   -2183.6843   -2359.7819 
+     120    1327.6674   -2256.3155   -2168.6205   -2183.6767    7904.6604 
+     130    1487.0219   -2264.3656   -2166.1449   -2183.6707    14660.783 
+     140    1709.1746   -2276.4761   -2163.5818   -2183.6886    19298.791 
+     150    1710.6528   -2274.1129   -2161.1209   -2183.6764    22026.559 
+     160    1651.0659   -2267.9877   -2158.9316   -2183.6699    20916.722 
+     170    1632.7705   -2264.7081   -2156.8605   -2183.6777    17339.031 
+     180     1477.693   -2252.4683   -2154.8638   -2183.6706    12563.594 
+     190    1310.8768   -2239.5419   -2152.9559   -2183.6581    9591.0484 
+     200    1356.7172   -2240.5315   -2150.9177    -2183.668    5584.6734 
+Loop time of 0.131975 on 4 procs for 100 steps with 512 atoms
 
-Performance: 220.161 ns/day, 0.109 hours/ns, 2548.160 timesteps/s
-98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 65.467 ns/day, 0.367 hours/ns, 757.717 timesteps/s
+97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.03126    | 0.032782   | 0.033915   |   0.5 | 83.53
-Neigh   | 0.000599   | 0.000707   | 0.000821   |   0.0 |  1.80
-Comm    | 0.00363    | 0.004893   | 0.006493   |   1.5 | 12.47
-Output  | 0.000122   | 0.0001425  | 0.000192   |   0.0 |  0.36
-Modify  | 0.000497   | 0.00050925 | 0.000522   |   0.0 |  1.30
-Other   |            | 0.0002105  |            |       |  0.54
+Pair    | 0.11186    | 0.11507    | 0.11812    |   0.7 | 87.19
+Neigh   | 0.0011823  | 0.0011939  | 0.0012088  |   0.0 |  0.90
+Comm    | 0.010214   | 0.0134     | 0.016663   |   2.0 | 10.15
+Output  | 0.000139   | 0.000296   | 0.00076294 |   0.0 |  0.22
+Modify  | 0.0014501  | 0.0014552  | 0.0014606  |   0.0 |  1.10
+Other   |            | 0.0005632  |            |       |  0.43
 
 Nlocal:        128.000 ave         133 max         124 min
 Histogram: 1 0 1 0 0 1 0 0 0 1
@@ -282,9 +279,8 @@ Dangerous builds = 0
 # Test Tersoff model for B/N/C
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -292,29 +288,29 @@ Reading restart file ...
   1 by 2 by 2 MPI processor grid
   pair style tersoff stores no restart info
   512 atoms
-  read_restart CPU = 0.001 seconds
+  read_restart CPU = 0.007 seconds
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
 Changing box ...
   orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
   orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
   orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
 
 pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -333,32 +329,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.952 | 2.952 | 2.952 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -2973.8527            0   -2935.5766    3438975.9 
-     110    4061.1085   -3183.2489            0   -2930.1208    2211712.7 
-     120    4120.3231   -3187.0108            0   -2928.3047    2166764.3 
-     130    3602.7602   -3158.5939            0   -2926.6167    2244475.7 
-     140    3222.7773   -3141.7275            0   -2925.5369      2161607 
-     150    3487.4703   -3163.7495            0   -2921.2462    2222150.2 
-     160    3436.3009   -3169.4234            0   -2920.8775    2144368.7 
-     170    3308.1796   -3170.3773            0   -2920.8967    2223612.9 
-     180    3304.3776   -3178.7805            0    -2920.102    2072546.6 
-     190    3217.3561   -3180.7963            0   -2918.4548    2118776.2 
-     200    3041.6832   -3176.1794            0   -2916.5787    2130124.6 
-Loop time of 0.0488862 on 4 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -2973.8527   -2924.7978   -2935.5766    3438975.9 
+     110    4061.1085   -3183.2489   -2915.0049   -2930.1208    2211712.7 
+     120    4120.3231   -3187.0108   -2914.8555   -2928.3047    2166764.3 
+     130    3602.7602   -3158.5939   -2920.6246   -2926.6167    2244475.7 
+     140    3222.7773   -3141.7275   -2928.8568   -2925.5369      2161607 
+     150    3487.4703   -3163.7495   -2933.3954   -2921.2462    2222150.2 
+     160    3436.3009   -3169.4234    -2942.449   -2920.8775    2144368.7 
+     170    3308.1796   -3170.3773   -2951.8656   -2920.8967    2223612.9 
+     180    3304.3776   -3178.7805     -2960.52    -2920.102    2072546.6 
+     190    3217.3561   -3180.7963   -2968.2837   -2918.4548    2118776.2 
+     200    3041.6832   -3176.1794   -2975.2703   -2916.5787    2130124.6 
+Loop time of 0.171186 on 4 procs for 100 steps with 512 atoms
 
-Performance: 176.737 ns/day, 0.136 hours/ns, 2045.565 timesteps/s
-93.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 50.471 ns/day, 0.476 hours/ns, 584.160 timesteps/s
+96.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.037364   | 0.039346   | 0.041066   |   0.8 | 80.49
-Neigh   | 0.001207   | 0.0012568  | 0.00136    |   0.2 |  2.57
-Comm    | 0.005218   | 0.007064   | 0.009117   |   1.9 | 14.45
-Output  | 0.000173   | 0.00020325 | 0.000277   |   0.0 |  0.42
-Modify  | 0.000709   | 0.000715   | 0.000723   |   0.0 |  1.46
-Other   |            | 0.0003008  |            |       |  0.62
+Pair    | 0.14009    | 0.14402    | 0.15181    |   1.2 | 84.13
+Neigh   | 0.0023134  | 0.0024782  | 0.0026977  |   0.3 |  1.45
+Comm    | 0.013972   | 0.02211    | 0.026362   |   3.3 | 12.92
+Output  | 0.00015235 | 0.0003258  | 0.00084186 |   0.0 |  0.19
+Modify  | 0.0016432  | 0.0017257  | 0.0018435  |   0.2 |  1.01
+Other   |            | 0.0005236  |            |       |  0.31
 
 Nlocal:        128.000 ave         132 max         123 min
 Histogram: 1 0 0 0 1 0 0 1 0 1
@@ -377,9 +373,8 @@ Dangerous builds = 0
 # Test Tersoff model for B/N/C
 
 clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
   restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
   restoring atom style atomic from restart
@@ -389,27 +384,27 @@ Reading restart file ...
   512 atoms
   read_restart CPU = 0.001 seconds
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
 Changing box ...
   orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
   orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
   orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
 
 pair_style      tersoff shift 0.05
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
 fix             1 all nvt temp 1800 $t 0.1
 fix             1 all nvt temp 1800 1800 0.1
 Resetting global fix info from restart file:
   fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -428,32 +423,32 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 2.952 | 2.952 | 2.952 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    742.67188   -3294.0266            0   -3255.7505    1615779.4 
-     110    2870.7114   -3432.8485            0    -3257.629    1053310.6 
-     120    2898.0798   -3431.4968            0   -3256.6851    1223402.3 
-     130    2708.4483   -3419.0142            0    -3256.436    1105893.8 
-     140    2307.8661   -3394.1268            0   -3256.1686    1148075.8 
-     150    2215.3423   -3390.1427            0   -3255.8733      1138540 
-     160     2515.488   -3412.6704            0   -3255.1731    1122902.8 
-     170    2485.7109   -3415.0402            0   -3255.3787    1097748.5 
-     180     2327.476   -3408.2463            0   -3254.6537    1061602.6 
-     190    2339.5966   -3413.3961            0   -3254.7496      1088059 
-     200    2260.5961    -3411.477            0   -3254.0771    1104581.5 
-Loop time of 0.0409132 on 4 procs for 100 steps with 512 atoms
+Step Temp E_pair TotEng Econserve Press 
+     100    742.67188   -3294.0266   -3244.9717   -3255.7505    1615779.4 
+     110    2870.7114   -3432.8485   -3243.2324    -3257.629    1053310.6 
+     120    2898.0798   -3431.4968   -3240.0731   -3256.6851    1223402.3 
+     130    2708.4483   -3419.0142   -3240.1159    -3256.436    1105893.8 
+     140    2307.8661   -3394.1268   -3241.6877   -3256.1686    1148075.8 
+     150    2215.3423   -3390.1427   -3243.8151   -3255.8733      1138540 
+     160     2515.488   -3412.6704   -3246.5175   -3255.1731    1122902.8 
+     170    2485.7109   -3415.0402   -3250.8542   -3255.3787    1097748.5 
+     180     2327.476   -3408.2463    -3254.512   -3254.6537    1061602.6 
+     190    2339.5966   -3413.3961   -3258.8612   -3254.7496      1088059 
+     200    2260.5961    -3411.477   -3262.1603   -3254.0771    1104581.5 
+Loop time of 0.15156 on 4 procs for 100 steps with 512 atoms
 
-Performance: 211.179 ns/day, 0.114 hours/ns, 2444.196 timesteps/s
-97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 57.007 ns/day, 0.421 hours/ns, 659.806 timesteps/s
+96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.03285    | 0.033327   | 0.03406    |   0.3 | 81.46
-Neigh   | 0.000975   | 0.0010677  | 0.001184   |   0.2 |  2.61
-Comm    | 0.004915   | 0.005528   | 0.006044   |   0.7 | 13.51
-Output  | 0.000129   | 0.0001535  | 0.000226   |   0.0 |  0.38
-Modify  | 0.000564   | 0.0005885  | 0.000604   |   0.0 |  1.44
-Other   |            | 0.0002483  |            |       |  0.61
+Pair    | 0.12637    | 0.13067    | 0.13398    |   0.8 | 86.22
+Neigh   | 0.0019262  | 0.0020029  | 0.0021148  |   0.2 |  1.32
+Comm    | 0.012843   | 0.01629    | 0.020752   |   2.2 | 10.75
+Output  | 0.00014877 | 0.00030798 | 0.00078011 |   0.0 |  0.20
+Modify  | 0.0015197  | 0.0016043  | 0.0017824  |   0.3 |  1.06
+Other   |            | 0.0006804  |            |       |  0.45
 
 Nlocal:        128.000 ave         133 max         123 min
 Histogram: 1 0 0 1 0 0 0 1 0 1
diff --git a/examples/threebody/in.threebody b/examples/threebody/in.threebody
index 951a364b57..3d11219a47 100644
--- a/examples/threebody/in.threebody
+++ b/examples/threebody/in.threebody
@@ -53,9 +53,9 @@ velocity 	all create $t 5287287 loop geom
 pair_style      sw
 pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -71,9 +71,9 @@ read_restart	restart.equil
 pair_style      sw
 pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -87,9 +87,9 @@ read_restart	restart.equil
 pair_style      vashishta
 pair_coeff 	* * InP.vashishta In In In In P P P P
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
@@ -106,9 +106,9 @@ change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
 pair_style      tersoff
 pair_coeff 	* * BNC.tersoff N N N C B B C B
 
+thermo_style    custom step temp epair etotal econserve press
 thermo          10
 fix             1 all nvt temp $t $t 0.1
-fix_modify 	1 energy yes
 timestep        1.0e-3
 neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
diff --git a/examples/threebody/log.08Feb21.threebody.g++.1 b/examples/threebody/log.08Feb21.threebody.g++.1
new file mode 100644
index 0000000000..51b6dfea05
--- /dev/null
+++ b/examples/threebody/log.08Feb21.threebody.g++.1
@@ -0,0 +1,373 @@
+LAMMPS (24 Dec 2020)
+  using 1 OpenMP thread(s) per MPI task
+# Simple regression tests for threebody potentials
+
+# NOTE: These are not intended to represent real materials
+
+units           metal
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+atom_modify	sort 0 0.0
+
+# temperature
+
+variable t equal 1800.0
+
+# cubic diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
+
+region          myreg block     0 4                                 0 4                                 0 4
+
+create_box      8 myreg
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
+Created 512 atoms
+  create_atoms CPU = 0.001 seconds
+
+mass            *       28.06
+
+velocity 	all create $t 5287287 loop geom
+velocity 	all create 1800 5287287 loop geom
+
+# Equilibrate using Stillinger-Weber model for silicon
+
+pair_style      sw
+pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
+Reading sw potential file Si.sw with DATE: 2007-06-11
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.77118
+  ghost atom cutoff = 4.77118
+  binsize = 2.38559, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair sw, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.983 | 2.983 | 2.983 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+       0         1800   -2220.3392   -2101.4457   -2101.4457    12358.626 
+      10    1006.0192   -2167.7053   -2101.2558   -2101.3286    13892.426 
+      20    588.26396   -2139.7132   -2100.8573   -2101.3117    11295.566 
+      30    990.55956   -2165.2164    -2099.788   -2101.3931    6279.0239 
+      40    700.12917   -2144.4279    -2098.183   -2101.3427    5594.2388 
+      50    523.64239   -2131.7796    -2097.192   -2101.3122    6013.0994 
+      60    989.47092   -2161.3716   -2096.0152   -2101.3839    5819.2688 
+      70    877.27433   -2152.4432   -2094.4975   -2101.3461    9116.6569 
+      80    800.80221   -2146.1371   -2093.2426    -2101.313     11995.66 
+      90    1293.9689   -2176.9021   -2091.4329   -2101.3848     11692.45 
+     100    1112.9699   -2162.7259   -2089.2121   -2101.3478    12263.758 
+Loop time of 0.157871 on 1 procs for 100 steps with 512 atoms
+
+Performance: 54.728 ns/day, 0.439 hours/ns, 633.430 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.14704    | 0.14704    | 0.14704    |   0.0 | 93.14
+Neigh   | 0.00247    | 0.00247    | 0.00247    |   0.0 |  1.56
+Comm    | 0.0024729  | 0.0024729  | 0.0024729  |   0.0 |  1.57
+Output  | 0.0002656  | 0.0002656  | 0.0002656  |   0.0 |  0.17
+Modify  | 0.0050237  | 0.0050237  | 0.0050237  |   0.0 |  3.18
+Other   |            | 0.0006011  |            |       |  0.38
+
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1017.00 ave        1017 max        1017 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      13988.0 ave       13988 max       13988 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 13988
+Ave neighs/atom = 27.320312
+Neighbor list builds = 2
+Dangerous builds = 0
+
+write_restart	restart.equil
+System init for write_restart ...
+
+# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 1 by 1 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.001 seconds
+
+pair_style      sw
+pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
+Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.6320004
+  ghost atom cutoff = 5.6320004
+  binsize = 2.8160002, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair sw, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.001 | 3.001 | 3.001 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699   -625.76163   -552.24781   -564.38354    462129.66 
+     110    1502.8461   -649.55768   -550.29179   -564.45814    463413.45 
+     120    1926.4523   -674.71265   -547.46675   -564.53612    486338.88 
+     130    1152.6663   -621.47264   -545.33681   -564.37203     514892.2 
+     140     1762.244   -659.86941   -543.46979    -564.4985    488159.88 
+     150    1767.8665   -657.67178   -540.90078   -564.48386    466721.31 
+     160    1075.2874   -610.12809   -539.10328   -564.36709     470151.9 
+     170    1697.9313    -649.3684   -537.21675   -564.47207    467953.71 
+     180    1856.1197   -657.14338   -534.54309   -564.48754    488372.27 
+     190    1346.1107   -621.42431    -532.5111   -564.38065    511750.04 
+     200    1919.5266   -657.26587   -530.47743   -564.47797    488684.56 
+Loop time of 0.455825 on 1 procs for 100 steps with 512 atoms
+
+Performance: 18.955 ns/day, 1.266 hours/ns, 219.382 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.44091    | 0.44091    | 0.44091    |   0.0 | 96.73
+Neigh   | 0.0054555  | 0.0054555  | 0.0054555  |   0.0 |  1.20
+Comm    | 0.0035784  | 0.0035784  | 0.0035784  |   0.0 |  0.79
+Output  | 0.00024486 | 0.00024486 | 0.00024486 |   0.0 |  0.05
+Modify  | 0.0050471  | 0.0050471  | 0.0050471  |   0.0 |  1.11
+Other   |            | 0.000592   |            |       |  0.13
+
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1428.00 ave        1428 max        1428 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      17344.0 ave       17344 max       17344 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 17344
+Ave neighs/atom = 33.875000
+Neighbor list builds = 3
+Dangerous builds = 0
+
+# Test Vashishta model for In/P
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 1 by 1 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.001 seconds
+
+pair_style      vashishta
+pair_coeff 	* * InP.vashishta In In In In P P P P
+Reading vashishta potential file InP.vashishta with DATE: 2015-10-14
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7
+  ghost atom cutoff = 7
+  binsize = 3.5, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair vashishta, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699   -1497.2988    -1423.785   -1435.9207    355619.19 
+     110     1250.545   -1504.5795   -1421.9785   -1435.9786    345188.52 
+     120    1360.2275   -1509.3443   -1419.4986   -1435.9801     333306.3 
+     130    1066.4516   -1487.9076   -1417.4664   -1435.9076    334465.11 
+     140    1481.0477   -1513.0511   -1415.2251    -1435.988     308725.1 
+     150    1216.1167   -1493.0774   -1412.7505   -1435.9217    304249.09 
+     160    1211.4398   -1490.7459    -1410.728   -1435.9164    288897.09 
+     170    1542.2025   -1510.0774    -1408.212   -1435.9608    260104.14 
+     180    1302.9041   -1491.7765   -1405.7172   -1435.8971    249514.04 
+     190    1332.3326   -1491.5271    -1403.524   -1435.9213    227537.99 
+     200    1352.1813   -1490.4513   -1401.1371   -1435.9049    207626.42 
+Loop time of 0.217808 on 1 procs for 100 steps with 512 atoms
+
+Performance: 39.668 ns/day, 0.605 hours/ns, 459.121 timesteps/s
+98.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.19635    | 0.19635    | 0.19635    |   0.0 | 90.15
+Neigh   | 0.01054    | 0.01054    | 0.01054    |   0.0 |  4.84
+Comm    | 0.0051923  | 0.0051923  | 0.0051923  |   0.0 |  2.38
+Output  | 0.00027919 | 0.00027919 | 0.00027919 |   0.0 |  0.13
+Modify  | 0.0048637  | 0.0048637  | 0.0048637  |   0.0 |  2.23
+Other   |            | 0.0005858  |            |       |  0.27
+
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1838.00 ave        1838 max        1838 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      36482.0 ave       36482 max       36482 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36482
+Ave neighs/atom = 71.253906
+Neighbor list builds = 4
+Dangerous builds = 0
+
+# Test Tersoff model for B/N/C
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 1 by 1 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.001 seconds
+
+variable	fac equal 0.6
+change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+Changing box ...
+  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
+  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
+  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
+
+pair_style      tersoff
+pair_coeff 	* * BNC.tersoff N N N C B B C B
+Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.1
+  ghost atom cutoff = 3.1
+  binsize = 1.55, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699   -3259.7676   -3186.2538   -3198.3895    1912461.3 
+     110    1772.8268   -3301.5479   -3184.4493   -3198.8218    1885295.6 
+     120    1169.7287     -3258.74   -3181.4772   -3197.9294    1898705.2 
+     130    1308.5623   -3265.1338   -3178.7007   -3197.5922    1894187.5 
+     140    1486.0361    -3274.951   -3176.7954    -3197.776    1871927.6 
+     150    1419.0362   -3267.7302   -3174.0002   -3197.2296    1925234.6 
+     160    1196.6689   -3250.1492   -3171.1069   -3196.7078    1902235.1 
+     170    1707.5846   -3281.7658   -3168.9766   -3196.9721    1863047.3 
+     180    1337.4358   -3254.9844   -3166.6442   -3196.8222    1880420.9 
+     190    1441.8052   -3259.0364   -3163.8023   -3196.3556    1904512.1 
+     200    1569.0317   -3265.0089   -3161.3714   -3196.3328    1899462.7 
+Loop time of 0.487425 on 1 procs for 100 steps with 512 atoms
+
+Performance: 17.726 ns/day, 1.354 hours/ns, 205.160 timesteps/s
+99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.47762    | 0.47762    | 0.47762    |   0.0 | 97.99
+Neigh   | 0.0014286  | 0.0014286  | 0.0014286  |   0.0 |  0.29
+Comm    | 0.0024068  | 0.0024068  | 0.0024068  |   0.0 |  0.49
+Output  | 0.00028992 | 0.00028992 | 0.00028992 |   0.0 |  0.06
+Modify  | 0.0050635  | 0.0050635  | 0.0050635  |   0.0 |  1.04
+Other   |            | 0.0006182  |            |       |  0.13
+
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1028.00 ave        1028 max        1028 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      14604.0 ave       14604 max       14604 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 14604
+Ave neighs/atom = 28.523438
+Neighbor list builds = 1
+Dangerous builds = 0
+
+Total wall time: 0:00:01
diff --git a/examples/threebody/log.08Feb21.threebody.g++.4 b/examples/threebody/log.08Feb21.threebody.g++.4
new file mode 100644
index 0000000000..f747be509d
--- /dev/null
+++ b/examples/threebody/log.08Feb21.threebody.g++.4
@@ -0,0 +1,373 @@
+LAMMPS (24 Dec 2020)
+  using 1 OpenMP thread(s) per MPI task
+# Simple regression tests for threebody potentials
+
+# NOTE: These are not intended to represent real materials
+
+units           metal
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+atom_modify	sort 0 0.0
+
+# temperature
+
+variable t equal 1800.0
+
+# cubic diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
+Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
+
+region          myreg block     0 4                                 0 4                                 0 4
+
+create_box      8 myreg
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
+Created 512 atoms
+  create_atoms CPU = 0.074 seconds
+
+mass            *       28.06
+
+velocity 	all create $t 5287287 loop geom
+velocity 	all create 1800 5287287 loop geom
+
+# Equilibrate using Stillinger-Weber model for silicon
+
+pair_style      sw
+pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
+Reading sw potential file Si.sw with DATE: 2007-06-11
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.77118
+  ghost atom cutoff = 4.77118
+  binsize = 2.38559, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair sw, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.958 | 2.958 | 2.958 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+       0         1800   -2220.3392   -2101.4457   -2101.4457    12358.626 
+      10    1006.0192   -2167.7053   -2101.2558   -2101.3286    13892.426 
+      20    588.26396   -2139.7132   -2100.8573   -2101.3117    11295.566 
+      30    990.55956   -2165.2164    -2099.788   -2101.3931    6279.0239 
+      40    700.12917   -2144.4279    -2098.183   -2101.3427    5594.2388 
+      50    523.64239   -2131.7796    -2097.192   -2101.3122    6013.0994 
+      60    989.47092   -2161.3716   -2096.0152   -2101.3839    5819.2688 
+      70    877.27433   -2152.4432   -2094.4975   -2101.3461    9116.6569 
+      80    800.80221   -2146.1371   -2093.2426    -2101.313     11995.66 
+      90    1293.9689   -2176.9021   -2091.4329   -2101.3848     11692.45 
+     100    1112.9699   -2162.7259   -2089.2121   -2101.3478    12263.758 
+Loop time of 0.0998364 on 4 procs for 100 steps with 512 atoms
+
+Performance: 86.542 ns/day, 0.277 hours/ns, 1001.639 timesteps/s
+81.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.037337   | 0.049389   | 0.069239   |   5.9 | 49.47
+Neigh   | 0.00067854 | 0.00068814 | 0.00070286 |   0.0 |  0.69
+Comm    | 0.025239   | 0.04504    | 0.056869   |   6.1 | 45.11
+Output  | 0.00015712 | 0.00082219 | 0.0028148  |   0.0 |  0.82
+Modify  | 0.0014369  | 0.0015754  | 0.0016632  |   0.2 |  1.58
+Other   |            | 0.002321   |            |       |  2.33
+
+Nlocal:        128.000 ave         132 max         125 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Nghost:        525.000 ave         528 max         521 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      3497.00 ave        3619 max        3397 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 13988
+Ave neighs/atom = 27.320312
+Neighbor list builds = 2
+Dangerous builds = 0
+
+write_restart	restart.equil
+System init for write_restart ...
+
+# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 2 by 2 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.001 seconds
+
+pair_style      sw
+pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
+Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.6320004
+  ghost atom cutoff = 5.6320004
+  binsize = 2.8160002, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair sw, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.967 | 2.967 | 2.968 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699   -625.76163   -552.24782   -564.38354    462129.66 
+     110    1502.8461   -649.55768   -550.29179   -564.45814    463413.45 
+     120    1926.4523   -674.71265   -547.46675   -564.53613    486338.88 
+     130    1152.6663   -621.47265   -545.33681   -564.37203    514892.19 
+     140     1762.244   -659.86941   -543.46979    -564.4985    488159.88 
+     150    1767.8665   -657.67179   -540.90079   -564.48386    466721.31 
+     160    1075.2874    -610.1281   -539.10328   -564.36709     470151.9 
+     170    1697.9313    -649.3684   -537.21676   -564.47208     467953.7 
+     180    1856.1197   -657.14338   -534.54309   -564.48754    488372.26 
+     190    1346.1107   -621.42432    -532.5111   -564.38065    511750.03 
+     200    1919.5266   -657.26587   -530.47743   -564.47797    488684.56 
+Loop time of 0.286556 on 4 procs for 100 steps with 512 atoms
+
+Performance: 30.151 ns/day, 0.796 hours/ns, 348.971 timesteps/s
+81.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.11093    | 0.139      | 0.16864    |   5.8 | 48.51
+Neigh   | 0.0014305  | 0.0014756  | 0.0015156  |   0.1 |  0.51
+Comm    | 0.10154    | 0.12374    | 0.16907    |   7.8 | 43.18
+Output  | 0.0001862  | 0.00030428 | 0.0006578  |   0.0 |  0.11
+Modify  | 0.0038164  | 0.019159   | 0.034146   |  10.8 |  6.69
+Other   |            | 0.002872   |            |       |  1.00
+
+Nlocal:        128.000 ave         135 max         122 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:        759.750 ave         770 max         751 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      4336.00 ave        4563 max        4128 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 17344
+Ave neighs/atom = 33.875000
+Neighbor list builds = 3
+Dangerous builds = 0
+
+# Test Vashishta model for In/P
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 2 by 2 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.001 seconds
+
+pair_style      vashishta
+pair_coeff 	* * InP.vashishta In In In In P P P P
+Reading vashishta potential file InP.vashishta with DATE: 2015-10-14
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7
+  ghost atom cutoff = 7
+  binsize = 3.5, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair vashishta, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.988 | 2.988 | 2.988 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699   -1497.2988    -1423.785   -1435.9207    355619.19 
+     110     1250.545   -1504.5795   -1421.9785   -1435.9786    345188.52 
+     120    1360.2275   -1509.3443   -1419.4986   -1435.9801     333306.3 
+     130    1066.4516   -1487.9076   -1417.4664   -1435.9076    334465.11 
+     140    1481.0477   -1513.0511   -1415.2251    -1435.988     308725.1 
+     150    1216.1167   -1493.0774   -1412.7505   -1435.9217    304249.09 
+     160    1211.4398   -1490.7459    -1410.728   -1435.9164    288897.09 
+     170    1542.2025   -1510.0774    -1408.212   -1435.9608    260104.14 
+     180    1302.9041   -1491.7765   -1405.7172   -1435.8971    249514.04 
+     190    1332.3326   -1491.5271    -1403.524   -1435.9213    227537.99 
+     200    1352.1813   -1490.4513   -1401.1371   -1435.9049    207626.42 
+Loop time of 0.14468 on 4 procs for 100 steps with 512 atoms
+
+Performance: 59.718 ns/day, 0.402 hours/ns, 691.179 timesteps/s
+81.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.047903   | 0.058669   | 0.086091   |   6.6 | 40.55
+Neigh   | 0.0027876  | 0.002852   | 0.0028808  |   0.1 |  1.97
+Comm    | 0.034642   | 0.066142   | 0.078599   |   7.1 | 45.72
+Output  | 0.00018477 | 0.0049147  | 0.019101   |  11.7 |  3.40
+Modify  | 0.0015709  | 0.0022651  | 0.0029545  |   1.4 |  1.57
+Other   |            | 0.009837   |            |       |  6.80
+
+Nlocal:        128.000 ave         131 max         124 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Nghost:        1013.25 ave        1025 max        1002 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      9120.50 ave        9356 max        8868 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+
+Total # of neighbors = 36482
+Ave neighs/atom = 71.253906
+Neighbor list builds = 4
+Dangerous builds = 0
+
+# Test Tersoff model for B/N/C
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.equil
+Reading restart file ...
+  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 2 by 2 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.005 seconds
+
+variable	fac equal 0.6
+change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+Changing box ...
+  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
+  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
+  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
+
+pair_style      tersoff
+pair_coeff 	* * BNC.tersoff N N N C B B C B
+Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.1
+  ghost atom cutoff = 3.1
+  binsize = 1.55, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.948 | 2.948 | 2.948 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699   -3259.7676   -3186.2538   -3198.3895    1912461.3 
+     110    1772.8268   -3301.5479   -3184.4493   -3198.8218    1885295.6 
+     120    1169.7287     -3258.74   -3181.4772   -3197.9294    1898705.2 
+     130    1308.5623   -3265.1338   -3178.7007   -3197.5922    1894187.5 
+     140    1486.0361    -3274.951   -3176.7954    -3197.776    1871927.6 
+     150    1419.0362   -3267.7302   -3174.0002   -3197.2296    1925234.6 
+     160    1196.6689   -3250.1492   -3171.1069   -3196.7078    1902235.1 
+     170    1707.5846   -3281.7658   -3168.9766   -3196.9721    1863047.3 
+     180    1337.4358   -3254.9844   -3166.6442   -3196.8222    1880420.9 
+     190    1441.8052   -3259.0364   -3163.8023   -3196.3556    1904512.1 
+     200    1569.0317   -3265.0089   -3161.3714   -3196.3328    1899462.7 
+Loop time of 0.348631 on 4 procs for 100 steps with 512 atoms
+
+Performance: 24.783 ns/day, 0.968 hours/ns, 286.836 timesteps/s
+81.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.13281    | 0.15657    | 0.20106    |   6.9 | 44.91
+Neigh   | 0.00037527 | 0.00039309 | 0.00040412 |   0.0 |  0.11
+Comm    | 0.12177    | 0.16672    | 0.19154    |   6.8 | 47.82
+Output  | 0.00019097 | 0.000462   | 0.0012722  |   0.0 |  0.13
+Modify  | 0.018353   | 0.020198   | 0.02302    |   1.3 |  5.79
+Other   |            | 0.004286   |            |       |  1.23
+
+Nlocal:        128.000 ave         132 max         123 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Nghost:        529.500 ave         533 max         524 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      3651.00 ave        3783 max        3494 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+
+Total # of neighbors = 14604
+Ave neighs/atom = 28.523438
+Neighbor list builds = 1
+Dangerous builds = 0
+
+Total wall time: 0:00:01
diff --git a/examples/threebody/log.13Jan21.threebody.g++.1 b/examples/threebody/log.13Jan21.threebody.g++.1
deleted file mode 100644
index 9d84547aa1..0000000000
--- a/examples/threebody/log.13Jan21.threebody.g++.1
+++ /dev/null
@@ -1,547 +0,0 @@
-LAMMPS (30 Nov 2020)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-# Simple regression tests for threebody potentials
-
-# NOTE: These are not intended to represent real materials
-
-units           metal
-
-atom_style      atomic
-atom_modify     map array
-boundary        p p p
-atom_modify	sort 0 0.0
-
-# temperature
-
-variable t equal 1800.0
-
-# cubic diamond unit cell
-
-variable a equal 5.431
-lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
-
-region          myreg block     0 4                                 0 4                                 0 4
-
-create_box      8 myreg
-Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 1 by 1 MPI processor grid
-create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
-Created 512 atoms
-  create_atoms CPU = 0.000 seconds
-
-mass            *       28.06
-
-velocity 	all create $t 5287287 loop geom
-velocity 	all create 1800 5287287 loop geom
-
-# Equilibrate using Stillinger-Weber model for silicon
-
-pair_style      sw
-pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
-Reading sw potential file Si.sw with DATE: 2007-06-11
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.77118
-  ghost atom cutoff = 4.77118
-  binsize = 2.38559, bins = 10 10 10
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair sw, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.983 | 2.983 | 2.983 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1800   -2220.3392            0   -2101.4457    12358.626 
-      10    1006.0192   -2167.7053            0   -2101.3286    13892.426 
-      20    588.26396   -2139.7132            0   -2101.3117    11295.566 
-      30    990.55956   -2165.2164            0   -2101.3931    6279.0239 
-      40    700.12917   -2144.4279            0   -2101.3427    5594.2388 
-      50    523.64239   -2131.7796            0   -2101.3122    6013.0994 
-      60    989.47092   -2161.3716            0   -2101.3839    5819.2688 
-      70    877.27433   -2152.4432            0   -2101.3461    9116.6569 
-      80    800.80221   -2146.1371            0    -2101.313     11995.66 
-      90    1293.9689   -2176.9021            0   -2101.3848     11692.45 
-     100    1112.9699   -2162.7259            0   -2101.3478    12263.758 
-Loop time of 0.092666 on 1 procs for 100 steps with 512 atoms
-
-Performance: 93.238 ns/day, 0.257 hours/ns, 1079.144 timesteps/s
-99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.089633   | 0.089633   | 0.089633   |   0.0 | 96.73
-Neigh   | 0.001474   | 0.001474   | 0.001474   |   0.0 |  1.59
-Comm    | 0.00041    | 0.00041    | 0.00041    |   0.0 |  0.44
-Output  | 0.000153   | 0.000153   | 0.000153   |   0.0 |  0.17
-Modify  | 0.000782   | 0.000782   | 0.000782   |   0.0 |  0.84
-Other   |            | 0.000214   |            |       |  0.23
-
-Nlocal:        512.000 ave         512 max         512 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        1017.00 ave        1017 max        1017 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      13988.0 ave       13988 max       13988 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 13988
-Ave neighs/atom = 27.320312
-Neighbor list builds = 2
-Dangerous builds = 0
-
-write_restart	restart.equil
-System init for write_restart ...
-
-# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 1 by 1 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.002 seconds
-
-pair_style      sw
-pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
-Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.6320004
-  ghost atom cutoff = 5.6320004
-  binsize = 2.8160002, bins = 8 8 8
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair sw, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.001 | 3.001 | 3.001 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -625.76163            0   -564.38354    462129.66 
-     110    1502.8461   -649.55768            0   -564.45814    463413.45 
-     120    1926.4523   -674.71265            0   -564.53612    486338.88 
-     130    1152.6663   -621.47264            0   -564.37203     514892.2 
-     140     1762.244   -659.86941            0    -564.4985    488159.88 
-     150    1767.8665   -657.67178            0   -564.48386    466721.31 
-     160    1075.2874   -610.12809            0   -564.36709     470151.9 
-     170    1697.9313    -649.3684            0   -564.47207    467953.71 
-     180    1856.1197   -657.14338            0   -564.48754    488372.27 
-     190    1346.1107   -621.42431            0   -564.38065    511750.04 
-     200    1919.5266   -657.26587            0   -564.47797    488684.56 
-Loop time of 0.289193 on 1 procs for 100 steps with 512 atoms
-
-Performance: 29.876 ns/day, 0.803 hours/ns, 345.790 timesteps/s
-98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.28463    | 0.28463    | 0.28463    |   0.0 | 98.42
-Neigh   | 0.002821   | 0.002821   | 0.002821   |   0.0 |  0.98
-Comm    | 0.000605   | 0.000605   | 0.000605   |   0.0 |  0.21
-Output  | 0.000176   | 0.000176   | 0.000176   |   0.0 |  0.06
-Modify  | 0.000769   | 0.000769   | 0.000769   |   0.0 |  0.27
-Other   |            | 0.000188   |            |       |  0.07
-
-Nlocal:        512.000 ave         512 max         512 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        1428.00 ave        1428 max        1428 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      17344.0 ave       17344 max       17344 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 17344
-Ave neighs/atom = 33.875000
-Neighbor list builds = 3
-Dangerous builds = 0
-
-# Test Vashishta model for In/P
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 1 by 1 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-
-pair_style      vashishta
-pair_coeff 	* * InP.vashishta In In In In P P P P
-Reading vashishta potential file InP.vashishta with DATE: 2015-10-14
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7
-  ghost atom cutoff = 7
-  binsize = 3.5, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair vashishta, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -1497.2988            0   -1435.9207    355619.19 
-     110     1250.545   -1504.5795            0   -1435.9786    345188.52 
-     120    1360.2275   -1509.3443            0   -1435.9801     333306.3 
-     130    1066.4516   -1487.9076            0   -1435.9076    334465.11 
-     140    1481.0477   -1513.0511            0    -1435.988     308725.1 
-     150    1216.1167   -1493.0774            0   -1435.9217    304249.09 
-     160    1211.4398   -1490.7459            0   -1435.9164    288897.09 
-     170    1542.2025   -1510.0774            0   -1435.9608    260104.14 
-     180    1302.9041   -1491.7765            0   -1435.8971    249514.04 
-     190    1332.3326   -1491.5271            0   -1435.9213    227537.99 
-     200    1352.1813   -1490.4513            0   -1435.9049    207626.42 
-Loop time of 0.126684 on 1 procs for 100 steps with 512 atoms
-
-Performance: 68.201 ns/day, 0.352 hours/ns, 789.366 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.11981    | 0.11981    | 0.11981    |   0.0 | 94.57
-Neigh   | 0.004903   | 0.004903   | 0.004903   |   0.0 |  3.87
-Comm    | 0.000846   | 0.000846   | 0.000846   |   0.0 |  0.67
-Output  | 0.000145   | 0.000145   | 0.000145   |   0.0 |  0.11
-Modify  | 0.000772   | 0.000772   | 0.000772   |   0.0 |  0.61
-Other   |            | 0.000207   |            |       |  0.16
-
-Nlocal:        512.000 ave         512 max         512 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        1838.00 ave        1838 max        1838 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      36482.0 ave       36482 max       36482 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 36482
-Ave neighs/atom = 71.253906
-Neighbor list builds = 4
-Dangerous builds = 0
-
-# Test Tersoff model for B/N/C
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 1 by 1 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
-Changing box ...
-  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
-  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
-  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
-
-pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
-Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 3.1
-  ghost atom cutoff = 3.1
-  binsize = 1.55, bins = 9 9 9
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -3259.7676            0   -3198.3895    1912461.3 
-     110    1772.8268   -3301.5479            0   -3198.8218    1885295.6 
-     120    1169.7287     -3258.74            0   -3197.9294    1898705.2 
-     130    1308.5623   -3265.1338            0   -3197.5922    1894187.5 
-     140    1486.0361    -3274.951            0    -3197.776    1871927.6 
-     150    1419.0362   -3267.7302            0   -3197.2296    1925234.6 
-     160    1196.6689   -3250.1492            0   -3196.7078    1902235.1 
-     170    1707.5846   -3281.7658            0   -3196.9721    1863047.3 
-     180    1337.4358   -3254.9844            0   -3196.8222    1880420.9 
-     190    1441.8052   -3259.0364            0   -3196.3556    1904512.1 
-     200    1569.0317   -3265.0089            0   -3196.3328    1899462.7 
-Loop time of 0.114312 on 1 procs for 100 steps with 512 atoms
-
-Performance: 75.583 ns/day, 0.318 hours/ns, 874.799 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.1121     | 0.1121     | 0.1121     |   0.0 | 98.06
-Neigh   | 0.000773   | 0.000773   | 0.000773   |   0.0 |  0.68
-Comm    | 0.000415   | 0.000415   | 0.000415   |   0.0 |  0.36
-Output  | 0.000136   | 0.000136   | 0.000136   |   0.0 |  0.12
-Modify  | 0.000703   | 0.000703   | 0.000703   |   0.0 |  0.61
-Other   |            | 0.000186   |            |       |  0.16
-
-Nlocal:        512.000 ave         512 max         512 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        1028.00 ave        1028 max        1028 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      14604.0 ave       14604 max       14604 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 14604
-Ave neighs/atom = 28.523438
-Neighbor list builds = 1
-Dangerous builds = 0
-
-# Test Tersoff/Mod model for Si
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 1 by 1 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-
-pair_style      tersoff/mod
-pair_coeff 	* * Si.tersoff.mod Si Si Si Si Si Si Si Si
-Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 11 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff/mod, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.986 | 2.986 | 2.986 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -2309.6047            0   -2248.2266    17662.891 
-     110    835.77436   -2289.6119            0   -2248.1918    19964.211 
-     120    1067.0735   -2303.0587            0   -2248.2414    13767.101 
-     130    957.60664   -2293.7047            0   -2248.2139    14850.338 
-     140    865.12471   -2285.7774            0   -2248.1971    17101.553 
-     150    1104.7368   -2299.5468            0   -2248.2286    13031.988 
-     160    1077.1682   -2295.3841            0   -2248.2227    13615.019 
-     170     843.8591   -2277.9713            0   -2248.1911    18966.532 
-     180    1008.7412    -2286.922            0   -2248.2075    17275.649 
-     190    1237.9346   -2299.5487            0   -2248.2305    14334.006 
-     200    1060.2161   -2285.3352            0   -2248.1952    18999.834 
-Loop time of 0.12412 on 1 procs for 100 steps with 512 atoms
-
-Performance: 69.610 ns/day, 0.345 hours/ns, 805.672 timesteps/s
-99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.12079    | 0.12079    | 0.12079    |   0.0 | 97.32
-Neigh   | 0.001821   | 0.001821   | 0.001821   |   0.0 |  1.47
-Comm    | 0.000407   | 0.000407   | 0.000407   |   0.0 |  0.33
-Output  | 0.000159   | 0.000159   | 0.000159   |   0.0 |  0.13
-Modify  | 0.000736   | 0.000736   | 0.000736   |   0.0 |  0.59
-Other   |            | 0.000203   |            |       |  0.16
-
-Nlocal:        512.000 ave         512 max         512 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        1007.00 ave        1007 max        1007 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      8884.00 ave        8884 max        8884 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 8884
-Ave neighs/atom = 17.351562
-Neighbor list builds = 3
-Dangerous builds = 0
-
-# Test Tersoff/Mod/C model for Si
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 1 by 1 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-newton on on
-pair_style      tersoff/mod/c
-pair_coeff 	* * Si.tersoff.modc Si Si Si Si Si Si Si Si
-Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.205694
-  ghost atom cutoff = 4.205694
-  binsize = 2.102847, bins = 11 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff/mod/c, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.980 | 2.980 | 2.980 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -2309.1331            0    -2247.755    20346.718 
-     110    831.93715   -2288.8853            0   -2247.7187    21758.195 
-     120    1077.6698   -2303.2846            0   -2247.7693    16036.053 
-     130    972.43247   -2294.1847            0   -2247.7467    16614.835 
-     140    815.76148   -2282.0495            0   -2247.7194    18310.116 
-     150    1072.7096   -2297.0491            0   -2247.7574    13896.767 
-     160    1061.8824   -2294.0028            0   -2247.7522    13663.179 
-     170    787.17244   -2273.8946            0   -2247.7175    18586.606 
-     180     932.5662   -2281.6828            0   -2247.7315    18154.167 
-     190    1205.7299   -2297.2769            0   -2247.7608    14504.136 
-     200    1022.5285   -2282.7039            0   -2247.7245    18710.495 
-Loop time of 0.12973 on 1 procs for 100 steps with 512 atoms
-
-Performance: 66.600 ns/day, 0.360 hours/ns, 770.832 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.12643    | 0.12643    | 0.12643    |   0.0 | 97.45
-Neigh   | 0.001798   | 0.001798   | 0.001798   |   0.0 |  1.39
-Comm    | 0.000421   | 0.000421   | 0.000421   |   0.0 |  0.32
-Output  | 0.00016    | 0.00016    | 0.00016    |   0.0 |  0.12
-Modify  | 0.000733   | 0.000733   | 0.000733   |   0.0 |  0.57
-Other   |            | 0.000192   |            |       |  0.15
-
-Nlocal:        512.000 ave         512 max         512 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        958.000 ave         958 max         958 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      8416.00 ave        8416 max        8416 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 8416
-Ave neighs/atom = 16.437500
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Total wall time: 0:00:00
diff --git a/examples/threebody/log.13Jan21.threebody.g++.4 b/examples/threebody/log.13Jan21.threebody.g++.4
deleted file mode 100644
index 621c1cab39..0000000000
--- a/examples/threebody/log.13Jan21.threebody.g++.4
+++ /dev/null
@@ -1,547 +0,0 @@
-LAMMPS (30 Nov 2020)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-# Simple regression tests for threebody potentials
-
-# NOTE: These are not intended to represent real materials
-
-units           metal
-
-atom_style      atomic
-atom_modify     map array
-boundary        p p p
-atom_modify	sort 0 0.0
-
-# temperature
-
-variable t equal 1800.0
-
-# cubic diamond unit cell
-
-variable a equal 5.431
-lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
-Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
-
-region          myreg block     0 4                                 0 4                                 0 4
-
-create_box      8 myreg
-Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
-create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
-Created 512 atoms
-  create_atoms CPU = 0.001 seconds
-
-mass            *       28.06
-
-velocity 	all create $t 5287287 loop geom
-velocity 	all create 1800 5287287 loop geom
-
-# Equilibrate using Stillinger-Weber model for silicon
-
-pair_style      sw
-pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
-Reading sw potential file Si.sw with DATE: 2007-06-11
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.77118
-  ghost atom cutoff = 4.77118
-  binsize = 2.38559, bins = 10 10 10
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair sw, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.958 | 2.958 | 2.958 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1800   -2220.3392            0   -2101.4457    12358.626 
-      10    1006.0192   -2167.7053            0   -2101.3286    13892.426 
-      20    588.26396   -2139.7132            0   -2101.3117    11295.566 
-      30    990.55956   -2165.2164            0   -2101.3931    6279.0239 
-      40    700.12917   -2144.4279            0   -2101.3427    5594.2388 
-      50    523.64239   -2131.7796            0   -2101.3122    6013.0994 
-      60    989.47092   -2161.3716            0   -2101.3839    5819.2688 
-      70    877.27433   -2152.4432            0   -2101.3461    9116.6569 
-      80    800.80221   -2146.1371            0    -2101.313     11995.66 
-      90    1293.9689   -2176.9021            0   -2101.3848     11692.45 
-     100    1112.9699   -2162.7259            0   -2101.3478    12263.758 
-Loop time of 0.0284905 on 4 procs for 100 steps with 512 atoms
-
-Performance: 303.259 ns/day, 0.079 hours/ns, 3509.942 timesteps/s
-99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.022257   | 0.023383   | 0.025192   |   0.7 | 82.07
-Neigh   | 0.00036    | 0.00037475 | 0.000387   |   0.0 |  1.32
-Comm    | 0.002084   | 0.0039075  | 0.005034   |   1.8 | 13.72
-Output  | 9.9e-05    | 0.00011525 | 0.00016    |   0.0 |  0.40
-Modify  | 0.000428   | 0.00043675 | 0.000443   |   0.0 |  1.53
-Other   |            | 0.0002728  |            |       |  0.96
-
-Nlocal:        128.000 ave         132 max         125 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Nghost:        525.000 ave         528 max         521 min
-Histogram: 1 0 0 0 1 0 0 0 1 1
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      3497.00 ave        3619 max        3397 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 13988
-Ave neighs/atom = 27.320312
-Neighbor list builds = 2
-Dangerous builds = 0
-
-write_restart	restart.equil
-System init for write_restart ...
-
-# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.000 seconds
-
-pair_style      sw
-pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
-Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.6320004
-  ghost atom cutoff = 5.6320004
-  binsize = 2.8160002, bins = 8 8 8
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair sw, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.967 | 2.967 | 2.968 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -625.76163            0   -564.38354    462129.66 
-     110    1502.8461   -649.55768            0   -564.45814    463413.45 
-     120    1926.4523   -674.71265            0   -564.53613    486338.88 
-     130    1152.6663   -621.47265            0   -564.37203    514892.19 
-     140     1762.244   -659.86941            0    -564.4985    488159.88 
-     150    1767.8665   -657.67179            0   -564.48386    466721.31 
-     160    1075.2874    -610.1281            0   -564.36709     470151.9 
-     170    1697.9313    -649.3684            0   -564.47208     467953.7 
-     180    1856.1197   -657.14338            0   -564.48754    488372.26 
-     190    1346.1107   -621.42432            0   -564.38065    511750.03 
-     200    1919.5266   -657.26587            0   -564.47797    488684.56 
-Loop time of 0.084576 on 4 procs for 100 steps with 512 atoms
-
-Performance: 102.157 ns/day, 0.235 hours/ns, 1182.369 timesteps/s
-99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.072089   | 0.074912   | 0.076672   |   0.7 | 88.57
-Neigh   | 0.000745   | 0.0008125  | 0.000883   |   0.0 |  0.96
-Comm    | 0.006054   | 0.0077975  | 0.010598   |   2.1 |  9.22
-Output  | 0.000129   | 0.00015525 | 0.000219   |   0.0 |  0.18
-Modify  | 0.000523   | 0.000578   | 0.000641   |   0.0 |  0.68
-Other   |            | 0.0003213  |            |       |  0.38
-
-Nlocal:        128.000 ave         135 max         122 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-Nghost:        759.750 ave         770 max         751 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      4336.00 ave        4563 max        4128 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-
-Total # of neighbors = 17344
-Ave neighs/atom = 33.875000
-Neighbor list builds = 3
-Dangerous builds = 0
-
-# Test Vashishta model for In/P
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-
-pair_style      vashishta
-pair_coeff 	* * InP.vashishta In In In In P P P P
-Reading vashishta potential file InP.vashishta with DATE: 2015-10-14
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7
-  ghost atom cutoff = 7
-  binsize = 3.5, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair vashishta, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.988 | 2.988 | 2.988 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -1497.2988            0   -1435.9207    355619.19 
-     110     1250.545   -1504.5795            0   -1435.9786    345188.52 
-     120    1360.2275   -1509.3443            0   -1435.9801     333306.3 
-     130    1066.4516   -1487.9076            0   -1435.9076    334465.11 
-     140    1481.0477   -1513.0511            0    -1435.988     308725.1 
-     150    1216.1167   -1493.0774            0   -1435.9217    304249.09 
-     160    1211.4398   -1490.7459            0   -1435.9164    288897.09 
-     170    1542.2025   -1510.0774            0   -1435.9608    260104.14 
-     180    1302.9041   -1491.7765            0   -1435.8971    249514.04 
-     190    1332.3326   -1491.5271            0   -1435.9213    227537.99 
-     200    1352.1813   -1490.4513            0   -1435.9049    207626.42 
-Loop time of 0.0404882 on 4 procs for 100 steps with 512 atoms
-
-Performance: 213.395 ns/day, 0.112 hours/ns, 2469.852 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.032713   | 0.033094   | 0.033544   |   0.2 | 81.74
-Neigh   | 0.001251   | 0.0012875  | 0.001308   |   0.1 |  3.18
-Comm    | 0.004788   | 0.005204   | 0.00557    |   0.4 | 12.85
-Output  | 0.000123   | 0.0001385  | 0.000182   |   0.0 |  0.34
-Modify  | 0.000492   | 0.00050725 | 0.000533   |   0.0 |  1.25
-Other   |            | 0.0002565  |            |       |  0.63
-
-Nlocal:        128.000 ave         131 max         124 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-Nghost:        1013.25 ave        1025 max        1002 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      9120.50 ave        9356 max        8868 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-
-Total # of neighbors = 36482
-Ave neighs/atom = 71.253906
-Neighbor list builds = 4
-Dangerous builds = 0
-
-# Test Tersoff model for B/N/C
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
-Changing box ...
-  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
-  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
-  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
-
-pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
-Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 3.1
-  ghost atom cutoff = 3.1
-  binsize = 1.55, bins = 9 9 9
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.948 | 2.948 | 2.948 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -3259.7676            0   -3198.3895    1912461.3 
-     110    1772.8268   -3301.5479            0   -3198.8218    1885295.6 
-     120    1169.7287     -3258.74            0   -3197.9294    1898705.2 
-     130    1308.5623   -3265.1338            0   -3197.5922    1894187.5 
-     140    1486.0361    -3274.951            0    -3197.776    1871927.6 
-     150    1419.0362   -3267.7302            0   -3197.2296    1925234.6 
-     160    1196.6689   -3250.1492            0   -3196.7078    1902235.1 
-     170    1707.5846   -3281.7658            0   -3196.9721    1863047.3 
-     180    1337.4358   -3254.9844            0   -3196.8222    1880420.9 
-     190    1441.8052   -3259.0364            0   -3196.3556    1904512.1 
-     200    1569.0317   -3265.0089            0   -3196.3328    1899462.7 
-Loop time of 0.03452 on 4 procs for 100 steps with 512 atoms
-
-Performance: 250.290 ns/day, 0.096 hours/ns, 2896.871 timesteps/s
-99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.029269   | 0.029729   | 0.030688   |   0.3 | 86.12
-Neigh   | 0.000203   | 0.00023375 | 0.000271   |   0.0 |  0.68
-Comm    | 0.00275    | 0.0036492  | 0.004132   |   0.9 | 10.57
-Output  | 0.000104   | 0.000121   | 0.000165   |   0.0 |  0.35
-Modify  | 0.000456   | 0.0004605  | 0.000463   |   0.0 |  1.33
-Other   |            | 0.000326   |            |       |  0.94
-
-Nlocal:        128.000 ave         132 max         123 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Nghost:        529.500 ave         533 max         524 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      3651.00 ave        3783 max        3494 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-
-Total # of neighbors = 14604
-Ave neighs/atom = 28.523438
-Neighbor list builds = 1
-Dangerous builds = 0
-
-# Test Tersoff/Mod model for Si
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-
-pair_style      tersoff/mod
-pair_coeff 	* * Si.tersoff.mod Si Si Si Si Si Si Si Si
-Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.3
-  ghost atom cutoff = 4.3
-  binsize = 2.15, bins = 11 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff/mod, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.950 | 2.950 | 2.950 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -2309.6047            0   -2248.2266    17662.891 
-     110    835.77436   -2289.6119            0   -2248.1918    19964.211 
-     120    1067.0735   -2303.0587            0   -2248.2414    13767.101 
-     130    957.60664   -2293.7047            0   -2248.2139    14850.338 
-     140    865.12471   -2285.7774            0   -2248.1971    17101.553 
-     150    1104.7368   -2299.5468            0   -2248.2286    13031.988 
-     160    1077.1682   -2295.3841            0   -2248.2227    13615.019 
-     170     843.8591   -2277.9713            0   -2248.1911    18966.532 
-     180    1008.7412    -2286.922            0   -2248.2075    17275.649 
-     190    1237.9346   -2299.5487            0   -2248.2305    14334.006 
-     200    1060.2161   -2285.3352            0   -2248.1952    18999.834 
-Loop time of 0.043388 on 4 procs for 100 steps with 512 atoms
-
-Performance: 199.133 ns/day, 0.121 hours/ns, 2304.785 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.033874   | 0.036197   | 0.037433   |   0.7 | 83.43
-Neigh   | 0.000538   | 0.00055575 | 0.000575   |   0.0 |  1.28
-Comm    | 0.004381   | 0.0055505  | 0.007783   |   1.8 | 12.79
-Output  | 0.000141   | 0.0001635  | 0.000228   |   0.0 |  0.38
-Modify  | 0.000532   | 0.000615   | 0.000692   |   0.0 |  1.42
-Other   |            | 0.000306   |            |       |  0.71
-
-Nlocal:        128.000 ave         135 max         121 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Nghost:        515.000 ave         518 max         508 min
-Histogram: 1 0 0 0 0 0 0 0 1 2
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      2221.00 ave        2328 max        2103 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-
-Total # of neighbors = 8884
-Ave neighs/atom = 17.351562
-Neighbor list builds = 3
-Dangerous builds = 0
-
-# Test Tersoff/Mod/C model for Si
-
-clear
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
-  using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
-Reading restart file ...
-  restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
-  restoring atom style atomic from restart
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
-  pair style sw stores no restart info
-  512 atoms
-  read_restart CPU = 0.001 seconds
-newton on on
-pair_style      tersoff/mod/c
-pair_coeff 	* * Si.tersoff.modc Si Si Si Si Si Si Si Si
-Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09
-
-thermo          10
-fix             1 all nvt temp $t $t 0.1
-fix             1 all nvt temp 1800 $t 0.1
-fix             1 all nvt temp 1800 1800 0.1
-Resetting global fix info from restart file:
-  fix style: nvt, fix ID: 1
-fix_modify 	1 energy yes
-timestep        1.0e-3
-neighbor        1.0 bin
-neigh_modify    every 1 delay 10 check yes
-run             100
-All restart file global fix info was re-assigned
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.205694
-  ghost atom cutoff = 4.205694
-  binsize = 2.102847, bins = 11 11 11
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair tersoff/mod/c, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.950 | 2.950 | 2.950 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     100    1112.9699   -2309.1331            0    -2247.755    20346.718 
-     110    831.93715   -2288.8853            0   -2247.7187    21758.195 
-     120    1077.6698   -2303.2846            0   -2247.7693    16036.053 
-     130    972.43247   -2294.1847            0   -2247.7467    16614.835 
-     140    815.76148   -2282.0495            0   -2247.7194    18310.116 
-     150    1072.7096   -2297.0491            0   -2247.7574    13896.767 
-     160    1061.8824   -2294.0028            0   -2247.7522    13663.179 
-     170    787.17244   -2273.8946            0   -2247.7175    18586.606 
-     180     932.5662   -2281.6828            0   -2247.7315    18154.167 
-     190    1205.7299   -2297.2769            0   -2247.7608    14504.136 
-     200    1022.5285   -2282.7039            0   -2247.7245    18710.495 
-Loop time of 0.0526065 on 4 procs for 100 steps with 512 atoms
-
-Performance: 164.238 ns/day, 0.146 hours/ns, 1900.906 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.044962   | 0.045875   | 0.046737   |   0.3 | 87.20
-Neigh   | 0.000603   | 0.00062075 | 0.000646   |   0.0 |  1.18
-Comm    | 0.003882   | 0.0047085  | 0.005598   |   1.0 |  8.95
-Output  | 0.000159   | 0.0001995  | 0.000321   |   0.0 |  0.38
-Modify  | 0.000767   | 0.0007775  | 0.000792   |   0.0 |  1.48
-Other   |            | 0.0004255  |            |       |  0.81
-
-Nlocal:        128.000 ave         131 max         122 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:        483.000 ave         485 max         479 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      2104.00 ave        2169 max        2008 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-
-Total # of neighbors = 8416
-Ave neighs/atom = 16.437500
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Total wall time: 0:00:00
diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp
index 7c2fe3b33c..df122b1be4 100644
--- a/lib/colvars/colvargrid.cpp
+++ b/lib/colvars/colvargrid.cpp
@@ -423,8 +423,8 @@ void integrate_potential::atimes(const std::vector<cvm::real> &A, std::vector<cv
       index++;
     }
     // Edges along x (x components only)
-    index = 0; // Follows left edge
-    index2 = h * (w - 1); // Follows right edge
+    index = 0L; // Follows left edge
+    index2 = h * static_cast<size_t>(w - 1); // Follows right edge
     if (periodic[0]) {
       xm =  h * (w - 1);
       xp =  h;
@@ -478,7 +478,7 @@ void integrate_potential::atimes(const std::vector<cvm::real> &A, std::vector<cv
       index += 2; // skip the edges and move to next column
     }
     // Edges along y (y components only)
-    index = 0; // Follows bottom edge
+    index = 0L; // Follows bottom edge
     index2 = h - 1; // Follows top edge
     if (periodic[1]) {
       fact = periodic[0] ? 1.0 : 0.5;
@@ -545,7 +545,7 @@ void integrate_potential::atimes(const std::vector<cvm::real> &A, std::vector<cv
     cvm::real ifactz = 1 / factz;
 
     // All x components except on x edges
-    index = d * h; // Skip left slab
+    index = d * static_cast<size_t>(h); // Skip left slab
     fact = facty * factz;
     for (i=1; i<w-1; i++) {
       for (j=0; j<d; j++) { // full range of y
@@ -564,8 +564,8 @@ void integrate_potential::atimes(const std::vector<cvm::real> &A, std::vector<cv
       }
     }
     // Edges along x (x components only)
-    index = 0; // Follows left slab
-    index2 = d * h * (w - 1); // Follows right slab
+    index = 0L; // Follows left slab
+    index2 = static_cast<size_t>(d) * h * (w - 1); // Follows right slab
     if (periodic[0]) {
       xm =  d * h * (w - 1);
       xp =  d * h;
@@ -639,8 +639,8 @@ void integrate_potential::atimes(const std::vector<cvm::real> &A, std::vector<cv
       index += 2 * h; // skip columns in front and back slabs
     }
     // Edges along y (y components only)
-    index = 0; // Follows front slab
-    index2 = h * (d - 1); // Follows back slab
+    index = 0L; // Follows front slab
+    index2 = h * static_cast<size_t>(d - 1); // Follows back slab
     if (periodic[1]) {
       ym = h * (d - 1);
       yp = h;
@@ -664,8 +664,8 @@ void integrate_potential::atimes(const std::vector<cvm::real> &A, std::vector<cv
         LA[index2] += fact * ffy * (A[index2 - yp] + A[index2 - ym] - 2.0 * A[index2]);
         index++;
         index2++;
-        index  += h * (d - 1);
-        index2 += h * (d - 1);
+        index  += h * static_cast<size_t>(d - 1);
+        index2 += h * static_cast<size_t>(d - 1);
       }
     } else {
       ym = -h;
@@ -691,8 +691,8 @@ void integrate_potential::atimes(const std::vector<cvm::real> &A, std::vector<cv
         LA[index2] += fact * ffy * (A[index2 + ym] - A[index2]);
         index++;
         index2++;
-        index  += h * (d - 1);
-        index2 += h * (d - 1);
+        index  += h * static_cast<size_t>(d - 1);
+        index2 += h * static_cast<size_t>(d - 1);
       }
     }
 
diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h
index 427e5b0825..17d049a6eb 100644
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@@ -59,7 +59,7 @@ protected:
   {
     size_t addr = 0;
     for (size_t i = 0; i < nd; i++) {
-      addr += ix[i]*nxc[i];
+      addr += ix[i]*static_cast<size_t>(nxc[i]);
       if (cvm::debug()) {
         if (ix[i] >= nx[i]) {
           cvm::error("Error: exceeding bounds in colvar_grid.\n", BUG_ERROR);
diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py
index d06a37567a..4a14c503a6 100644
--- a/lib/gpu/Install.py
+++ b/lib/gpu/Install.py
@@ -46,10 +46,10 @@ parser.add_argument("-b", "--build", action="store_true",
                     help="build the GPU library from scratch from a customized Makefile.auto")
 parser.add_argument("-m", "--machine", default='linux',
                     help="suffix of Makefile.machine used as base for customizing Makefile.auto")
-parser.add_argument("-a", "--arch", default='sm_30',
+parser.add_argument("-a", "--arch", default='sm_50',
                     choices=['sm_12', 'sm_13', 'sm_20', 'sm_21', 'sm_30', 'sm_35', 'sm_37',
-                             'sm_50', 'sm_52', 'sm_60', 'sm_61', 'sm_70', 'sm_75'],
-                    help="set GPU architecture and instruction set (default: 'sm_30')")
+                             'sm_50', 'sm_52', 'sm_60', 'sm_61', 'sm_70', 'sm_75', 'sm_80'],
+                    help="set GPU architecture and instruction set (default: 'sm_50')")
 parser.add_argument("-p", "--precision", default='mixed', choices=['single', 'mixed', 'double'],
                     help="set GPU kernel precision mode (default: mixed)")
 parser.add_argument("-e", "--extramake", default='standard',
diff --git a/lib/gpu/Makefile.cuda b/lib/gpu/Makefile.cuda
index d357ebf0e4..e03b59979a 100644
--- a/lib/gpu/Makefile.cuda
+++ b/lib/gpu/Makefile.cuda
@@ -30,6 +30,7 @@ AR = ar
 BSH = /bin/sh
 
 CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
+CUDA_MPS  =
 
 # device code compiler and settings
 
@@ -37,7 +38,8 @@ NVCC = nvcc
 
 CUDA_ARCH = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] \
 	    -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \
-	    -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75]
+	    -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75] \
+	    -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86]
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
 CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler -fPIC
@@ -51,7 +53,7 @@ BIN2C = $(CUDA_HOME)/bin/bin2c
 
 CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
 CUDR_OPTS = -O2 $(LMP_INC)
-CUDR  = $(CUDR_CPP) $(CUDR_OPTS) $(CUDA_PRECISION) $(CUDA_INCLUDE) \
+CUDR  = $(CUDR_CPP) $(CUDR_OPTS) $(CUDA_PROXY) $(CUDA_PRECISION) $(CUDA_INCLUDE) \
          $(CUDPP_OPT)
 
 # Headers for Geryon
diff --git a/lib/gpu/Makefile.cuda_mps b/lib/gpu/Makefile.cuda_mps
new file mode 100644
index 0000000000..21aac89151
--- /dev/null
+++ b/lib/gpu/Makefile.cuda_mps
@@ -0,0 +1,151 @@
+# /* ----------------------------------------------------------------------
+#  Generic Linux Makefile for CUDA
+#     - change CUDA_ARCH for your GPU
+# ------------------------------------------------------------------------- */
+
+# which file will be copied to Makefile.lammps
+
+EXTRAMAKE = Makefile.lammps.standard
+
+ifeq ($(CUDA_HOME),)
+CUDA_HOME = /usr/local/cuda
+endif
+
+# this setting should match LAMMPS Makefile
+# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
+
+LMP_INC = -DLAMMPS_SMALLBIG
+
+# precision for GPU calculations
+# -D_SINGLE_SINGLE  # Single precision for all calculations
+# -D_DOUBLE_DOUBLE  # Double precision for all calculations
+# -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
+
+CUDA_PRECISION = -D_SINGLE_DOUBLE
+
+BIN_DIR = ./
+OBJ_DIR = ./
+LIB_DIR = ./
+AR = ar
+BSH = /bin/sh
+
+CUDPP_OPT =
+CUDA_MPS  = -DCUDA_PROXY
+
+# device code compiler and settings
+
+NVCC = nvcc
+
+CUDA_ARCH = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] \
+	    -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \
+	    -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75] \
+	    -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86]
+CUDA_INCLUDE = -I$(CUDA_HOME)/include
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
+CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler -fPIC
+CUDA_LINK = $(CUDA_LIB) -lcudart
+CUDA  = $(NVCC) $(CUDA_INCLUDE) $(CUDA_OPTS) -Icudpp_mini $(CUDA_ARCH) \
+             $(CUDA_PRECISION)
+
+BIN2C = $(CUDA_HOME)/bin/bin2c
+
+# host code compiler and settings
+
+CUDR_CPP = mpicxx -fopenmp -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
+CUDR_OPTS = -O2 $(LMP_INC)
+CUDR  = $(CUDR_CPP) $(CUDR_OPTS) $(CUDA_PROXY) $(CUDA_PRECISION) $(CUDA_INCLUDE) \
+         $(CUDPP_OPT)
+
+# Headers for Geryon
+UCL_H  = $(wildcard ./geryon/ucl*.h)
+NVD_H  = $(wildcard ./geryon/nvd*.h) $(UCL_H) lal_preprocessor.h
+ALL_H  =  $(NVD_H) $(wildcard ./lal_*.h)
+
+# Source files
+SRCS := $(wildcard ./lal_*.cpp)
+OBJS := $(subst ./,$(OBJ_DIR)/,$(SRCS:%.cpp=%.o))
+CUS  := $(wildcard lal_*.cu)
+CUHS := $(filter-out pppm_cubin.h, $(CUS:lal_%.cu=%_cubin.h)) pppm_f_cubin.h pppm_d_cubin.h
+CUHS := $(addprefix $(OBJ_DIR)/, $(CUHS))
+
+ifdef CUDPP_OPT
+CUDPP = $(OBJ_DIR)/cudpp.o $(OBJ_DIR)/cudpp_plan.o \
+        $(OBJ_DIR)/cudpp_maximal_launch.o $(OBJ_DIR)/cudpp_plan_manager.o \
+        $(OBJ_DIR)/radixsort_app.cu_o $(OBJ_DIR)/scan_app.cu_o
+endif
+
+# targets
+
+GPU_LIB = $(LIB_DIR)/libgpu.a
+
+EXECS = $(BIN_DIR)/nvc_get_devices
+
+all: $(OBJ_DIR) $(CUHS) $(GPU_LIB) $(EXECS)
+
+$(OBJ_DIR):
+	mkdir -p $@
+
+# device code compilation
+
+$(OBJ_DIR)/pppm_f.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h
+	$(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=float -Dgrdtyp4=float4 -o $@ lal_pppm.cu
+
+$(OBJ_DIR)/pppm_f_cubin.h: $(OBJ_DIR)/pppm_f.cubin
+	$(BIN2C) -c -n pppm_f $(OBJ_DIR)/pppm_f.cubin > $(OBJ_DIR)/pppm_f_cubin.h
+
+$(OBJ_DIR)/pppm_d.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h
+	$(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=double -Dgrdtyp4=double4 -o $@ lal_pppm.cu
+
+$(OBJ_DIR)/pppm_d_cubin.h: $(OBJ_DIR)/pppm_d.cubin
+	$(BIN2C) -c -n pppm_d $(OBJ_DIR)/pppm_d.cubin > $(OBJ_DIR)/pppm_d_cubin.h
+
+$(OBJ_DIR)/%_cubin.h: lal_%.cu  $(ALL_H)
+	$(CUDA) --fatbin -DNV_KERNEL -o $(OBJ_DIR)/$*.cubin $(OBJ_DIR)/lal_$*.cu
+	$(BIN2C) -c -n $* $(OBJ_DIR)/$*.cubin > $@
+	@rm $(OBJ_DIR)/$*.cubin
+
+# host code compilation
+
+$(OBJ_DIR)/lal_%.o: lal_%.cpp $(CUHS) $(ALL_H)
+	$(CUDR) -o $@ -c $< -I$(OBJ_DIR)
+
+#ifdef CUDPP_OPT
+$(OBJ_DIR)/cudpp.o: cudpp_mini/cudpp.cpp
+	$(CUDR) -o $@ -c cudpp_mini/cudpp.cpp -Icudpp_mini
+
+$(OBJ_DIR)/cudpp_plan.o: cudpp_mini/cudpp_plan.cpp
+	$(CUDR) -o $@ -c cudpp_mini/cudpp_plan.cpp -Icudpp_mini
+
+$(OBJ_DIR)/cudpp_maximal_launch.o: cudpp_mini/cudpp_maximal_launch.cpp
+	$(CUDR) -o $@ -c cudpp_mini/cudpp_maximal_launch.cpp -Icudpp_mini
+
+$(OBJ_DIR)/cudpp_plan_manager.o: cudpp_mini/cudpp_plan_manager.cpp
+	$(CUDR) -o $@ -c cudpp_mini/cudpp_plan_manager.cpp -Icudpp_mini
+
+$(OBJ_DIR)/radixsort_app.cu_o: cudpp_mini/radixsort_app.cu
+	$(CUDA) -o $@ -c cudpp_mini/radixsort_app.cu
+
+$(OBJ_DIR)/scan_app.cu_o: cudpp_mini/scan_app.cu
+	$(CUDA) -o $@ -c cudpp_mini/scan_app.cu
+#endif
+
+# build libgpu.a
+
+$(GPU_LIB): $(OBJS) $(CUDPP)
+	$(AR) -crusv $(GPU_LIB) $(OBJS) $(CUDPP)
+	@cp $(EXTRAMAKE) Makefile.lammps
+ 
+# test app for querying device info
+
+$(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
+	$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda 
+
+clean:
+	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo
+
+veryclean: clean
+	-rm -rf *~ *.linkinfo
+
+cleanlib:
+	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUHS) *.linkinfo
+
diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip
index e2fd3c22d7..dbdef433ec 100644
--- a/lib/gpu/Makefile.hip
+++ b/lib/gpu/Makefile.hip
@@ -17,7 +17,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 HIP_PRECISION = -D_SINGLE_DOUBLE
 
 HIP_OPTS = -O3
-HIP_HOST_OPTS = -Wno-deprecated-declarations
+HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp
 HIP_HOST_INCLUDE =
 
 # use device sort
diff --git a/lib/gpu/Makefile.lammps.mac_ocl b/lib/gpu/Makefile.lammps.mac_ocl
index f6c8a36430..0073efa2ba 100644
--- a/lib/gpu/Makefile.lammps.mac_ocl
+++ b/lib/gpu/Makefile.lammps.mac_ocl
@@ -1,5 +1,5 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-gpu_SYSINC =
+gpu_SYSINC = -DFFT_SINGLE
 gpu_SYSLIB = -framework OpenCL
 gpu_SYSPATH = 
diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux
index da18ae41ca..5fff81072b 100644
--- a/lib/gpu/Makefile.linux
+++ b/lib/gpu/Makefile.linux
@@ -41,6 +41,10 @@ CUDA_ARCH = -arch=sm_50
 # Turing hardware
 #CUDA_ARCH = -arch=sm_75
 
+# Ampere hardware
+#CUDA_ARCH = -arch=sm_80
+#CUDA_ARCH = -arch=sm_86
+
 # this setting should match LAMMPS Makefile
 # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
 
diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi
index e0c250a951..aa7d92572d 100644
--- a/lib/gpu/Makefile.linux_multi
+++ b/lib/gpu/Makefile.linux_multi
@@ -31,9 +31,24 @@ NVCC = nvcc
 CUDA_ARCH = -arch=sm_50
 #CUDA_ARCH = -arch=sm_52
 
+# Pascal hardware
+#CUDA_ARCH = -arch=sm_60
+#CUDA_ARCH = -arch=sm_61
+
+# Volta hardware
+#CUDA_ARCH = -arch=sm_70
+
+# Turing hardware
+#CUDA_ARCH = -arch=sm_75
+
+# Ampere hardware
+#CUDA_ARCH = -arch=sm_80
+#CUDA_ARCH = -arch=sm_86
+
 CUDA_CODE = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] \
 	    -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \
-	    -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75]
+	    -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75] \
+	    -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86]
 
 CUDA_ARCH += $(CUDA_CODE)
 
diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl
index 2aea7f5a46..43d012dc4a 100644
--- a/lib/gpu/Makefile.linux_opencl
+++ b/lib/gpu/Makefile.linux_opencl
@@ -1,25 +1,21 @@
 # /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for OpenCL 
+#  Generic Linux Makefile for OpenCL - Mixed precision
 # ------------------------------------------------------------------------- */
 
 # which file will be copied to Makefile.lammps
 
 EXTRAMAKE = Makefile.lammps.opencl
 
-# OCL_TUNE = -DFERMI_OCL       # -- Uncomment for NVIDIA Fermi
-# OCL_TUNE = -DKEPLER_OCL    # -- Uncomment for NVIDIA Kepler
-# OCL_TUNE = -DCYPRESS_OCL   # -- Uncomment for AMD Cypress
-OCL_TUNE = -DGENERIC_OCL   # -- Uncomment for generic device
-
 # this setting should match LAMMPS Makefile
 # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
 
 LMP_INC = -DLAMMPS_SMALLBIG
 
-OCL_INC = -I/usr/local/cuda/include  # Path to CL directory
-OCL_CPP = mpic++ $(DEFAULT_DEVICE) -O3 -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) -std=c++11
-OCL_LINK = -L/usr/local/cuda/lib64 -lOpenCL
+OCL_INC = 
+OCL_CPP = mpic++ -std=c++11 -O3 -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC)
+OCL_LINK = -lOpenCL
 OCL_PREC = -D_SINGLE_DOUBLE
+OCL_TUNE = -fopenmp -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT
 
 BIN_DIR = ./
 OBJ_DIR = ./
@@ -28,4 +24,3 @@ AR = ar
 BSH = /bin/sh
 
 include Opencl.makefile
-
diff --git a/lib/gpu/Makefile.mac_opencl b/lib/gpu/Makefile.mac_opencl
index 62b58c1cef..ae7e8ca6fd 100644
--- a/lib/gpu/Makefile.mac_opencl
+++ b/lib/gpu/Makefile.mac_opencl
@@ -1,19 +1,17 @@
 # /* ----------------------------------------------------------------------   
-#  Generic Mac Makefile for OpenCL 
+#  Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE
 # ------------------------------------------------------------------------- */
 
 # which file will be copied to Makefile.lammps
 
 EXTRAMAKE = Makefile.lammps.mac_ocl
 
-OCL_TUNE = -DFERMI_OCL       # -- Uncomment for NVIDIA Fermi
-# OCL_TUNE = -DKEPLER_OCL    # -- Uncomment for NVIDIA Kepler
-# OCL_TUNE = -DCYPRESS_OCL   # -- Uncomment for AMD Cypress
-# OCL_TUNE = -DGENERIC_OCL   # -- Uncomment for generic device
+LMP_INC = -DLAMMPS_SMALLBIG
 
-OCL_CPP = mpic++ -O3 -DMPI_GERYON -DUCL_NO_EXIT
+OCL_CPP = clang++ -std=c++11 -O3 -I../../src/STUBS
 OCL_LINK = -framework OpenCL
 OCL_PREC = -D_SINGLE_SINGLE
+OCL_TUNE = -DUCL_NO_EXIT
 
 BIN_DIR = ./
 OBJ_DIR = ./
diff --git a/lib/gpu/Makefile.mac_opencl_mpi b/lib/gpu/Makefile.mac_opencl_mpi
new file mode 100644
index 0000000000..9be9f07e93
--- /dev/null
+++ b/lib/gpu/Makefile.mac_opencl_mpi
@@ -0,0 +1,23 @@
+# /* ----------------------------------------------------------------------   
+#  Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE
+# ------------------------------------------------------------------------- */
+
+# which file will be copied to Makefile.lammps
+
+EXTRAMAKE = Makefile.lammps.mac_ocl
+
+LMP_INC = -DLAMMPS_SMALLBIG
+
+OCL_CPP = mpicxx -std=c++11 -O3 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+OCL_LINK = -framework OpenCL
+OCL_PREC = -D_SINGLE_SINGLE
+OCL_TUNE = -DUCL_NO_EXIT -DMPI_GERYON
+
+BIN_DIR = ./
+OBJ_DIR = ./
+LIB_DIR = ./
+AR = ar
+BSH = /bin/sh
+
+include Opencl.makefile
+
diff --git a/lib/gpu/Makefile.oneapi b/lib/gpu/Makefile.oneapi
new file mode 100644
index 0000000000..015ab47057
--- /dev/null
+++ b/lib/gpu/Makefile.oneapi
@@ -0,0 +1,26 @@
+# /* ----------------------------------------------------------------------
+#  Generic Linux Makefile for OpenCL
+# ------------------------------------------------------------------------- */
+
+# which file will be copied to Makefile.lammps
+
+EXTRAMAKE = Makefile.lammps.opencl
+
+# this setting should match LAMMPS Makefile
+# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
+
+LMP_INC = -DLAMMPS_SMALLBIG
+
+OCL_INC =
+OCL_CPP = mpiicpc -std=c++11 -xHost -O2 -qopenmp -qopenmp-simd  -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC)
+OCL_LINK = -lOpenCL
+OCL_PREC = -D_SINGLE_DOUBLE
+OCL_TUNE = -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT -fp-model fast=2 -no-prec-div
+
+BIN_DIR = ./
+OBJ_DIR = ./
+LIB_DIR = ./
+AR = ar
+BSH = /bin/sh
+
+include Opencl.makefile
diff --git a/lib/gpu/Makefile.opencl b/lib/gpu/Makefile.opencl
deleted file mode 100644
index aa7806b542..0000000000
--- a/lib/gpu/Makefile.opencl
+++ /dev/null
@@ -1,92 +0,0 @@
-# /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for OpenCL 
-# ------------------------------------------------------------------------- */
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.opencl
-
-# this setting should match LAMMPS Makefile
-# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
-
-LMP_INC = -DLAMMPS_SMALLBIG
-
-# precision for GPU calculations
-# -D_SINGLE_SINGLE  # Single precision for all calculations
-# -D_DOUBLE_DOUBLE  # Double precision for all calculations
-# -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
-
-OCL_PREC = -D_SINGLE_DOUBLE
-
-BIN_DIR = ./
-OBJ_DIR = ./
-LIB_DIR = ./
-AR = ar
-BSH = /bin/sh
-
-# Compiler and linker settings
-
-# OCL_TUNE = -DFERMI_OCL     # -- Uncomment for NVIDIA Fermi
-# OCL_TUNE = -DKEPLER_OCL    # -- Uncomment for NVIDIA Kepler
-# OCL_TUNE = -DCYPRESS_OCL   # -- Uncomment for AMD Cypress
-OCL_TUNE = -DGENERIC_OCL   # -- Uncomment for generic device
-
-OCL_INC = -I/usr/local/cuda/include  # Path to CL directory
-OCL_CPP = mpic++ $(DEFAULT_DEVICE) -g -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC)
-OCL_LINK = -lOpenCL
-OCL  = $(OCL_CPP) $(OCL_PREC) $(OCL_TUNE) -DUSE_OPENCL
-
-# Headers for Geryon
-UCL_H  = $(wildcard ./geryon/ucl*.h)
-OCL_H  = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_preprocessor.h
-PRE1_H = lal_preprocessor.h lal_aux_fun1.h
-ALL_H  =  $(OCL_H) $(wildcard ./lal_*.h)
-
-# Source files
-SRCS := $(wildcard ./lal_*.cpp)
-OBJS := $(subst ./,$(OBJ_DIR)/,$(SRCS:%.cpp=%.o))
-CUS  := $(wildcard lal_*.cu)
-KERS := $(subst ./,$(OBJ_DIR)/,$(CUS:lal_%.cu=%_cl.h))
-KERS := $(addprefix $(OBJ_DIR)/, $(KERS))
-
-# targets
-
-GPU_LIB = $(LIB_DIR)/libgpu.a
-
-EXECS = $(BIN_DIR)/ocl_get_devices
-
-all: $(OBJ_DIR) $(KERS) $(GPU_LIB) $(EXECS)
-
-$(OBJ_DIR):
-	mkdir -p $@
-
-# device code compilation
-
-$(OBJ_DIR)/%_cl.h: lal_%.cu $(PRE1_H)
-	$(BSH) ./geryon/file_to_cstr.sh $* $(PRE1_H) $< $@;
-
-# host code compilation
-
-$(OBJ_DIR)/lal_%.o: lal_%.cpp $(KERS)
-	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
-
-# build libgpu.a
-
-$(GPU_LIB): $(OBJS)
-	$(AR) -crusv $(GPU_LIB) $(OBJS)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# test app for querying device info
-
-$(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL_H)
-	$(OCL) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_OPENCL $(OCL_LINK)
-
-clean:
-	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(KERS) *.linkinfo
-
-veryclean: clean
-	-rm -rf *~ *.linkinfo
-
-cleanlib:
-	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(KERS) *.linkinfo
-
diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile
index 6716388562..d3275b890f 100644
--- a/lib/gpu/Nvidia.makefile
+++ b/lib/gpu/Nvidia.makefile
@@ -1,6 +1,7 @@
 # Headers for Geryon
 UCL_H  = $(wildcard ./geryon/ucl*.h)
-NVD_H  = $(wildcard ./geryon/nvd*.h) $(UCL_H) lal_preprocessor.h
+NVD_H  = $(wildcard ./geryon/nvd*.h) $(UCL_H) lal_preprocessor.h \
+         lal_pre_cuda_hip.h
 ALL_H  =  $(NVD_H) $(wildcard ./lal_*.h)
 
 # Source files
@@ -39,17 +40,21 @@ BIN2C = $(CUDA_HOME)/bin/bin2c
 
 # device code compilation
 
-$(OBJ_DIR)/pppm_f.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h
+$(OBJ_DIR)/pppm_f.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h \
+                         lal_pre_cuda_hip.h
 	$(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=float -Dgrdtyp4=float4 -o $@ lal_pppm.cu
 
 $(OBJ_DIR)/pppm_f_cubin.h: $(OBJ_DIR)/pppm_f.cubin
 	$(BIN2C) -c -n pppm_f $(OBJ_DIR)/pppm_f.cubin > $(OBJ_DIR)/pppm_f_cubin.h
+	rm $(OBJ_DIR)/pppm_f.cubin
 
-$(OBJ_DIR)/pppm_d.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h
+$(OBJ_DIR)/pppm_d.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h \
+                         lal_pre_cuda_hip.h
 	$(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=double -Dgrdtyp4=double4 -o $@ lal_pppm.cu
 
 $(OBJ_DIR)/pppm_d_cubin.h: $(OBJ_DIR)/pppm_d.cubin
 	$(BIN2C) -c -n pppm_d $(OBJ_DIR)/pppm_d.cubin > $(OBJ_DIR)/pppm_d_cubin.h
+	rm $(OBJ_DIR)/pppm_d.cubin
 
 $(OBJ_DIR)/%_cubin.h: lal_%.cu  $(ALL_H)
 	$(CUDA) --fatbin -DNV_KERNEL -o $(OBJ_DIR)/$*.cubin $(OBJ_DIR)/lal_$*.cu
@@ -93,7 +98,7 @@ $(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
 	$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda 
 
 clean:
-	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo
+	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.cubin *.linkinfo
 
 veryclean: clean
 	-rm -rf *~ *.linkinfo
diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile
index 996a564998..2ff98827d4 100644
--- a/lib/gpu/Opencl.makefile
+++ b/lib/gpu/Opencl.makefile
@@ -1,8 +1,15 @@
+# Common headers for kernels
+PRE1_H = lal_preprocessor.h lal_aux_fun1.h
+
 # Headers for Geryon
 UCL_H  = $(wildcard ./geryon/ucl*.h)
-OCL_H  = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_preprocessor.h
-PRE1_H = lal_preprocessor.h lal_aux_fun1.h
-ALL_H  =  $(OCL_H) $(wildcard ./lal_*.h)
+OCL_H  = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_precision.h
+
+# Headers for Host files
+HOST_H = lal_answer.h lal_atom.h lal_balance.h lal_base_atomic.h \
+         lal_base_charge.h lal_base_dipole.h lal_base_dpd.h \
+         lal_base_ellipsoid.h lal_base_three.h lal_device.h lal_neighbor.h \
+         lal_neighbor_shared.h lal_pre_ocl_config.h $(OCL_H)
 
 # Source files
 SRCS := $(wildcard ./lal_*.cpp)
@@ -28,12 +35,75 @@ OCL  = $(OCL_CPP) $(OCL_PREC) $(OCL_TUNE) -DUSE_OPENCL
 
 # device code compilation
 
+$(OBJ_DIR)/atom_cl.h: lal_atom.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh atom lal_preprocessor.h lal_atom.cu $(OBJ_DIR)/atom_cl.h
+
+$(OBJ_DIR)/neighbor_cpu_cl.h: lal_neighbor_cpu.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh neighbor_cpu lal_preprocessor.h lal_neighbor_cpu.cu $(OBJ_DIR)/neighbor_cpu_cl.h
+
+$(OBJ_DIR)/neighbor_gpu_cl.h: lal_neighbor_gpu.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh neighbor_gpu lal_preprocessor.h lal_neighbor_gpu.cu $(OBJ_DIR)/neighbor_gpu_cl.h
+
+$(OBJ_DIR)/device_cl.h: lal_device.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh device lal_preprocessor.h lal_device.cu $(OBJ_DIR)/device_cl.h
+
+$(OBJ_DIR)/pppm_cl.h: lal_pppm.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh pppm lal_preprocessor.h lal_pppm.cu $(OBJ_DIR)/pppm_cl.h;
+
+$(OBJ_DIR)/ellipsoid_nbor_cl.h: lal_ellipsoid_nbor.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh ellipsoid_nbor lal_preprocessor.h lal_ellipsoid_nbor.cu $(OBJ_DIR)/ellipsoid_nbor_cl.h
+
+$(OBJ_DIR)/gayberne_cl.h: lal_gayberne.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh gayberne $(PRE1_H) lal_ellipsoid_extra.h lal_gayberne.cu $(OBJ_DIR)/gayberne_cl.h;
+
+$(OBJ_DIR)/gayberne_lj_cl.h: lal_gayberne_lj.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh gayberne_lj $(PRE1_H) lal_ellipsoid_extra.h lal_gayberne_lj.cu $(OBJ_DIR)/gayberne_lj_cl.h;
+
+$(OBJ_DIR)/re_squared_cl.h: lal_re_squared.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh re_squared $(PRE1_H) lal_ellipsoid_extra.h lal_re_squared.cu $(OBJ_DIR)/re_squared_cl.h;
+
+$(OBJ_DIR)/re_squared_lj_cl.h: lal_re_squared_lj.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh re_squared_lj $(PRE1_H) lal_ellipsoid_extra.h lal_re_squared_lj.cu $(OBJ_DIR)/re_squared_lj_cl.h;
+
+$(OBJ_DIR)/tersoff_cl.h: lal_tersoff.cu $(PRE1_H) lal_tersoff_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh tersoff $(PRE1_H) lal_tersoff_extra.h lal_tersoff.cu $(OBJ_DIR)/tersoff_cl.h;
+
+$(OBJ_DIR)/tersoff_mod_cl.h: lal_tersoff_mod.cu $(PRE1_H) lal_tersoff_mod_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh tersoff_mod $(PRE1_H) lal_tersoff_mod_extra.h lal_tersoff_mod.cu $(OBJ_DIR)/tersoff_mod_cl.h;
+
+$(OBJ_DIR)/tersoff_zbl_cl.h: lal_tersoff_zbl.cu $(PRE1_H) lal_tersoff_zbl_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh tersoff_zbl $(PRE1_H) lal_tersoff_zbl_extra.h lal_tersoff_zbl.cu $(OBJ_DIR)/tersoff_zbl_cl.h;
+
 $(OBJ_DIR)/%_cl.h: lal_%.cu $(PRE1_H)
 	$(BSH) ./geryon/file_to_cstr.sh $* $(PRE1_H) $< $@;
 
 # host code compilation
 
-$(OBJ_DIR)/lal_%.o: lal_%.cpp $(KERS)
+$(OBJ_DIR)/lal_answer.o: lal_answer.cpp $(HOST_H)
+	$(OCL) -o $@ -c lal_answer.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_dpd_tstat_ext.o: lal_dpd_tstat_ext.cpp lal_dpd.h $(HOST_H)
+	$(OCL) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_eam_alloy_ext.o: lal_eam_alloy_ext.cpp lal_eam.h $(HOST_H)
+	$(OCL) -o $@ -c lal_eam_alloy_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_eam_fs_ext.o: lal_eam_fs_ext.cpp lal_eam.h $(HOST_H)
+	$(OCL) -o $@ -c lal_eam_fs_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_neighbor.o: lal_neighbor.cpp $(HOST_H)
+	$(OCL) -o $@ -c lal_neighbor.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_neighbor_shared.o: lal_neighbor_shared.cpp $(HOST_H)
+	$(OCL) -o $@ -c lal_neighbor_shared.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_%_ext.o: lal_%_ext.cpp lal_%.h $(HOST_H)
+	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_base_%.o: lal_base_%.cpp $(HOST_H)
+	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_%.o: lal_%.cpp %_cl.h $(HOST_H)
 	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
 
 $(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL_H)
diff --git a/lib/gpu/README b/lib/gpu/README
index dfa8dcf7ff..dfffe11b81 100644
--- a/lib/gpu/README
+++ b/lib/gpu/README
@@ -1,21 +1,112 @@
                   --------------------------------
                      LAMMPS ACCELERATOR LIBRARY
                   --------------------------------
-                     
+
                        W. Michael Brown (ORNL)
                         Trung Dac Nguyen (ORNL/Northwestern)
-                          Peng Wang (NVIDIA)
+                        Nitin Dhamankar (Intel)
                        Axel Kohlmeyer (Temple)
+                          Peng Wang (NVIDIA)
+                        Anders Hafreager (UiO)
+                          V. Nikolskiy (HSE)
+                   Maurice de Koning (Unicamp/Brazil)
+                  Rodolfo Paula Leite (Unicamp/Brazil)
                          Steve Plimpton (SNL)
                         Inderaj Bains (NVIDIA)
 
--------------------------------------------------------------------
 
-This directory has source files to build a library that LAMMPS
-links against when using the GPU package.
+------------------------------------------------------------------------------
 
-This library must be built with a C++ compiler, before LAMMPS is
-built, so LAMMPS can link against it.
+This directory has source files to build a library that LAMMPS links against
+when using the GPU package.
+
+This library must be built with a C++ compiler along with CUDA, HIP, or OpenCL
+before LAMMPS is built, so LAMMPS can link against it.
+
+This library, libgpu.a, provides routines for acceleration of certain
+LAMMPS styles and neighbor list builds using CUDA, OpenCL, or ROCm HIP.
+
+Pair styles supported by this library are marked in the list of Pair style
+potentials with a "g". See the online version at:
+
+https://lammps.sandia.gov/doc/Commands_pair.html
+
+In addition the (plain) pppm kspace style is supported as well.
+
+------------------------------------------------------------------------------
+                              DEVICE QUERY
+------------------------------------------------------------------------------
+The gpu library includes binaries to check for available GPUs and their
+properties. It is a good idea to run this on first use to make sure the
+system and build is setup properly. Additionally, the GPU numbering for
+specific selection of devices should be taking from this output. The GPU
+library may split some accelerators into separate virtual accelerators for
+efficient use with MPI.
+
+After building the GPU library, for OpenCL:
+  ./ocl_get_devices
+for CUDA:
+  ./nvc_get_devices
+and for ROCm HIP:
+  ./hip_get_devices
+
+------------------------------------------------------------------------------
+                              QUICK START
+------------------------------------------------------------------------------
+OpenCL: Mac without MPI:
+  make -f Makefile.mac_opencl -j; cd ../../src/; make mpi-stubs
+  make g++_serial -j
+  ./lmp_g++_serial -in ../bench/in.lj -log none -sf gpu
+
+OpenCL: Mac with MPI:
+  make -f Makefile.mac_opencl_mpi -j; cd ../../src/; make g++_openmpi -j
+  mpirun -np $NUM_MPI ./lmp_g++_openmpi -in ../bench/in.lj -log none -sf gpu
+
+OpenCL: Linux with Intel oneAPI:
+  make -f Makefile.oneapi -j; cd ../../src; make oneapi -j
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_oneapi -in ../bench/in.lj -log none -sf gpu
+
+OpenCL: Linux with MPI:
+  make -f Makefile.linux_opencl -j; cd ../../src; make omp -j
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu
+
+NVIDIA CUDA:
+  make -f Makefile.cuda_mps -j; cd ../../src; make omp -j
+  export CUDA_MPS_LOG_DIRECTORY=/tmp; export CUDA_MPS_PIPE_DIRECTORY=/tmp
+  nvidia-smi -i 0 -c EXCLUSIVE_PROCESS
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu
+  echo quit | /usr/bin/nvidia-cuda-mps-control
+
+AMD HIP:
+  make -f Makefile.hip -j; cd ../../src; make omp -j
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu
+
+------------------------------------------------------------------------------
+                 Installing oneAPI, OpenCl, CUDA, or ROCm
+------------------------------------------------------------------------------
+The easiest approach is to use the linux package manger to perform the
+installation from Intel, NVIDIA, etc. repositories. All are available for
+free. The oneAPI installation includes Intel optimized MPI and C++ compilers,
+along with many libraries. Alternatively, Intel OpenCL can also be installed
+separately from the Intel repository.
+
+NOTE: Installation of the CUDA SDK is not required, only the CUDA toolkit.
+
+See:
+
+https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html
+
+https://docs.nvidia.com/cuda/cuda-installation-guide-linux/index.html
+
+https://github.com/RadeonOpenCompute/ROCm
+
+------------------------------------------------------------------------------
+                              Build Intro
+------------------------------------------------------------------------------
 
 You can type "make lib-gpu" from the src directory to see help on how
 to build this library via make commands, or you can do the same thing
@@ -25,13 +116,13 @@ do it manually by following the instructions below.
 Build the library using one of the provided Makefile.* files or create
 your own, specific to your compiler and system.  For example:
 
-make -f Makefile.linux
+make -f Makefile.linux_opencl
 
 When you are done building this library, two files should
 exist in this directory:
 
-libgpu.a		the library LAMMPS will link against
-Makefile.lammps		settings the LAMMPS Makefile will import
+libgpu.a                the library LAMMPS will link against
+Makefile.lammps         settings the LAMMPS Makefile will import
 
 Makefile.lammps is created by the make command, by copying one of the
 Makefile.lammps.* files.  See the EXTRAMAKE setting at the top of the
@@ -45,77 +136,52 @@ IMPORTANT: If you re-build the library, e.g. for a different precision
 Makefile.linux clean, to insure all previous derived files are removed
 before the new build is done.
 
-Makefile.lammps has settings for 3 variables:
-
-user-gpu_SYSINC = leave blank for this package
-user-gpu_SYSLIB = CUDA libraries needed by this package
-user-gpu_SYSPATH = path(s) to where those libraries are
-
-Because you have the CUDA compilers on your system, you should have
-the needed libraries.  If the CUDA development tools were installed
-in the standard manner, the settings in the Makefile.lammps.standard
-file should work.
-
--------------------------------------------------------------------
-
-                          GENERAL NOTES
-                  --------------------------------
-                          
-This library, libgpu.a, provides routines for GPU acceleration
-of certain LAMMPS styles and neighbor list builds. Compilation of this 
-library requires installing the CUDA GPU driver and CUDA toolkit for
-your operating system. Installation of the CUDA SDK is not necessary.
-In addition to the LAMMPS library, the binary nvc_get_devices will also
-be built. This can be used to query the names and properties of GPU 
-devices on your system. A Makefile for OpenCL and ROCm HIP compilation
-is provided, but support for it is not currently provided by the developers.
-Details of the implementation are provided in:
-
-----
-
-Brown, W.M., Wang, P. Plimpton, S.J., Tharrington, A.N. Implementing 
-Molecular Dynamics on Hybrid High Performance Computers - Short Range 
-Forces. Computer Physics Communications. 2011. 182: p. 898-911. 
-
-and
-
-Brown, W.M., Kohlmeyer, A. Plimpton, S.J., Tharrington, A.N. Implementing 
-Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle 
-Particle-Mesh. Computer Physics Communications. 2012. 183: p. 449-459. 
-
-and
-
-Brown, W.M., Masako, Y. Implementing Molecular Dynamics on Hybrid High 
-Performance Computers - Three-Body Potentials. Computer Physics Communications. 
-2013. 184: p. 2785–2793.
-
-----
-
-NOTE: Installation of the CUDA SDK is not required, only the CUDA
-toolkit itself or an OpenCL 1.2 compatible header and library.
-
-Pair styles supporting GPU acceleration this this library
-are marked in the list of Pair style potentials with a "g".
-See the online version at: https://lammps.sandia.gov/doc/Commands_pair.html
-
-In addition the (plain) pppm kspace style is supported as well.
+NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG,
+      or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in
+      src/MAKE/Makefile.foo) should be consistent with that specified
+      when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar).
 
 
-                     MULTIPLE LAMMPS PROCESSES
-                  --------------------------------
-                     
-Multiple LAMMPS MPI processes can share GPUs on the system, but multiple
-GPUs cannot be utilized by a single MPI process. In many cases, the
-best performance will be obtained by running as many MPI processes as
-CPU cores available with the condition that the number of MPI processes
-is an integer multiple of the number of GPUs being used. See the 
-LAMMPS user manual for details on running with GPU acceleration.
+------------------------------------------------------------------------------
+                             PRECISION MODES
+------------------------------------------------------------------------------
+The GPU library supports 3 precision modes: single, double, and mixed, with
+the latter being the default for most Makefiles aside from Mac specific
+Makefiles due to the more restrictive nature of the Apple OpenCL for some
+devices.
+
+To specify the precision mode (output to the screen before LAMMPS runs for
+verification), set either CUDA_PRECISION, OCL_PREC, or HIP_PRECISION to one
+of -D_SINGLE_SINGLE, -D_DOUBLE_DOUBLE, or -D_SINGLE_DOUBLE.
+
+Some accelerators or OpenCL implementations only support single precision.
+This mode should be used with care and appropriate validation as the errors
+can scale with system size in this implementation. This can be useful for
+accelerating test runs when setting up a simulation for production runs on
+another machine. In the case where only single precision is supported, either
+LAMMPS must be compiled with -DFFT_SINGLE to use PPPM with GPU acceleration
+or GPU acceleration should be disabled for PPPM (e.g. suffix off or pair/only
+as described in the LAMMPS documentation).
 
 
-                    BUILDING AND PRECISION MODES
-                  --------------------------------
+------------------------------------------------------------------------------
+                             CUDA BUILD NOTES
+------------------------------------------------------------------------------
+NOTE: when compiling with CMake, all of the considerations listed below
+are considered within the CMake configuration process, so no separate
+compilation of the gpu library is required. Also this will build in support
+for all compute architecture that are supported by the CUDA toolkit version
+used to build the gpu library.
 
-To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of 
+If you do not want to use a fat binary, that supports multiple CUDA
+architectures, the CUDA_ARCH must be set to match the GPU architecture. This
+is reported by nvc_get_devices executable created by the build process and
+a detailed list of GPU architectures and CUDA compatible GPUs can be found
+e.g. here: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
+
+The CUDA_HOME variable should be set to the location of the CUDA toolkit.
+
+To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of
 the Makefiles. CUDA_ARCH should be set based on the compute capability of
 your GPU. This can be verified by running the nvc_get_devices executable after
 the build is complete. Additionally, the GPU package must be installed and
@@ -123,82 +189,93 @@ compiled for LAMMPS. This may require editing the gpu_SYSPATH variable in the
 LAMMPS makefile.
 
 Please note that the GPU library accesses the CUDA driver library directly,
-so it needs to be linked not only to the CUDA runtime library (libcudart.so)
-that ships with the CUDA toolkit, but also with the CUDA driver library
-(libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS
-on the head node of a GPU cluster, this library may not be installed,
-so you may need to copy it over from one of the compute nodes (best into
-this directory). Recent CUDA toolkits starting from CUDA 9 provide a dummy
-libcuda.so library (typically under $(CUDA_HOME)/lib64/stubs), that can be used for
-linking.
+so it needs to be linked with the CUDA driver library (libcuda.so) that ships
+with the Nvidia driver. If you are compiling LAMMPS on the head node of a GPU
+cluster, this library may not be installed, so you may need to copy it over
+from one of the compute nodes (best into this directory). Recent CUDA toolkits
+starting from CUDA 9 provide a dummy libcuda.so library (typically under
+$(CUDA_HOME)/lib64/stubs), that can be used for linking.
 
-The gpu library supports 3 precision modes as determined by 
-the CUDA_PRECISION variable:
+Best performance with the GPU library is typically with multiple MPI processes
+sharing the same GPU cards. For NVIDIA, this is most efficient with CUDA
+MPS enabled. To prevent runtime errors for GPUs configured in exclusive process
+mode with MPS, the GPU library should be build with either of the equivalent
+-DCUDA_MPS_SUPPORT or -DCUDA_PROXY flags.
 
-  CUDA_PRECISION = -D_SINGLE_SINGLE  # Single precision for all calculations
-  CUDA_PRECISION = -D_DOUBLE_DOUBLE  # Double precision for all calculations
-  CUDA_PRECISION = -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
+------------------------------------------------------------------------------
+                             HIP BUILD NOTES
+------------------------------------------------------------------------------
 
-As of CUDA 7.5 only GPUs with compute capability 2.0 (Fermi) or newer are
-supported and as of CUDA 9.0 only compute capability 3.0 (Kepler) or newer
-are supported. There are some limitations of this library for GPUs older
-than that, which require additional preprocessor flag, and limit features,
-but they are kept for historical reasons. There is no value in trying to
-use those GPUs for production calculations.
-
-You have to make sure that you set a CUDA_ARCH line suitable for your
-hardware and CUDA toolkit version: e.g. -arch=sm_35 for Tesla K20 or K40
-or -arch=sm_52 GeForce GTX Titan X. A detailed list of GPU architectures
-and CUDA compatible GPUs can be found e.g. here: 
-https://en.wikipedia.org/wiki/CUDA#GPUs_supported
-
-NOTE: when compiling with CMake, all of the considerations listed below
-are considered within the CMake configuration process, so no separate 
-compilation of the gpu library is required. Also this will build in support
-for all compute architecture that are supported by the CUDA toolkit version
-used to build the gpu library.
-
-Please note the CUDA_CODE settings in Makefile.linux_multi, which allows
-to compile this library with support for multiple GPUs. This list can be
-extended for newer GPUs with newer CUDA toolkits and should allow to build
-a single GPU library compatible with all GPUs that are worth using for
-GPU acceleration and supported by the current CUDA toolkits and drivers.
-
-NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, 
-      or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in 
-      src/MAKE/Makefile.foo) should be consistent with that specified 
-      when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar).
-
-                      BUILDING FOR HIP FRAMEWORK
-                   --------------------------------
-1. Install the latest ROCm framework (https://github.com/RadeonOpenCompute/ROCm).
-2. GPU sorting requires installing hipcub 
+1. GPU sorting requires installing hipcub
 (https://github.com/ROCmSoftwarePlatform/hipCUB). The HIP CUDA-backend
 additionally requires cub (https://nvlabs.github.io/cub). Download and
 extract the cub directory to lammps/lib/gpu/ or specify an appropriate
 path in lammps/lib/gpu/Makefile.hip.
-3. In Makefile.hip it is possible to specify the target platform via 
-export HIP_PLATFORM=hcc or HIP_PLATFORM=nvcc as well as the target 
+2. In Makefile.hip it is possible to specify the target platform via
+export HIP_PLATFORM=hcc or HIP_PLATFORM=nvcc as well as the target
 architecture (gfx803, gfx900, gfx906 etc.)
-4. If your MPI implementation does not support `mpicxx --showme` command,
+3. If your MPI implementation does not support `mpicxx --showme` command,
 it is required to specify the corresponding MPI compiler and linker flags
 in lammps/lib/gpu/Makefile.hip and in lammps/src/MAKE/OPTIONS/Makefile.hip.
-5. Building the GPU library (libgpu.a): 
-    cd lammps/lib/gpu; make -f Makefile.hip -j
-6. Building the LAMMPS executable (lmp_hip):
-    cd ../../src; make hip -j
 
-                      EXAMPLE CONVENTIONAL BUILD PROCESS
-                  --------------------------------
-                    
-cd ~/lammps/lib/gpu
-emacs Makefile.linux
-make -f Makefile.linux
-./nvc_get_devices
-cd ../../src
-emacs ./MAKE/Makefile.linux
-make yes-asphere
-make yes-kspace
-make yes-gpu
-make linux
+------------------------------------------------------------------------------
+                             OPENCL BUILD NOTES
+------------------------------------------------------------------------------
+If GERYON_NUMA_FISSION is defined at build time, LAMMPS will consider separate
+NUMA nodes on GPUs or accelerators as separate devices. For example, a 2-socket
+CPU would appear as two separate devices for OpenCL (and LAMMPS would require
+two MPI processes to use both sockets with the GPU library - each with its
+own device ID as output by ocl_get_devices).
+
+For a debug build, use "-DUCL_DEBUG -DGERYON_KERNEL_DUMP" and remove
+"-DUCL_NO_EXIT" and "-DMPI_GERYON" from the build options.
+
+------------------------------------------------------------------------------
+                   ALL PREPROCESSOR OPTIONS (For Advanced Users)
+------------------------------------------------------------------------------
+_SINGLE_SINGLE          Build library for single precision mode
+_SINGLE_DOUBLE          Build library for mixed precision mode
+_DOUBLE_DOUBLE          Build library for double precision mode
+CUDA_MPS_SUPPORT        Do not generate errors for exclusive mode for CUDA
+CUDA_PROXY              Same as above
+MPI_GERYON              Library should use MPI_Abort for unhandled errors
+GERYON_NUMA_FISSION     Accelerators with main memory NUMA are split into
+                        multiple virtual accelerators for each NUMA node
+LAL_USE_OMP=0           Disable OpenMP in lib, regardless of compiler setting
+LAL_USE_OMP_SIMD=0      Disable OpenMP SIMD in lib, regardless of compiler set
+GERYON_OCL_FLUSH        For OpenCL, flush queue after every enqueue
+LAL_NO_OCL_EV_JIT       Turn off JIT specialization for kernels in OpenCL
+LAL_USE_OLD_NEIGHBOR    Use old neighbor list algorithm
+USE_CUDPP               Enable GPU binning in neighbor builds (not recommended)
+USE_HIP_DEVICE_SORT     Enable GPU binning for HIP builds
+                        (only w/ LAL_USE_OLD_NEIGHBOR)
+LAL_NO_BLOCK_REDUCE     Use host for energy/virial accumulation
+LAL_OCL_EXTRA_ARGS      Supply extra args for OpenCL compiler delimited with :
+UCL_NO_EXIT             LAMMPS should handle errors instead of Geryon lib
+UCL_DEBUG               Debug build for Geryon
+GERYON_KERNEL_DUMP      Dump all compiled OpenCL programs with compiler
+                        flags and build logs
+GPU_CAST                Casting performed on GPU, untested recently
+THREE_CONCURRENT        Concurrent 3-body calcs in separate queues, untested
+
+
+------------------------------------------------------------------------------
+                           References for Details
+------------------------------------------------------------------------------
+
+Brown, W.M., Wang, P. Plimpton, S.J., Tharrington, A.N. Implementing
+Molecular Dynamics on Hybrid High Performance Computers - Short Range
+Forces. Computer Physics Communications. 2011. 182: p. 898-911.
+
+and
+
+Brown, W.M., Kohlmeyer, A. Plimpton, S.J., Tharrington, A.N. Implementing
+Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle
+Particle-Mesh. Computer Physics Communications. 2012. 183: p. 449-459.
+
+and
+
+Brown, W.M., Masako, Y. Implementing Molecular Dynamics on Hybrid High
+Performance Computers - Three-Body Potentials. Computer Physics Communications.
+2013. 184: p. 2785–2793.
 
diff --git a/lib/gpu/geryon/hip_device.h b/lib/gpu/geryon/hip_device.h
index d2fb1919b7..d3917ed0cf 100644
--- a/lib/gpu/geryon/hip_device.h
+++ b/lib/gpu/geryon/hip_device.h
@@ -8,6 +8,9 @@
 #ifndef HIP_DEVICE
 #define HIP_DEVICE
 
+// workaround after GPU package Feb2021 update
+// todo: make new neighbor code work with HIP
+#define LAL_USE_OLD_NEIGHBOR
 
 #include <hip/hip_runtime.h>
 #include <unordered_map>
@@ -24,6 +27,8 @@ namespace ucl_hip {
 // --------------------------------------------------------------------------
 typedef hipStream_t command_queue;
 
+inline void ucl_flush(command_queue &cq) {}
+
 inline void ucl_sync(hipStream_t &stream) {
   CU_SAFE_CALL(hipStreamSynchronize(stream));
 }
@@ -39,8 +44,8 @@ struct NVDProperties {
   int maxThreadsPerBlock;
   int maxThreadsDim[3];
   int maxGridSize[3];
-  int sharedMemPerBlock;
-  int totalConstantMemory;
+  CUDA_INT_TYPE sharedMemPerBlock;
+  CUDA_INT_TYPE totalConstantMemory;
   int SIMDWidth;
   int memPitch;
   int regsPerBlock;
@@ -143,15 +148,26 @@ class UCL_Device {
   inline std::string device_type_name(const int i) { return "GPU"; }
 
   /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type() { return device_type(_device); }
+  inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); }
   /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type(const int i) { return UCL_GPU; }
+  inline enum UCL_DEVICE_TYPE device_type(const int i) { return UCL_GPU; }
 
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory() { return shared_memory(_device); }
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory(const int i) { return device_type(i)==UCL_CPU; }
 
+  /// Returns preferred vector width
+  inline int preferred_fp32_width() { return preferred_fp32_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp32_width(const int i)
+    {return _properties[i].SIMDWidth;}
+  /// Returns preferred vector width
+  inline int preferred_fp64_width() { return preferred_fp64_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp64_width(const int i)
+    {return _properties[i].SIMDWidth;}
+
   /// Returns true if double precision is support for the current device
   inline bool double_precision() { return double_precision(_device); }
   /// Returns true if double precision is support for the device
@@ -215,7 +231,19 @@ class UCL_Device {
   /// Get the maximum number of threads per block
   inline size_t group_size(const int i)
     { return _properties[i].maxThreadsPerBlock; }
-
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int dim)
+    { return group_size_dim(_device, dim); }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int i, const int dim)
+    { return _properties[i].maxThreadsDim[dim];}
+  
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size() { return slm_size(_device); }
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size(const int i)
+    { return _properties[i].sharedMemPerBlock; }
+ 
   /// Return the maximum memory pitch in bytes for current device
   inline size_t max_pitch() { return max_pitch(_device); }
   /// Return the maximum memory pitch in bytes
@@ -255,11 +283,20 @@ class UCL_Device {
   inline int max_sub_devices(const int i)
     { return 0; }
 
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support()
+    { return has_shuffle_support(_device); }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support(const int i)
+    { return arch(i)>=3.0; }
+
   /// List all devices along with all properties
   inline void print_all(std::ostream &out);
 
-  /// Select the platform that has accelerators (for compatibility with OpenCL)
-  inline int set_platform_accelerator(int pid=-1) { return UCL_SUCCESS; }
+  /// For compatability with OCL API
+  inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU,
+			       const std::string vendor="")
+    { return set_platform(0); }
 
   inline int load_module(const void* program, hipModule_t& module, std::string *log=nullptr){
     auto it = _loaded_modules.emplace(program, hipModule_t());
@@ -328,32 +365,35 @@ UCL_Device::UCL_Device() {
     CU_SAFE_CALL_NS(hipDeviceGetName(namecstr,1024,dev));
     prop.name=namecstr;
 
-    CU_SAFE_CALL_NS(hipDeviceTotalMem(&prop.totalGlobalMem,dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.multiProcessorCount, hipDeviceAttributeMultiprocessorCount, dev));
+    hipDeviceProp_t hip_prop;
 
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsPerBlock, hipDeviceAttributeMaxThreadsPerBlock, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsDim[0], hipDeviceAttributeMaxBlockDimX, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsDim[1], hipDeviceAttributeMaxBlockDimY, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsDim[2], hipDeviceAttributeMaxBlockDimZ, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxGridSize[0], hipDeviceAttributeMaxGridDimX, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxGridSize[1], hipDeviceAttributeMaxGridDimY, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxGridSize[2], hipDeviceAttributeMaxGridDimZ, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.sharedMemPerBlock, hipDeviceAttributeMaxSharedMemoryPerBlock, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.totalConstantMemory, hipDeviceAttributeTotalConstantMemory, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.SIMDWidth, hipDeviceAttributeWarpSize, dev));
+    CU_SAFE_CALL_NS(hipGetDeviceProperties(&hip_prop,dev));
+
+    prop.totalGlobalMem = hip_prop.totalGlobalMem;
+    prop.multiProcessorCount = hip_prop.multiProcessorCount;
+    prop.maxThreadsPerBlock = hip_prop.maxThreadsPerBlock;
+    prop.maxThreadsDim[0] = hip_prop.maxThreadsDim[0];
+    prop.maxThreadsDim[1] = hip_prop.maxThreadsDim[1];
+    prop.maxThreadsDim[2] = hip_prop.maxThreadsDim[2];
+    prop.maxGridSize[0] = hip_prop.maxGridSize[0];
+    prop.maxGridSize[1] = hip_prop.maxGridSize[1];
+    prop.maxGridSize[2] = hip_prop.maxGridSize[2];
+    prop.sharedMemPerBlock = hip_prop.sharedMemPerBlock;
+    prop.totalConstantMemory = hip_prop.totalConstMem;
+    prop.SIMDWidth = hip_prop.warpSize;
+    prop.regsPerBlock = hip_prop.regsPerBlock;
+    prop.clockRate = hip_prop.clockRate;
+    prop.computeMode = hip_prop.computeMode;
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.memPitch, CU_DEVICE_ATTRIBUTE_MAX_PITCH, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.regsPerBlock, hipDeviceAttributeMaxRegistersPerBlock, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.clockRate, hipDeviceAttributeClockRate, dev));
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.textureAlign, CU_DEVICE_ATTRIBUTE_TEXTURE_ALIGNMENT, dev));
 
     //#if CUDA_VERSION >= 2020
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.kernelExecTimeoutEnabled, CU_DEVICE_ATTRIBUTE_KERNEL_EXEC_TIMEOUT,dev));
     CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.integrated, hipDeviceAttributeIntegrated, dev));
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.canMapHostMemory, CU_DEVICE_ATTRIBUTE_CAN_MAP_HOST_MEMORY, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.computeMode, hipDeviceAttributeComputeMode,dev));
     //#endif
     //#if CUDA_VERSION >= 3010
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.concurrentKernels, hipDeviceAttributeConcurrentKernels, dev));
+    prop.concurrentKernels = hip_prop.concurrentKernels;
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.ECCEnabled, CU_DEVICE_ATTRIBUTE_ECC_ENABLED, dev));
     //#endif
 
diff --git a/lib/gpu/geryon/hip_kernel.h b/lib/gpu/geryon/hip_kernel.h
index c5014b52e7..fbb08e12b1 100644
--- a/lib/gpu/geryon/hip_kernel.h
+++ b/lib/gpu/geryon/hip_kernel.h
@@ -14,6 +14,7 @@
 #include <fstream>
 #include <string>
 #include <iostream>
+#include <cstdio>
 
 namespace ucl_hip {
 
@@ -64,15 +65,19 @@ class UCL_Program {
   }
 
   /// Load a program from a string and compile with flags
-  inline int load_string(const void *program, const char *flags="", std::string *log=nullptr) {
+  inline int load_string(const void *program, const char *flags="", std::string *log=nullptr, FILE* foutput=nullptr) {
     return _device_ptr->load_module(program, _module, log);
   }
 
+  /// Return the default command queue/stream associated with this data
+  inline hipStream_t & cq() { return _cq; }
+
   friend class UCL_Kernel;
  private:
   hipModule_t _module;
   hipStream_t _cq;
   friend class UCL_Texture;
+  friend class UCL_Const;
 };
 
 /// Class for dealing with CUDA Driver kernels
diff --git a/lib/gpu/geryon/hip_texture.h b/lib/gpu/geryon/hip_texture.h
index ae16bee900..9117adc879 100644
--- a/lib/gpu/geryon/hip_texture.h
+++ b/lib/gpu/geryon/hip_texture.h
@@ -107,6 +107,37 @@ class UCL_Texture {
   }
 };
 
+/// Class storing a const global memory reference
+class UCL_Const {
+ public:
+  UCL_Const() {}
+  ~UCL_Const() {}
+  /// Construct with a specified global reference
+  inline UCL_Const(UCL_Program &prog, const char *global_name)
+    { get_global(prog,global_name); }
+  /// Set the global reference for this object
+  inline void get_global(UCL_Program &prog, const char *global_name) {
+    _cq=prog.cq();
+    CU_SAFE_CALL(hipModuleGetGlobal(&_global, &_global_bytes, prog._module,
+				    global_name)); 
+  }
+  /// Copy from array on host to const memory
+  template <class numtyp>
+  inline void update_device(UCL_H_Vec<numtyp> &src, const int numel) {
+    CU_SAFE_CALL(hipMemcpyHtoDAsync(_global, src.begin(), numel*sizeof(numtyp),
+				    _cq));
+  }
+  /// Get device ptr associated with object
+  inline const void* begin() const { return &_global; }
+  inline void clear() {}
+
+ private:
+  hipStream_t _cq;
+  void* _global;
+  size_t _global_bytes;
+  friend class UCL_Kernel;
+};
+
 } // namespace
 
 #endif
diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h
index 42f176bcbf..52b2ed478e 100644
--- a/lib/gpu/geryon/nvd_device.h
+++ b/lib/gpu/geryon/nvd_device.h
@@ -37,6 +37,8 @@ namespace ucl_cudadr {
 // --------------------------------------------------------------------------
 typedef CUstream command_queue;
 
+inline void ucl_flush(command_queue &cq) {}
+
 inline void ucl_sync(CUstream &stream) {
   CU_SAFE_CALL(cuStreamSynchronize(stream));
 }
@@ -156,15 +158,26 @@ class UCL_Device {
   inline std::string device_type_name(const int i) { return "GPU"; }
 
   /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type() { return device_type(_device); }
+  inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); }
   /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type(const int i) { return UCL_GPU; }
+  inline enum UCL_DEVICE_TYPE device_type(const int i) { return UCL_GPU; }
 
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory() { return shared_memory(_device); }
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory(const int i) { return device_type(i)==UCL_CPU; }
 
+  /// Returns preferred vector width
+  inline int preferred_fp32_width() { return preferred_fp32_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp32_width(const int i)
+    {return _properties[i].SIMDWidth;}
+  /// Returns preferred vector width
+  inline int preferred_fp64_width() { return preferred_fp64_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp64_width(const int i)
+    {return _properties[i].SIMDWidth;}
+
   /// Returns true if double precision is support for the current device
   inline bool double_precision() { return double_precision(_device); }
   /// Returns true if double precision is support for the device
@@ -228,6 +241,18 @@ class UCL_Device {
   /// Get the maximum number of threads per block
   inline size_t group_size(const int i)
     { return _properties[i].maxThreadsPerBlock; }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int dim)
+    { return group_size_dim(_device, dim); }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int i, const int dim)
+    { return _properties[i].maxThreadsDim[dim]; }
+  
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size() { return slm_size(_device); }
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size(const int i)
+    { return _properties[i].sharedMemPerBlock; }
 
   /// Return the maximum memory pitch in bytes for current device
   inline size_t max_pitch() { return max_pitch(_device); }
@@ -268,11 +293,22 @@ class UCL_Device {
   inline int max_sub_devices(const int i)
     { return 0; }
 
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support()
+    { return has_shuffle_support(_device); }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support(const int i)
+    { return arch(i)>=3.0; }
+
   /// List all devices along with all properties
   inline void print_all(std::ostream &out);
 
-  /// Select the platform that has accelerators (for compatibility with OpenCL)
-  inline int set_platform_accelerator(int pid=-1) { return UCL_SUCCESS; }
+  /// For compatability with OCL API
+  inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU,
+			       const std::string vendor="",
+			       const int ndevices=-1,
+			       const int first_device=-1)
+    { return set_platform(0); }
 
  private:
   int _device, _num_devices;
diff --git a/lib/gpu/geryon/nvd_kernel.h b/lib/gpu/geryon/nvd_kernel.h
index d74b0e2dc1..c31b8cdf9b 100644
--- a/lib/gpu/geryon/nvd_kernel.h
+++ b/lib/gpu/geryon/nvd_kernel.h
@@ -26,6 +26,7 @@
 
 #include "nvd_device.h"
 #include <fstream>
+#include <cstdio>
 
 namespace ucl_cudadr {
 
@@ -77,7 +78,7 @@ class UCL_Program {
 
   /// Load a program from a string and compile with flags
   inline int load_string(const void *program, const char *flags="",
-                         std::string *log=nullptr) {
+                         std::string *log=nullptr, FILE* foutput=nullptr) {
     if (std::string(flags)=="BINARY")
       return load_binary((const char *)program);
     const unsigned int num_opts=2;
@@ -100,12 +101,25 @@ class UCL_Program {
 
     if (err != CUDA_SUCCESS) {
       #ifndef UCL_NO_EXIT
-      std::cerr << std::endl
+      std::cerr << std::endl << std::endl
                 << "----------------------------------------------------------\n"
                 << " UCL Error: Error compiling PTX Program...\n"
                 << "----------------------------------------------------------\n";
-      std::cerr << log << std::endl;
+      std::cerr << log << std::endl
+                << "----------------------------------------------------------\n\n";
       #endif
+      if (foutput != NULL) {
+	fprintf(foutput,"\n\n");
+	fprintf(foutput,
+		"----------------------------------------------------------\n");
+	fprintf(foutput," UCL Error: Error compiling PTX Program...\n");
+	fprintf(foutput,
+		"----------------------------------------------------------\n");
+	fprintf(foutput,"%s\n",log);
+	fprintf(foutput,
+		"----------------------------------------------------------\n");
+	fprintf(foutput,"\n\n");
+      }
       return UCL_COMPILE_ERROR;
     }
 
@@ -139,11 +153,15 @@ class UCL_Program {
     return UCL_SUCCESS;
   }
 
+  /// Return the default command queue/stream associated with this data
+  inline command_queue & cq() { return _cq; }
+
   friend class UCL_Kernel;
  private:
   CUmodule _module;
   CUstream _cq;
   friend class UCL_Texture;
+  friend class UCL_Const;
 };
 
 /// Class for dealing with CUDA Driver kernels
diff --git a/lib/gpu/geryon/nvd_texture.h b/lib/gpu/geryon/nvd_texture.h
index c766af826c..65f4ad9ef5 100644
--- a/lib/gpu/geryon/nvd_texture.h
+++ b/lib/gpu/geryon/nvd_texture.h
@@ -38,8 +38,11 @@ class UCL_Texture {
   inline UCL_Texture(UCL_Program &prog, const char *texture_name)
     { get_texture(prog,texture_name); }
   /// Set the texture reference for this object
-  inline void get_texture(UCL_Program &prog, const char *texture_name)
-    { CU_SAFE_CALL(cuModuleGetTexRef(&_tex, prog._module, texture_name)); }
+  inline void get_texture(UCL_Program &prog, const char *texture_name) {
+    #if (CUDA_VERSION < 11000)
+    CU_SAFE_CALL(cuModuleGetTexRef(&_tex, prog._module, texture_name));
+    #endif
+  }
 
   /// Bind a float array where each fetch grabs a vector of length numel
   template<class numtyp>
@@ -72,11 +75,14 @@ class UCL_Texture {
   }
 
  private:
+  #if (CUDA_VERSION < 11000)
   CUtexref _tex;
+  #endif
   friend class UCL_Kernel;
 
   template<class mat_typ>
   inline void _bind_float(mat_typ &vec, const unsigned numel) {
+    #if (CUDA_VERSION < 11000)
     #ifdef UCL_DEBUG
     assert(numel!=0 && numel<5);
     #endif
@@ -90,10 +96,42 @@ class UCL_Texture {
       else
         CU_SAFE_CALL(cuTexRefSetFormat(_tex,CU_AD_FORMAT_SIGNED_INT32,numel*2));
     }
+    #endif
   }
 
 };
 
+/// Class storing a const global memory reference
+class UCL_Const {
+ public:
+  UCL_Const() {}
+  ~UCL_Const() {}
+  /// Construct with a specified global reference
+  inline UCL_Const(UCL_Program &prog, const char *global_name)
+    { get_global(prog,global_name); }
+  /// Set the global reference for this object
+  inline void get_global(UCL_Program &prog, const char *global_name) {
+    _cq=prog.cq();
+    CU_SAFE_CALL(cuModuleGetGlobal(&_global, &_global_bytes, prog._module,
+				   global_name)); 
+  }
+  /// Copy from array on host to const memory
+  template <class numtyp>
+  inline void update_device(UCL_H_Vec<numtyp> &src, const int numel) {
+    CU_SAFE_CALL(cuMemcpyHtoDAsync(_global, src.begin(), numel*sizeof(numtyp),
+				   _cq));
+  }
+  /// Get device ptr associated with object
+  inline const CUdeviceptr * begin() const { return &_global; }
+  inline void clear() {}
+
+ private:
+  CUstream _cq;
+  CUdeviceptr _global;
+  size_t _global_bytes;
+  friend class UCL_Kernel;
+};
+
 } // namespace
 
 #endif
diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h
index de4def0bc1..435ee24dd3 100644
--- a/lib/gpu/geryon/ocl_device.h
+++ b/lib/gpu/geryon/ocl_device.h
@@ -28,12 +28,8 @@
 #include <vector>
 #include <iostream>
 
-/* We default to OpenCL 1.2 as target version for now as
- * there are known issues with OpenCL 2.0 and later.
- * This is also to silence warnings from generic OpenCL headers */
-
-#if !defined(CL_TARGET_OPENCL_VERSION)
-#define CL_TARGET_OPENCL_VERSION 120
+#ifndef CL_TARGET_OPENCL_VERSION
+#define CL_TARGET_OPENCL_VERSION 210
 #endif
 
 #ifdef __APPLE__
@@ -55,17 +51,36 @@ namespace ucl_opencl {
 typedef cl_command_queue command_queue;
 typedef cl_context context_type;
 
+inline void ucl_flush(command_queue &cq) { CL_SAFE_CALL(clFlush(cq)); }
+
 inline void ucl_sync(cl_command_queue &cq) {
   CL_SAFE_CALL(clFinish(cq));
 }
 
-inline bool _shared_mem_device(cl_device_type &device_type) {
+#if defined(GERYON_FORCE_SHARED_MAIN_MEM_ON)
+inline bool _shared_mem_device(cl_device_id &device) { return true; }
+#elif defined(GERYON_FORCE_SHARED_MAIN_MEM_OFF)
+inline bool _shared_mem_device(cl_device_id &device) { return false; }
+#else
+inline bool _shared_mem_device(cl_device_id &device) {
+  #ifdef CL_VERSION_1_2
+  cl_bool br;
+  CL_SAFE_CALL(clGetDeviceInfo(device, CL_DEVICE_HOST_UNIFIED_MEMORY,
+                               sizeof(cl_bool), &br,NULL));
+  return (br == CL_TRUE);
+  #else
+  cl_device_type device_type;
+  CL_SAFE_CALL(clGetDeviceInfo(device,CL_DEVICE_TYPE,
+			       sizeof(device_type),&device_type,NULL));
   return (device_type==CL_DEVICE_TYPE_CPU);
+  #endif
 }
+#endif
 
 struct OCLProperties {
   std::string name;
   cl_device_type device_type;
+  bool is_subdevice;
   cl_ulong global_mem;
   cl_ulong shared_mem;
   cl_ulong const_mem;
@@ -74,12 +89,16 @@ struct OCLProperties {
   size_t work_group_size;
   size_t work_item_size[3];
   bool double_precision;
+  int preferred_vector_width32, preferred_vector_width64;
   int alignment;
   size_t timer_resolution;
   bool ecc_support;
   std::string c_version;
   bool partition_equal, partition_counts, partition_affinity;
   cl_uint max_sub_devices;
+  int cl_device_version;
+  bool has_subgroup_support;
+  bool has_shuffle_support;
 };
 
 /// Class for looking at data parallel device properties
@@ -182,16 +201,27 @@ class UCL_Device {
   inline std::string device_type_name(const int i);
 
   /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type() { return device_type(_device); }
+  inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); }
   /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type(const int i);
+  inline enum UCL_DEVICE_TYPE device_type(const int i);
 
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory() { return shared_memory(_device); }
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory(const int i)
-    { return _shared_mem_device(_properties[i].device_type); }
+    { return _shared_mem_device(_cl_devices[i]); }
 
+  /// Returns preferred vector width
+  inline int preferred_fp32_width() { return preferred_fp32_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp32_width(const int i)
+    {return _properties[i].preferred_vector_width32;}
+  /// Returns preferred vector width
+  inline int preferred_fp64_width() { return preferred_fp64_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp64_width(const int i)
+    {return _properties[i].preferred_vector_width64;}
+  
   /// Returns true if double precision is support for the current device
   inline bool double_precision() { return double_precision(_device); }
   /// Returns true if double precision is support for the device
@@ -242,6 +272,18 @@ class UCL_Device {
   /// Get the maximum number of threads per block
   inline size_t group_size(const int i)
     { return _properties[i].work_group_size; }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int dim)
+    { return group_size_dim(_device, dim); }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int i, const int dim)
+    { return _properties[i].work_item_size[dim]; }
+
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size() { return slm_size(_device); }
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size(const int i)
+    { return _properties[i].shared_mem; }
 
   /// Return the maximum memory pitch in bytes for current device
   inline size_t max_pitch() { return max_pitch(_device); }
@@ -256,6 +298,12 @@ class UCL_Device {
   inline bool sharing_supported(const int i)
     { return true; }
 
+  /// True if the device is a sub-device
+  inline bool is_subdevice()
+    { return is_subdevice(_device); }
+  /// True if the device is a sub-device
+  inline bool is_subdevice(const int i)
+    { return _properties[i].is_subdevice; }
   /// True if splitting device into equal subdevices supported
   inline bool fission_equal()
     { return fission_equal(_device); }
@@ -274,6 +322,18 @@ class UCL_Device {
   /// True if splitting device into subdevices by affinity domains supported
   inline bool fission_by_affinity(const int i)
     { return _properties[i].partition_affinity; }
+  /// True if the device has subgroup support
+  inline bool has_subgroup_support()
+    { return has_subgroup_support(_device); }
+  /// True if the device has subgroup support
+  inline bool has_subgroup_support(const int i)
+    { return _properties[i].has_subgroup_support; }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support()
+    { return has_shuffle_support(_device); }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support(const int i)
+    { return _properties[i].has_shuffle_support; }
 
   /// Maximum number of subdevices allowed from device fission
   inline int max_sub_devices()
@@ -281,6 +341,12 @@ class UCL_Device {
   /// Maximum number of subdevices allowed from device fission
   inline int max_sub_devices(const int i)
     { return _properties[i].max_sub_devices; }
+  /// OpenCL version supported by the device
+  inline int cl_device_version()
+    { return cl_device_version(_device); }
+  /// OpenCL version supported by the device
+  inline int cl_device_version(const int i)
+    { return _properties[i].cl_device_version; }
 
   /// List all devices along with all properties
   inline void print_all(std::ostream &out);
@@ -288,8 +354,14 @@ class UCL_Device {
   /// Return the OpenCL type for the device
   inline cl_device_id & cl_device() { return _cl_device; }
 
-  /// Select the platform that has accelerators
-  inline int set_platform_accelerator(int pid=-1);
+  /// Automatically set the platform by type, vendor, and/or CU count
+  /** If first_device is positive, search restricted to platforms containing
+    * this device IDs. If ndevices is positive, search is restricted 
+    * to platforms with at least that many devices  **/
+  inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU,
+			       const std::string vendor="",
+			       const int ndevices=-1,
+			       const int first_device=-1);
 
  private:
   int _num_platforms;          // Number of platforms
@@ -322,8 +394,7 @@ UCL_Device::UCL_Device() {
     return;
   } else
     _num_platforms=static_cast<int>(nplatforms);
-  // note that platform 0 may not necessarily be associated with accelerators
-  set_platform_accelerator();
+  set_platform(0);
 }
 
 UCL_Device::~UCL_Device() {
@@ -332,6 +403,14 @@ UCL_Device::~UCL_Device() {
 
 void UCL_Device::clear() {
   _properties.clear();
+
+  #ifdef GERYON_NUMA_FISSION
+  #ifdef CL_VERSION_1_2
+  for (int i=0; i<_cl_devices.size(); i++)
+    CL_DESTRUCT_CALL(clReleaseDevice(_cl_devices[i]));
+  #endif
+  #endif
+
   _cl_devices.clear();
   if (_device>-1) {
     for (size_t i=0; i<_cq.size(); i++) {
@@ -341,6 +420,7 @@ void UCL_Device::clear() {
     CL_DESTRUCT_CALL(clReleaseContext(_context));
   }
   _device=-1;
+  _num_devices=0;
 }
 
 int UCL_Device::set_platform(int pid) {
@@ -370,11 +450,51 @@ int UCL_Device::set_platform(int pid) {
   CL_SAFE_CALL(clGetDeviceIDs(_cl_platform,CL_DEVICE_TYPE_ALL,n,device_list,
                               &n));
 
+  #ifndef GERYON_NUMA_FISSION
   // --- Store properties for each device
   for (int i=0; i<_num_devices; i++) {
     _cl_devices.push_back(device_list[i]);
     add_properties(device_list[i]);
   }
+  #else
+  // --- Create sub-devices for anything partitionable by NUMA and store props
+  int num_unpart = _num_devices;
+  _num_devices = 0;
+  for (int i=0; i<num_unpart; i++) {
+    cl_uint num_subdevices = 1;
+    cl_device_id *subdevice_list = device_list + i;
+
+    #ifdef CL_VERSION_1_2
+    cl_device_affinity_domain adomain;
+    CL_SAFE_CALL(clGetDeviceInfo(device_list[i],
+				 CL_DEVICE_PARTITION_AFFINITY_DOMAIN,
+				 sizeof(cl_device_affinity_domain),
+				 &adomain,NULL));
+
+    cl_device_partition_property props[3];
+    props[0]=CL_DEVICE_PARTITION_BY_AFFINITY_DOMAIN;
+    props[1]=CL_DEVICE_AFFINITY_DOMAIN_NUMA;
+    props[2]=0;
+    if (adomain & CL_DEVICE_AFFINITY_DOMAIN_NUMA)
+      CL_SAFE_CALL(clCreateSubDevices(device_list[i], props, 0, NULL,
+				      &num_subdevices));
+    if (num_subdevices > 1) {
+      subdevice_list = new cl_device_id[num_subdevices];
+      CL_SAFE_CALL(clCreateSubDevices(device_list[i], props, num_subdevices,
+				      subdevice_list, &num_subdevices));
+    }
+    #endif
+
+    for (int j=0; j<num_subdevices; j++) {
+      _num_devices++;
+      _cl_devices.push_back(subdevice_list[j]);
+      add_properties(subdevice_list[j]);
+    }
+
+    if (num_subdevices > 1) delete[] subdevice_list;
+  } // for i
+  #endif
+
   delete[] device_list;
   return UCL_SUCCESS;
 }
@@ -429,11 +549,18 @@ void UCL_Device::add_properties(cl_device_id device_list) {
                                sizeof(cl_uint),&op.alignment,nullptr));
   op.alignment/=8;
 
+  cl_uint float_width;
+  CL_SAFE_CALL(clGetDeviceInfo(device_list,
+                               CL_DEVICE_PREFERRED_VECTOR_WIDTH_FLOAT,
+                               sizeof(float_width),&float_width,nullptr));
+  op.preferred_vector_width32=float_width;
+
   // Determine if double precision is supported
   cl_uint double_width;
   CL_SAFE_CALL(clGetDeviceInfo(device_list,
                                CL_DEVICE_PREFERRED_VECTOR_WIDTH_DOUBLE,
                                sizeof(double_width),&double_width,nullptr));
+  op.preferred_vector_width64=double_width;
   if (double_width==0)
     op.double_precision=false;
   else
@@ -452,9 +579,14 @@ void UCL_Device::add_properties(cl_device_id device_list) {
     op.ecc_support=true;
 
   op.c_version="";
+  op.is_subdevice=false;
   op.partition_equal=false;
   op.partition_counts=false;
   op.partition_affinity=false;
+  op.max_sub_devices=1;
+  op.cl_device_version=0;
+  op.has_subgroup_support=false;
+  op.has_shuffle_support=false;
 
   #ifdef CL_VERSION_1_2
   size_t return_bytes;
@@ -463,6 +595,13 @@ void UCL_Device::add_properties(cl_device_id device_list) {
   op.c_version=buffer;
 
   cl_device_partition_property pinfo[4];
+  CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_PARTITION_TYPE,
+			       4*sizeof(cl_device_partition_property),
+			       &pinfo, &return_bytes));
+  if (return_bytes == 0) op.is_subdevice=false;
+  else if (pinfo[0]) op.is_subdevice=true;
+  else op.is_subdevice=false;
+
   CL_SAFE_CALL(clGetDeviceInfo(device_list,
                                CL_DEVICE_PARTITION_PROPERTIES,
                                4*sizeof(cl_device_partition_property),
@@ -480,6 +619,46 @@ void UCL_Device::add_properties(cl_device_id device_list) {
   CL_SAFE_CALL(clGetDeviceInfo(device_list,
                                CL_DEVICE_PARTITION_MAX_SUB_DEVICES,
                                sizeof(cl_uint),&op.max_sub_devices,nullptr));
+
+  CL_SAFE_CALL(clGetDeviceInfo(device_list,CL_DEVICE_VERSION,1024,buffer,nullptr));
+  int cl_version_maj = buffer[7] - '0';
+  int cl_version_min = buffer[9] - '0';
+  op.cl_device_version = cl_version_maj * 100 + cl_version_min * 10;
+
+  size_t ext_str_size_ret;
+  CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_EXTENSIONS, 0, nullptr,
+			       &ext_str_size_ret));
+  char buffer2[ext_str_size_ret];
+  CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_EXTENSIONS,
+			       ext_str_size_ret, buffer2, nullptr));
+  #if defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)
+  if (op.cl_device_version >= 210) {
+    if ((std::string(buffer2).find("cl_khr_subgroups") != std::string::npos) ||
+        (std::string(buffer2).find("cl_intel_subgroups") != std::string::npos))
+      op.has_subgroup_support=true;
+    if (std::string(buffer2).find("cl_intel_subgroups") != std::string::npos)
+      op.has_shuffle_support=true;
+  }
+  #endif
+  if (std::string(buffer2).find("cl_nv_device_attribute_query") !=
+      std::string::npos) {
+    #ifndef CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV
+    #define CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV 0x4000
+    #endif
+    #ifndef CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV
+    #define CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV 0x4001
+    #endif
+    cl_uint major, minor;
+    CL_SAFE_CALL(clGetDeviceInfo(device_list,
+				 CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV,
+                                 sizeof(cl_uint), &major, nullptr));
+    CL_SAFE_CALL(clGetDeviceInfo(device_list,
+				 CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV,
+                                 sizeof(cl_uint), &minor, nullptr));
+    double arch = static_cast<double>(minor)/10+major;
+    if (arch >= 3.0)
+      op.has_shuffle_support=true;
+  }
   #endif
 
   _properties.push_back(op);
@@ -516,7 +695,7 @@ std::string UCL_Device::device_type_name(const int i) {
 }
 
 // Get a string telling the type of the device
-int UCL_Device::device_type(const int i) {
+enum UCL_DEVICE_TYPE UCL_Device::device_type(const int i) {
   if (_properties[i].device_type==CL_DEVICE_TYPE_CPU)
     return UCL_CPU;
   else if (_properties[i].device_type==CL_DEVICE_TYPE_GPU)
@@ -529,14 +708,8 @@ int UCL_Device::device_type(const int i) {
 
 // Set the CUDA device to the specified device number
 int UCL_Device::set(int num) {
-  cl_device_id *device_list = new cl_device_id[_num_devices];
-  cl_uint n;
-  CL_SAFE_CALL(clGetDeviceIDs(_cl_platform,CL_DEVICE_TYPE_ALL,_num_devices,
-                               device_list,&n));
-
   _device=num;
-  _cl_device=device_list[_device];
-  delete[] device_list;
+  _cl_device=_cl_devices[_device];
   return create_context();
 }
 
@@ -555,6 +728,11 @@ void UCL_Device::print_all(std::ostream &out) {
       out << "\nDevice " << i << ": \"" << name(i).c_str() << "\"\n";
       out << "  Type of device:                                "
           << device_type_name(i).c_str() << std::endl;
+      out << "  Is a subdevice:                                ";
+      if (is_subdevice(i))
+	out << "Yes\n";
+      else
+	out << "No\n";
       out << "  Double precision support:                      ";
       if (double_precision(i))
         out << "Yes\n";
@@ -613,33 +791,93 @@ void UCL_Device::print_all(std::ostream &out) {
         out << "No\n";
       out << "  Maximum subdevices from fission:               "
           << max_sub_devices(i) << std::endl;
+      out << "  Shared memory system:                          ";
+      if (shared_memory(i))
+        out << "Yes\n";
+      else
+        out << "No\n";
     }
   }
 }
 
-// Select the platform that is associated with accelerators
-// if pid < 0, select the first platform
-int UCL_Device::set_platform_accelerator(int pid) {
-  if (pid < 0) {
-    int found = 0;
-    for (int n=0; n<_num_platforms; n++) {
-      set_platform(n);
-      for (int i=0; i<num_devices(); i++) {
-        if ((_properties[i].device_type & CL_DEVICE_TYPE_CPU) ||
-            (_properties[i].device_type & CL_DEVICE_TYPE_GPU) ||
-            (_properties[i].device_type & CL_DEVICE_TYPE_ACCELERATOR)) {
-          found = 1;
-          break;
-        }
+int UCL_Device::auto_set_platform(const enum UCL_DEVICE_TYPE type,
+				  const std::string vendor,
+				  const int ndevices,
+				  const int first_device) {
+  if (_num_platforms < 2) return set_platform(0);
+
+  int last_device = -1;
+  if (first_device > -1) {
+    if (ndevices)
+      last_device = first_device + ndevices - 1;
+    else
+      last_device = first_device;
+  }
+  
+  bool vendor_match=false;
+  bool type_match=false;
+  int max_cus=0;
+  int best_platform=0;
+
+  std::string vendor_upper=vendor;
+  for (int i=0; i<vendor.length(); i++)
+    if (vendor_upper[i]<='z' && vendor_upper[i]>='a')
+      vendor_upper[i]=toupper(vendor_upper[i]);
+
+  for (int n=0; n<_num_platforms; n++) {
+    set_platform(n);
+    if (last_device > -1 && last_device >= num_devices()) continue;
+    if (ndevices > num_devices()) continue;
+
+    int first_id=0;
+    int last_id=num_devices()-1;
+    if (last_device > -1) {
+      first_id=first_device;
+      last_id=last_device;
+    }
+
+    if (vendor_upper!="") {
+      std::string pname = platform_name();
+      for (int i=0; i<pname.length(); i++)
+	if (pname[i]<='z' && pname[i]>='a')
+	  pname[i]=toupper(pname[i]);
+
+      if (pname.find(vendor_upper)!=std::string::npos) {
+	if (vendor_match == false) {
+	  best_platform=n;
+	  max_cus=0;
+	  vendor_match=true;
+	}
+      } else if (vendor_match)
+	continue;
+    }
+
+    if (type != UCL_DEFAULT) {
+      bool ptype_matched=false;
+      for (int d=first_id; d<=last_id; d++) {
+	if (type==device_type(d)) {
+	  if (type_match == false) {
+	    best_platform=n;
+	    max_cus=0;
+	    type_match=true;
+	    ptype_matched=true;
+	  }
+	}
+      }
+      if (type_match==true && ptype_matched==false)
+	continue;
+    }
+
+    for (int d=first_id; d<=last_id; d++) {
+      if (cus(d) > max_cus) {
+	best_platform=n;
+	max_cus=cus(d);
       }
-      if (found) return UCL_SUCCESS;
     }
-    return UCL_ERROR;
-  } else {
-    return set_platform(pid);
   }
+  return set_platform(best_platform);
 }
 
-} // namespace ucl_opencl 
+} // namespace ucl_opencl
 
 #endif
diff --git a/lib/gpu/geryon/ocl_kernel.h b/lib/gpu/geryon/ocl_kernel.h
index 77593f4515..23f9baa09e 100644
--- a/lib/gpu/geryon/ocl_kernel.h
+++ b/lib/gpu/geryon/ocl_kernel.h
@@ -2,6 +2,7 @@
                                 ocl_kernel.h
                              -------------------
                                W. Michael Brown
+                            Nitin Dhamankar (Intel)
 
   Utilities for dealing with OpenCL kernels
 
@@ -26,6 +27,7 @@
 
 #include "ocl_device.h"
 #include <fstream>
+#include <cstdio>
 
 namespace ucl_opencl {
 
@@ -93,7 +95,7 @@ class UCL_Program {
 
   /// Load a program from a string and compile with flags
   inline int load_string(const void *program, const char *flags="",
-                         std::string *log=nullptr) {
+                         std::string *log=nullptr, FILE* foutput=nullptr) {
     cl_int error_flag;
     const char *prog=(const char *)program;
     _program=clCreateProgramWithSource(_context,1,&prog,nullptr,&error_flag);
@@ -107,27 +109,66 @@ class UCL_Program {
                                        sizeof(cl_build_status),&build_status,
                                        nullptr));
 
-    if (build_status != CL_SUCCESS || log!=nullptr) {
+    #ifdef GERYON_KERNEL_DUMP
+    {
       size_t ms;
-      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,0,
-                                         nullptr, &ms));
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 0,NULL,&ms));
       char *build_log = new char[ms];
-      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,ms,
-                                         build_log, nullptr));
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 ms,build_log, NULL));
+      std::cout << std::endl << std::endl
+		<< "--------------------------------------------------------\n"
+		<< "   UCL PROGRAM DUMP\n"
+		<< "--------------------------------------------------------\n"
+		<< flags << std::endl
+		<< "--------------------------------------------------------\n"
+		<< prog << std::endl
+		<< "--------------------------------------------------------\n"
+		<< build_log
+		<< "--------------------------------------------------------\n"
+		<< std::endl << std::endl;
+    }
+    #endif
+    
+    if (build_status != CL_SUCCESS || log!=NULL) {
+      size_t ms;
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 0,NULL,&ms));
+      char *build_log = new char[ms];
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 ms,build_log, NULL));
 
       if (log!=nullptr)
         *log=std::string(build_log);
 
       if (build_status != CL_SUCCESS) {
         #ifndef UCL_NO_EXIT
-        std::cerr << std::endl
-                  << "----------------------------------------------------------\n"
-                  << " UCL Error: Error compiling OpenCL Program ("
-                  << build_status << ") ...\n"
-                  << "----------------------------------------------------------\n";
+        std::cerr << std::endl << std::endl
+          << "----------------------------------------------------------\n"
+          << " UCL Error: Error compiling OpenCL Program ("
+          << build_status << ") ...\n"
+          << "----------------------------------------------------------\n";
         std::cerr << build_log << std::endl;
+	std::cerr <<
+	  "----------------------------------------------------------\n"
+	  << std::endl << std::endl;
         #endif
-        delete[] build_log;
+	if (foutput != NULL) {
+	  fprintf(foutput,"\n\n");
+	  fprintf(foutput,
+	    "----------------------------------------------------------\n");
+	  fprintf(foutput,
+		  " UCL Error: Error compiling OpenCL Program (%d) ...\n",
+		  build_status);
+	  fprintf(foutput,
+	    "----------------------------------------------------------\n");
+	  fprintf(foutput,"%s\n",build_log);
+	  fprintf(foutput,
+	    "----------------------------------------------------------\n");
+	  fprintf(foutput,"\n\n");
+	}
+	delete[] build_log;
         return UCL_COMPILE_ERROR;
       } else delete[] build_log;
     }
@@ -141,6 +182,7 @@ class UCL_Program {
   inline void cq(command_queue &cq_in) { _cq=cq_in; }
 
   friend class UCL_Kernel;
+  friend class UCL_Const;
  private:
   bool _init_done;
   cl_program _program;
@@ -322,9 +364,45 @@ class UCL_Kernel {
   inline void cq(command_queue &cq_in) { _cq=cq_in; }
   #include "ucl_arg_kludge.h"
 
+  #if defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)
+  inline size_t max_subgroup_size(const size_t block_size_x) {
+    size_t block_size = block_size_x;
+    CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device,
+                                         CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE,
+                                         sizeof(block_size), (void *) &block_size,
+                                         sizeof(size_t), (void *) &_mx_subgroup_sz,
+                                         NULL));
+    return _mx_subgroup_sz;
+  }
+
+  inline size_t max_subgroup_size(const size_t block_size_x,
+                                  const size_t block_size_y) {
+    size_t block_size[2] { block_size_x, block_size_y };
+    CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device,
+                                         CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE,
+                                         sizeof(block_size), (void *) &block_size,
+                                         sizeof(size_t), (void *) &_mx_subgroup_sz,
+                                         NULL));
+    return _mx_subgroup_sz;
+  }
+
+  inline size_t max_subgroup_size(const size_t block_size_x,
+                                  const size_t block_size_y,
+                                  const size_t block_size_z) {
+    size_t block_size[3] { block_size_x, block_size_y, block_size_z };
+    CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device,
+                                         CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE,
+                                         sizeof(block_size), (void *) &block_size,
+                                         sizeof(size_t), (void *) &_mx_subgroup_sz,
+                                         NULL));
+    return _mx_subgroup_sz;
+  }
+  #endif
+
  private:
   cl_kernel _kernel;
   cl_program _program;
+  cl_device_id _device;
   cl_uint _dimensions;
   size_t _block_size[3];
   size_t _num_blocks[3];
@@ -338,6 +416,11 @@ class UCL_Kernel {
   unsigned _kernel_info_nargs;
   //std::string _kernel_info_args[256];
   #endif
+
+  #ifdef CL_VERSION_2_1
+  size_t _mx_subgroup_sz;      // Maximum sub-group size for this kernel
+  #endif
+
 };
 
 inline int UCL_Kernel::set_function(UCL_Program &program, const char *function) {
@@ -347,6 +430,7 @@ inline int UCL_Kernel::set_function(UCL_Program &program, const char *function)
   CL_SAFE_CALL(clRetainCommandQueue(_cq));
   _program=program._program;
   CL_SAFE_CALL(clRetainProgram(_program));
+  _device=program._device;
   cl_int error_flag;
   _kernel=clCreateKernel(program._program,function,&error_flag);
 
@@ -380,8 +464,11 @@ inline int UCL_Kernel::set_function(UCL_Program &program, const char *function)
 }
 
 void UCL_Kernel::run() {
-  CL_SAFE_CALL(clEnqueueNDRangeKernel(_cq,_kernel,_dimensions,nullptr,
-                                      _num_blocks,_block_size,0,nullptr,nullptr));
+  CL_SAFE_CALL(clEnqueueNDRangeKernel(_cq,_kernel,_dimensions,NULL,
+                                      _num_blocks,_block_size,0,NULL,NULL));
+  #ifdef GERYON_OCL_FLUSH
+  ucl_flush(_cq);
+  #endif
 }
 
 } // namespace
diff --git a/lib/gpu/geryon/ocl_macros.h b/lib/gpu/geryon/ocl_macros.h
index aeff689859..0e9ce78389 100644
--- a/lib/gpu/geryon/ocl_macros.h
+++ b/lib/gpu/geryon/ocl_macros.h
@@ -4,12 +4,8 @@
 #include <cstdio>
 #include <cassert>
 
-/* We default to OpenCL 1.2 as target version for now as
- * there are known issues with OpenCL 2.0 and later.
- * This is also to silence warnings from generic OpenCL headers */
-
-#if !defined(CL_TARGET_OPENCL_VERSION)
-#define CL_TARGET_OPENCL_VERSION 120
+#ifndef CL_TARGET_OPENCL_VERSION
+#define CL_TARGET_OPENCL_VERSION 210
 #endif
 
 #ifdef __APPLE__
diff --git a/lib/gpu/geryon/ocl_memory.h b/lib/gpu/geryon/ocl_memory.h
index 740020ab18..8937d4145a 100644
--- a/lib/gpu/geryon/ocl_memory.h
+++ b/lib/gpu/geryon/ocl_memory.h
@@ -106,9 +106,9 @@ inline int _host_alloc(mat_type &mat, copy_type &cm, const size_t n,
   mat.cbegin()=clCreateBuffer(context,buffer_perm,n,nullptr,&error_flag);
   if (error_flag != CL_SUCCESS)
     return UCL_MEMORY_ERROR;
-    *mat.host_ptr() = (typename mat_type::data_type*)
-                      clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE,
-                                         map_perm,0,n,0,nullptr,nullptr,nullptr);
+  *mat.host_ptr() = (typename mat_type::data_type*)
+    clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE,
+		       map_perm,0,n,0,NULL,NULL,NULL);
 
   mat.cq()=cm.cq();
   CL_SAFE_CALL(clRetainCommandQueue(mat.cq()));
@@ -116,18 +116,15 @@ inline int _host_alloc(mat_type &mat, copy_type &cm, const size_t n,
 }
 
 template <class mat_type, class copy_type>
-inline int _host_view(mat_type &mat, copy_type &cm, const size_t n) {
+inline int _host_view(mat_type &mat, copy_type &cm, const size_t o,
+                      const size_t n) {
   cl_int error_flag;
-  cl_context context;
-  CL_SAFE_CALL(clGetMemObjectInfo(cm.cbegin(),CL_MEM_CONTEXT,sizeof(context),
-                                  &context,nullptr));
-  cl_mem_flags orig_flags;
-  CL_SAFE_CALL(clGetMemObjectInfo(cm.cbegin(),CL_MEM_FLAGS,sizeof(orig_flags),
-                                  &orig_flags,nullptr));
-  orig_flags=orig_flags & ~CL_MEM_ALLOC_HOST_PTR;
-
-  mat.cbegin()=clCreateBuffer(context, CL_MEM_USE_HOST_PTR | orig_flags, n,
-                              *mat.host_ptr(), &error_flag);
+  cl_buffer_region subbuffer;
+  subbuffer.origin = o;
+  subbuffer.size = n;
+  mat.cbegin()=clCreateSubBuffer(cm.cbegin(), 0,
+                                 CL_BUFFER_CREATE_TYPE_REGION, &subbuffer,
+                                 &error_flag);
 
   CL_CHECK_ERR(error_flag);
   CL_SAFE_CALL(clRetainCommandQueue(mat.cq()));
@@ -470,6 +467,9 @@ inline void _device_zero(mat_type &mat, const size_t n, command_queue &cq) {
   size_t kn=n/sizeof(typename mat_type::data_type);
   CL_SAFE_CALL(clEnqueueNDRangeKernel(cq,kzero,1,0,&kn,0,0,0,0));
   #endif
+  #ifdef GERYON_OCL_FLUSH
+  ucl_flush(cq);
+  #endif
 }
 
 // --------------------------------------------------------------------------
@@ -585,7 +585,10 @@ template <> struct _ucl_memcpy<1,0> {
     std::cerr << "UCL_COPY 1NS\n";
     #endif
     CL_SAFE_CALL(clEnqueueReadBuffer(cq,src.cbegin(),block,src_offset,n,
-                                     dst.begin(),0,nullptr,nullptr));
+                                     dst.begin(),0,NULL,NULL));
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
   template <class p1, class p2>
   static inline void mc(p1 &dst, const size_t dpitch, const p2 &src,
@@ -617,6 +620,9 @@ template <> struct _ucl_memcpy<1,0> {
         src_offset+=spitch;
         dst_offset+=dpitch;
       }
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
 };
 
@@ -637,7 +643,10 @@ template <> struct _ucl_memcpy<0,1> {
     std::cerr << "UCL_COPY 3NS\n";
     #endif
     CL_SAFE_CALL(clEnqueueWriteBuffer(cq,dst.cbegin(),block,dst_offset,n,
-                                      src.begin(),0,nullptr,nullptr));
+                                      src.begin(),0,NULL,NULL));
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
   template <class p1, class p2>
   static inline void mc(p1 &dst, const size_t dpitch, const p2 &src,
@@ -669,6 +678,9 @@ template <> struct _ucl_memcpy<0,1> {
         src_offset+=spitch;
         dst_offset+=dpitch;
       }
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
 };
 
@@ -690,6 +702,9 @@ template <int mem1, int mem2> struct _ucl_memcpy {
     #endif
 
     if (block==CL_TRUE) ucl_sync(cq);
+    #ifdef GERYON_OCL_FLUSH
+    else ucl_flush(cq);
+    #endif
   }
   template <class p1, class p2>
   static inline void mc(p1 &dst, const size_t dpitch, const p2 &src,
@@ -720,6 +735,9 @@ template <int mem1, int mem2> struct _ucl_memcpy {
     #endif
 
     if (block==CL_TRUE) ucl_sync(cq);
+    #ifdef GERYON_OCL_FLUSH
+    else ucl_flush(cq);
+    #endif
   }
 };
 
diff --git a/lib/gpu/geryon/ocl_texture.h b/lib/gpu/geryon/ocl_texture.h
index 0e60045f55..43de4b258c 100644
--- a/lib/gpu/geryon/ocl_texture.h
+++ b/lib/gpu/geryon/ocl_texture.h
@@ -53,6 +53,59 @@ class UCL_Texture {
   friend class UCL_Kernel;
 };
 
+/// Class storing a const global memory reference
+class UCL_Const {
+ public:
+   UCL_Const() : _global_bytes(0), _active(false) {}
+  ~UCL_Const() { clear(); }
+  /// Construct with a specified global reference
+  inline UCL_Const(UCL_Program &prog, const char *global_name)
+    { get_global(prog,global_name); }
+  /// Set the global reference for this object
+  inline void get_global(UCL_Program &prog, const char *global_name) {
+    if (_active) {
+      CL_DESTRUCT_CALL(clReleaseContext(_context));
+      CL_DESTRUCT_CALL(clReleaseCommandQueue(_cq));
+    }
+    _active = true;
+    _context = prog._context;
+    _cq = prog._cq;
+    CL_SAFE_CALL(clRetainContext(_context));
+    CL_SAFE_CALL(clRetainCommandQueue(_cq));
+  }
+  /// Copy from array on host to const memory
+  template <class numtyp>
+  inline void update_device(UCL_H_Vec<numtyp> &src, const int numel) {
+    const int bytes=numel*sizeof(numtyp);
+    if (_global_bytes < bytes) {
+      if (_global_bytes) CL_SAFE_CALL(clReleaseMemObject(_global));
+      cl_int e;
+      _global = clCreateBuffer(_context, CL_MEM_READ_ONLY, bytes, NULL, &e);
+      CL_SAFE_CALL(e);
+    }
+    CL_SAFE_CALL(clEnqueueWriteBuffer(_cq, _global, CL_FALSE, 0, bytes,
+				      (void *)src.begin(), 0, NULL, NULL));
+  }
+  /// Get device ptr associated with object
+  inline const cl_mem * begin() const { return &_global; }
+  inline void clear() {
+    if (_global_bytes) CL_SAFE_CALL(clReleaseMemObject(_global));
+    if (_active) {
+      CL_DESTRUCT_CALL(clReleaseContext(_context));
+      CL_DESTRUCT_CALL(clReleaseCommandQueue(_cq));
+    }
+    _global_bytes=0;
+    _active=false;
+  }
+
+ private:
+  cl_mem _global;
+  size_t _global_bytes;
+  cl_context _context;
+  cl_command_queue _cq;
+  bool _active;
+};
+
 } // namespace
 
 #endif
diff --git a/lib/gpu/geryon/ocl_timer.h b/lib/gpu/geryon/ocl_timer.h
index 8e8ffa929e..ca74312d51 100644
--- a/lib/gpu/geryon/ocl_timer.h
+++ b/lib/gpu/geryon/ocl_timer.h
@@ -61,7 +61,6 @@ class UCL_Timer {
   /// Initialize command queue for timing
   inline void init(UCL_Device &dev, command_queue &cq) {
     clear();
-    t_factor=dev.timer_resolution()/1000000000.0;
     _cq=cq;
     clRetainCommandQueue(_cq);
     _initialized=true;
@@ -124,17 +123,17 @@ class UCL_Timer {
     clReleaseEvent(start_event);
     clReleaseEvent(stop_event);
     has_measured_time = false;
-    return (tend-tstart)*t_factor;
+    return (tend-tstart)*1e-6;
   }
 
   /// Return the time (s) of last start to stop - Forces synchronization
-  inline double seconds() { return time()/1000.0; }
+  inline double seconds() { return time()*1e-3; }
 
   /// Return the total time in ms
   inline double total_time() { return _total_time; }
 
   /// Return the total time in seconds
-  inline double total_seconds() { return _total_time/1000.0; }
+  inline double total_seconds() { return _total_time*1e-3; }
 
  private:
   cl_event start_event, stop_event;
diff --git a/lib/gpu/geryon/ucl_basemat.h b/lib/gpu/geryon/ucl_basemat.h
index 07e23aebe7..51fd33d623 100644
--- a/lib/gpu/geryon/ucl_basemat.h
+++ b/lib/gpu/geryon/ucl_basemat.h
@@ -69,17 +69,17 @@ class UCL_BaseMat {
   /// Return the type/permissions of memory allocation
   /** Returns UCL_READ_WRITE, UCL_WRITE_ONLY, UCL_READ_ONLY, UCL_NOT_PINNED
     * or UCL_VIEW **/
+  /// Assert that any ops in associate command queue have been issued to device
+  inline void flush() { ucl_flush(_cq); }
+
   inline enum UCL_MEMOPT kind() const { return _kind; }
 
   inline bool shared_mem_device() {
     #ifdef _OCL_MAT
     cl_device_id device;
     CL_SAFE_CALL(clGetCommandQueueInfo(_cq,CL_QUEUE_DEVICE,
-                                       sizeof(cl_device_id),&device,nullptr));
-    cl_device_type device_type;
-    CL_SAFE_CALL(clGetDeviceInfo(device,CL_DEVICE_TYPE,
-                                 sizeof(device_type),&device_type,nullptr));
-    return _shared_mem_device(device_type);
+                                       sizeof(cl_device_id),&device,NULL));
+    return _shared_mem_device(device);
     #else
     return false;
     #endif
diff --git a/lib/gpu/geryon/ucl_d_vec.h b/lib/gpu/geryon/ucl_d_vec.h
index cd2a90fe2d..e791f18f29 100644
--- a/lib/gpu/geryon/ucl_d_vec.h
+++ b/lib/gpu/geryon/ucl_d_vec.h
@@ -39,7 +39,7 @@ class UCL_D_Vec : public UCL_BaseMat {
   };
   typedef numtyp data_type;
 
-  UCL_D_Vec() : _cols(0) {}
+ UCL_D_Vec() : _cols(0), _row_bytes(0) {}
   ~UCL_D_Vec() { _device_free(*this); }
 
   /// Construct with n columns
diff --git a/lib/gpu/geryon/ucl_get_devices.cpp b/lib/gpu/geryon/ucl_get_devices.cpp
index b8dfc6f7b1..5654bb40bd 100644
--- a/lib/gpu/geryon/ucl_get_devices.cpp
+++ b/lib/gpu/geryon/ucl_get_devices.cpp
@@ -44,10 +44,8 @@ using namespace ucl_hip;
 int main(int argc, char** argv) {
   UCL_Device cop;
   std::cout << "Found " << cop.num_platforms() << " platform(s).\n";
-  if (cop.num_platforms()>0) {
-    std::cout << "Using platform: " << cop.platform_name() << std::endl;
+  if (cop.num_platforms()>0)
     cop.print_all(std::cout);
-  }
   return 0;
 }
 
diff --git a/lib/gpu/geryon/ucl_h_mat.h b/lib/gpu/geryon/ucl_h_mat.h
index 1df3c2de4b..41dad2b285 100644
--- a/lib/gpu/geryon/ucl_h_mat.h
+++ b/lib/gpu/geryon/ucl_h_mat.h
@@ -241,7 +241,7 @@ class UCL_H_Mat : public UCL_BaseMat {
     _array=input.begin()+offset;
     _end=_array+_cols;
     #ifdef _OCL_MAT
-    _host_view(*this,input,_row_bytes*_rows);
+    _host_view(*this,input,offset*sizeof(numtyp),_row_bytes*_rows);
     #endif
   }
 
diff --git a/lib/gpu/geryon/ucl_h_vec.h b/lib/gpu/geryon/ucl_h_vec.h
index a9d64349d9..5de0c312b0 100644
--- a/lib/gpu/geryon/ucl_h_vec.h
+++ b/lib/gpu/geryon/ucl_h_vec.h
@@ -39,7 +39,7 @@ class UCL_H_Vec : public UCL_BaseMat {
    };
    typedef numtyp data_type;
 
-  UCL_H_Vec() : _cols(0) {
+ UCL_H_Vec() : _cols(0), _row_bytes(0) {
     #ifdef _OCL_MAT
     _carray=(cl_mem)(0);
     #endif
@@ -135,7 +135,7 @@ class UCL_H_Vec : public UCL_BaseMat {
     _cols=cols;
     _row_bytes=_cols*sizeof(numtyp);
     this->_cq=input.cq();
-    _array=input.begin();
+    _array=(numtyp *)input.begin();
     _end=_array+_cols;
     #ifdef _OCL_MAT
     _carray=input.cbegin();
@@ -240,10 +240,10 @@ class UCL_H_Vec : public UCL_BaseMat {
     _cols=cols;
     _row_bytes=_cols*sizeof(numtyp);
     this->_cq=input.cq();
-    _array=input.begin()+offset;
+    _array=(numtyp *)input.begin()+offset;
     _end=_array+_cols;
     #ifdef _OCL_MAT
-    _host_view(*this,input,_row_bytes);
+    _host_view(*this,input,offset*sizeof(numtyp),_row_bytes);
     #endif
   }
 
diff --git a/lib/gpu/geryon/ucl_vector.h b/lib/gpu/geryon/ucl_vector.h
index 7fe2604de6..c03fd31fce 100644
--- a/lib/gpu/geryon/ucl_vector.h
+++ b/lib/gpu/geryon/ucl_vector.h
@@ -162,7 +162,9 @@ class UCL_Vector {
   inline void cq(command_queue &cq_in) { host.cq(cq_in); device.cq(cq_in); }
   /// Block until command_queue associated with matrix is complete
   inline void sync() { host.sync(); }
-
+  /// Assert that any ops in associate command queue have been issued to device
+  inline void flush() { ucl_flush(host.cq()); }
+  
   ///Get the size of a row on the host (including any padding) in elements
   inline size_t row_size() const { return host.row_size(); }
   /// Get the size of a row on the host(including any padding) in bytes
diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp
index 803b781286..4a68466d05 100644
--- a/lib/gpu/lal_answer.cpp
+++ b/lib/gpu/lal_answer.cpp
@@ -14,6 +14,9 @@
  ***************************************************************************/
 
 #include "lal_answer.h"
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
 
 namespace LAMMPS_AL {
 #define AnswerT Answer<numtyp,acctyp>
@@ -56,7 +59,7 @@ bool AnswerT::alloc(const int inum) {
 
 template <class numtyp, class acctyp>
 bool AnswerT::init(const int inum, const bool charge, const bool rot,
-                       UCL_Device &devi) {
+                   UCL_Device &devi) {
   clear();
 
   bool success=true;
@@ -81,6 +84,10 @@ bool AnswerT::init(const int inum, const bool charge, const bool rot,
   _time_cast=0.0;
   _time_cpu_idle=0.0;
 
+  success=success && (error_flag.alloc(1,*dev,UCL_READ_WRITE,
+                                        UCL_WRITE_ONLY)==UCL_SUCCESS);
+  if (success) error_flag.zero();
+
   return success && alloc(ef_inum);
 }
 
@@ -111,6 +118,7 @@ bool AnswerT::add_fields(const bool charge, const bool rot) {
 template <class numtyp, class acctyp>
 void AnswerT::clear() {
   _gpu_bytes=0;
+  error_flag.clear();
   if (!_allocated)
     return;
   _allocated=false;
@@ -138,12 +146,21 @@ double AnswerT::host_memory_usage() const {
 
 template <class numtyp, class acctyp>
 void AnswerT::copy_answers(const bool eflag, const bool vflag,
-                               const bool ef_atom, const bool vf_atom) {
+                           const bool ef_atom, const bool vf_atom,
+                           const int red_blocks) {
   time_answer.start();
   _eflag=eflag;
   _vflag=vflag;
   _ef_atom=ef_atom;
   _vf_atom=vf_atom;
+  #ifdef LAL_NO_BLOCK_REDUCE
+  _ev_stride=_inum;
+  #else
+  if (ef_atom || vf_atom)
+    _ev_stride=_inum;
+  else
+    _ev_stride=red_blocks;
+  #endif
 
   int csize=_ev_fields;
   if (!eflag)
@@ -152,20 +169,24 @@ void AnswerT::copy_answers(const bool eflag, const bool vflag,
     csize-=6;
 
   if (csize>0)
-    engv.update_host(_inum*csize,true);
+    engv.update_host(_ev_stride*csize,true);
   if (_rot)
     force.update_host(_inum*4*2,true);
   else
     force.update_host(_inum*4,true);
   time_answer.stop();
+
+  #ifndef GERYON_OCL_FLUSH
+  force.flush();
+  #endif
 }
 
 template <class numtyp, class acctyp>
 void AnswerT::copy_answers(const bool eflag, const bool vflag,
-                               const bool ef_atom, const bool vf_atom,
-                               int *ilist) {
+                           const bool ef_atom, const bool vf_atom,
+                           int *ilist, const int red_blocks) {
   _ilist=ilist;
-  copy_answers(eflag,vflag,ef_atom,vf_atom);
+  copy_answers(eflag,vflag,ef_atom,vf_atom,red_blocks);
 }
 
 template <class numtyp, class acctyp>
@@ -177,21 +198,24 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
   double evdwl=0.0;
   int vstart=0;
   if (_eflag) {
-    for (int i=0; i<_inum; i++)
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd reduction(+:evdwl)
+    #endif
+    for (int i=0; i<_ev_stride; i++)
       evdwl+=engv[i];
     if (_ef_atom) {
       if (_ilist==nullptr) {
-        for (int i=0; i<_inum; i++)
+        for (int i=0; i<_ev_stride; i++)
           eatom[i]+=engv[i];
       } else {
-        for (int i=0; i<_inum; i++)
+        for (int i=0; i<_ev_stride; i++)
           eatom[_ilist[i]]+=engv[i];
       }
     }
-    vstart=_inum;
+    vstart=_ev_stride;
   }
   if (_vflag) {
-    int iend=vstart+_inum;
+    int iend=vstart+_ev_stride;
     for (int j=0; j<6; j++) {
       for (int i=vstart; i<iend; i++)
         virial[j]+=engv[i];
@@ -206,8 +230,8 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
             vatom[_ilist[ii++]][j]+=engv[i];
         }
       }
-      vstart+=_inum;
-      iend+=_inum;
+      vstart+=_ev_stride;
+      iend+=_ev_stride;
     }
   }
 
@@ -224,28 +248,36 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
     return energy_virial(eatom,vatom,virial);
 
   double evdwl=0.0;
-  int ii, vstart=0, iend=_inum;
+  int ii, vstart=0, iend=_ev_stride;
   if (_eflag) {
-    iend=_inum*2;
-    for (int i=0; i<_inum; i++)
+    iend=_ev_stride*2;
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd reduction(+:evdwl)
+    #endif
+    for (int i=0; i<_ev_stride; i++)
       evdwl+=engv[i];
-    for (int i=_inum; i<iend; i++)
-      ecoul+=engv[i];
+    double ecv=0.0;
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd reduction(+:ecv)
+    #endif
+    for (int i=_ev_stride; i<iend; i++)
+      ecv+=engv[i];
+    ecoul+=ecv;
     if (_ef_atom) {
       if (_ilist==nullptr) {
-        for (int i=0; i<_inum; i++)
+        for (int i=0; i<_ev_stride; i++)
           eatom[i]+=engv[i];
-        for (int i=_inum; i<iend; i++)
+        for (int i=_ev_stride; i<iend; i++)
           eatom[i]+=engv[i];
       } else {
-        for (int i=0, ii=0; i<_inum; i++)
+        for (int i=0, ii=0; i<_ev_stride; i++)
           eatom[_ilist[ii++]]+=engv[i];
-        for (int i=_inum, ii=0; i<iend; i++)
+        for (int i=_ev_stride, ii=0; i<iend; i++)
           eatom[_ilist[ii++]]+=engv[i];
       }
     }
     vstart=iend;
-    iend+=_inum;
+    iend+=_ev_stride;
   }
   if (_vflag) {
     for (int j=0; j<6; j++) {
@@ -260,8 +292,8 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
             vatom[_ilist[ii++]][j]+=engv[i];
         }
       }
-      vstart+=_inum;
-      iend+=_inum;
+      vstart+=_ev_stride;
+      iend+=_ev_stride;
     }
   }
 
@@ -270,38 +302,79 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
 
 template <class numtyp, class acctyp>
 void AnswerT::get_answers(double **f, double **tor) {
-  int fl=0;
   if (_ilist==nullptr) {
-    for (int i=0; i<_inum; i++) {
-      f[i][0]+=force[fl];
-      f[i][1]+=force[fl+1];
-      f[i][2]+=force[fl+2];
-      fl+=4;
-    }
-    if (_rot) {
-      for (int i=0; i<_inum; i++) {
-        tor[i][0]+=force[fl];
-        tor[i][1]+=force[fl+1];
-        tor[i][2]+=force[fl+2];
-        fl+=4;
+    typedef struct { double x,y,z; } vec3d;
+    typedef struct { acctyp x,y,z,w; } vec4d_t;
+    vec3d *fp=reinterpret_cast<vec3d*>(&(f[0][0]));
+    vec4d_t *forcep=reinterpret_cast<vec4d_t*>(&(force[0]));
+
+    #if (LAL_USE_OMP == 1)
+    #pragma omp parallel
+    #endif
+    {
+      #if (LAL_USE_OMP == 1)
+      const int nthreads = omp_get_num_threads();
+      const int tid = omp_get_thread_num();
+      const int idelta = _inum / nthreads + 1;
+      const int ifrom = tid * idelta;
+      const int ito = std::min(ifrom + idelta, _inum);
+      #else
+      const int tid = 0;
+      const int ifrom = 0;
+      const int ito = _inum;
+      #endif
+
+      for (int i=ifrom; i<ito; i++) {
+        fp[i].x+=forcep[i].x;
+        fp[i].y+=forcep[i].y;
+        fp[i].z+=forcep[i].z;
+      }
+      if (_rot) {
+        vec3d *torp=reinterpret_cast<vec3d*>(&(tor[0][0]));
+        vec4d_t *torquep=reinterpret_cast<vec4d_t*>(&(force[_inum*4]));
+        for (int i=ifrom; i<ito; i++) {
+          torp[i].x+=torquep[i].x;
+          torp[i].y+=torquep[i].y;
+          torp[i].z+=torquep[i].z;
+        }
       }
     }
   } else {
-    for (int i=0; i<_inum; i++) {
-      int ii=_ilist[i];
-      f[ii][0]+=force[fl];
-      f[ii][1]+=force[fl+1];
-      f[ii][2]+=force[fl+2];
-      fl+=4;
-    }
-    if (_rot) {
-      for (int i=0; i<_inum; i++) {
+    #if (LAL_USE_OMP == 1)
+    #pragma omp parallel
+    #endif
+    {
+      #if (LAL_USE_OMP == 1)
+      const int nthreads = omp_get_num_threads();
+      const int tid = omp_get_thread_num();
+      const int idelta = _inum / nthreads + 1;
+      const int ifrom = tid * idelta;
+      const int ito = std::min(ifrom + idelta, _inum);
+      int fl=ifrom*4;
+      #else
+      const int tid = 0;
+      const int ifrom = 0;
+      const int ito = _inum;
+      int fl=0;
+      #endif
+
+      for (int i=ifrom; i<ito; i++) {
         int ii=_ilist[i];
-        tor[ii][0]+=force[fl];
-        tor[ii][1]+=force[fl+1];
-        tor[ii][2]+=force[fl+2];
+        f[ii][0]+=force[fl];
+        f[ii][1]+=force[fl+1];
+        f[ii][2]+=force[fl+2];
         fl+=4;
       }
+      if (_rot) {
+        fl=_inum*4 + ifrom*4;
+        for (int i=ifrom; i<ito; i++) {
+          int ii=_ilist[i];
+          tor[ii][0]+=force[fl];
+          tor[ii][1]+=force[fl+1];
+          tor[ii][2]+=force[fl+2];
+          fl+=4;
+        }
+      }
     }
   }
 }
diff --git a/lib/gpu/lal_answer.h b/lib/gpu/lal_answer.h
index 20dcb9ad09..ae52e64f16 100644
--- a/lib/gpu/lal_answer.h
+++ b/lib/gpu/lal_answer.h
@@ -110,12 +110,12 @@ class Answer {
   // -------------------------COPY FROM GPU -------------------------------
 
   /// Copy answers from device into read buffer asynchronously
-  void copy_answers(const bool eflag, const bool vflag,
-                    const bool ef_atom, const bool vf_atom);
+  void copy_answers(const bool eflag, const bool vflag, const bool ef_atom,
+                    const bool vf_atom, const int red_blocks);
 
   /// Copy answers from device into read buffer asynchronously
-  void copy_answers(const bool eflag, const bool vflag,
-                    const bool ef_atom, const bool vf_atom, int *ilist);
+  void copy_answers(const bool eflag, const bool vflag, const bool ef_atom,
+                    const bool vf_atom, int *ilist, const int red_blocks);
 
   /// Copy energy and virial data into LAMMPS memory
   double energy_virial(double *eatom, double **vatom, double *virial);
@@ -128,11 +128,13 @@ class Answer {
   void get_answers(double **f, double **tor);
 
   inline double get_answers(double **f, double **tor, double *eatom,
-                            double **vatom, double *virial, double &ecoul) {
+                            double **vatom, double *virial, double &ecoul,
+                            int &error_flag_in) {
     double ta=MPI_Wtime();
     time_answer.sync_stop();
     _time_cpu_idle+=MPI_Wtime()-ta;
     double ts=MPI_Wtime();
+    if (error_flag[0]) error_flag_in=error_flag[0];
     double evdw=energy_virial(eatom,vatom,virial,ecoul);
     get_answers(f,tor);
     _time_cast+=MPI_Wtime()-ts;
@@ -151,6 +153,8 @@ class Answer {
   UCL_Vector<acctyp,acctyp> force;
   /// Energy and virial per-atom storage
   UCL_Vector<acctyp,acctyp> engv;
+  /// Error flag
+  UCL_Vector<int,int> error_flag;
 
   /// Device timers
   UCL_Timer time_answer;
@@ -162,7 +166,7 @@ class Answer {
   bool alloc(const int inum);
 
   bool _allocated, _eflag, _vflag, _ef_atom, _vf_atom, _rot, _charge, _other;
-  int _max_local, _inum, _e_fields, _ev_fields, _ans_fields;
+  int _max_local, _inum, _e_fields, _ev_fields, _ans_fields, _ev_stride;
   int *_ilist;
   double _time_cast, _time_cpu_idle;
 
diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp
index 7ce3e3e7ff..cda4d383b5 100644
--- a/lib/gpu/lal_atom.cpp
+++ b/lib/gpu/lal_atom.cpp
@@ -414,9 +414,9 @@ const char *atom=0;
 
 template <class numtyp, class acctyp>
 void AtomT::compile_kernels(UCL_Device &dev) {
-  std::string flags = "-D"+std::string(OCL_VENDOR);
+  std::string flags = "";
   atom_program=new UCL_Program(dev);
-  atom_program->load_string(atom,flags);
+  atom_program->load_string(atom,flags,nullptr,screen);
   k_cast_x.set_function(*atom_program,"kernel_cast_x");
   _compiled=true;
 }
diff --git a/lib/gpu/lal_atom.h b/lib/gpu/lal_atom.h
index e39740d6c8..3cf97d94a0 100644
--- a/lib/gpu/lal_atom.h
+++ b/lib/gpu/lal_atom.h
@@ -24,6 +24,9 @@
 #include "geryon/ocl_mat.h"
 #include "geryon/ocl_kernel.h"
 using namespace ucl_opencl;
+#ifndef LAL_NO_OCL_EV_JIT
+#define LAL_OCL_EV_JIT
+#endif
 #elif defined(USE_CUDART)
 #include "geryon/nvc_timer.h"
 #include "geryon/nvc_mat.h"
@@ -178,7 +181,7 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
     ucl_copy(dev_v,view,false);
   }
 
@@ -197,7 +200,26 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
+    ucl_copy(dev_v,view,false);
+  }
+
+  /// Pack LAMMPS atom type constants into 2 vectors and copy to device
+  template <class dev_typ, class t1, class t2>
+  inline void type_pack2(const int n, UCL_D_Vec<dev_typ> &dev_v,
+                         UCL_H_Vec<numtyp> &buffer, t1 ***one, t2 ***two) {
+    int ii=0;
+    for (int i=0; i<n; i++) {
+      for (int j=0; j<n; j++) {
+        for (int k=0; k<n; k++) {
+          buffer[ii*2]=static_cast<numtyp>(one[i][j][k]);
+          buffer[ii*2+1]=static_cast<numtyp>(two[i][j][k]);
+          ii++;
+        }
+      }
+    }
+    UCL_H_Vec<dev_typ> view;
+    view.view_offset(0,buffer,n*n*n);
     ucl_copy(dev_v,view,false);
   }
 
@@ -217,7 +239,7 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
     ucl_copy(dev_v,view,false);
   }
 
@@ -238,7 +260,7 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
     ucl_copy(dev_v,view,false);
   }
 
@@ -251,7 +273,7 @@ class Atom {
       buffer[i*2+1]=static_cast<numtyp>(two[i][i]);
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),n,*dev);
+    view.view_offset(0,buffer,n);
     ucl_copy(dev_v,view,false);
   }
 
@@ -261,6 +283,9 @@ class Atom {
   inline void data_unavail()
     { _x_avail=false; _q_avail=false; _quat_avail=false; _v_avail=false; _resized=false; }
 
+  typedef struct { double x,y,z; } vec3d;
+  typedef struct { numtyp x,y,z,w; } vec4d_t;
+
   /// Cast positions and types to write buffer
   inline void cast_x_data(double **host_ptr, const int *host_type) {
     if (_x_avail==false) {
@@ -269,13 +294,16 @@ class Atom {
       memcpy(host_x_cast.begin(),host_ptr[0],_nall*3*sizeof(double));
       memcpy(host_type_cast.begin(),host_type,_nall*sizeof(int));
       #else
-      int wl=0;
+      vec3d *host_p=reinterpret_cast<vec3d*>(&(host_ptr[0][0]));
+      vec4d_t *xp=reinterpret_cast<vec4d_t*>(&(x[0]));
+      #if (LAL_USE_OMP == 1)
+      #pragma omp parallel for schedule(static)
+      #endif
       for (int i=0; i<_nall; i++) {
-        x[wl]=host_ptr[i][0];
-        x[wl+1]=host_ptr[i][1];
-        x[wl+2]=host_ptr[i][2];
-        x[wl+3]=host_type[i];
-        wl+=4;
+        xp[i].x=host_p[i].x;
+        xp[i].y=host_p[i].y;
+        xp[i].z=host_p[i].z;
+        xp[i].w=host_type[i];
       }
       #endif
       _time_cast+=MPI_Wtime()-t;
@@ -320,6 +348,11 @@ class Atom {
       } else if (sizeof(numtyp)==sizeof(double))
         memcpy(q.host.begin(),host_ptr,_nall*sizeof(numtyp));
       else
+        #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+        #pragma omp parallel for simd schedule(static)
+        #elif (LAL_USE_OMP_SIMD == 1)
+        #pragma omp simd
+        #endif
         for (int i=0; i<_nall; i++) q[i]=host_ptr[i];
       _time_cast+=MPI_Wtime()-t;
     }
@@ -346,6 +379,11 @@ class Atom {
       } else if (sizeof(numtyp)==sizeof(double))
         memcpy(quat.host.begin(),host_ptr,_nall*4*sizeof(numtyp));
       else
+        #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+        #pragma omp parallel for simd schedule(static)
+        #elif (LAL_USE_OMP_SIMD == 1)
+        #pragma omp simd
+        #endif
         for (int i=0; i<_nall*4; i++) quat[i]=host_ptr[i];
       _time_cast+=MPI_Wtime()-t;
     }
@@ -370,13 +408,16 @@ class Atom {
       memcpy(host_v_cast.begin(),host_ptr[0],_nall*3*sizeof(double));
       memcpy(host_tag_cast.begin(),host_tag,_nall*sizeof(int));
       #else
-      int wl=0;
+      vec3d *host_p=reinterpret_cast<vec3d*>(&(host_ptr[0][0]));
+      vec4d_t *vp=reinterpret_cast<vec4d_t*>(&(v[0]));
+      #if (LAL_USE_OMP == 1)
+      #pragma omp parallel for schedule(static)
+      #endif
       for (int i=0; i<_nall; i++) {
-        v[wl]=host_ptr[i][0];
-        v[wl+1]=host_ptr[i][1];
-        v[wl+2]=host_ptr[i][2];
-        v[wl+3]=host_tag[i];
-        wl+=4;
+        vp[i].x=host_p[i].x;
+        vp[i].y=host_p[i].y;
+        vp[i].z=host_p[i].z;
+        vp[i].w=host_tag[i];
       }
       #endif
       _time_cast+=MPI_Wtime()-t;
diff --git a/lib/gpu/lal_aux_fun1.h b/lib/gpu/lal_aux_fun1.h
index 5b7150d950..be00abbcef 100644
--- a/lib/gpu/lal_aux_fun1.h
+++ b/lib/gpu/lal_aux_fun1.h
@@ -40,170 +40,521 @@
     nbor_begin+=offset;                                                      \
   }
 
-#if (ARCH < 300)
+#define nbor_info_p(nbor_mem, nbor_stride, t_per_atom, ii, offset,           \
+                    i, numj, stride, nbor_end, nbor_begin)                   \
+    i=nbor_mem[ii];                                                          \
+    nbor_begin=ii+nbor_stride;                                               \
+    numj=nbor_mem[nbor_begin];                                               \
+    nbor_begin+=nbor_stride+ii*(t_per_atom-1);                               \
+    stride=fast_mul(t_per_atom,nbor_stride);                                 \
+    nbor_end=nbor_begin+fast_mul(numj/t_per_atom,stride)+(numj &             \
+                                                          (t_per_atom-1));   \
+    nbor_begin+=offset;
 
-#define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
+#if (SHUFFLE_AVAIL == 0)
+
+#define simd_reduce_add1(width, local, offset, tid, one)                    \
+  local[0][tid]=one;                                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) local[0][tid] += local[0][tid+s];                       \
+  }                                                                         \
+  if (offset==0) one=local[0][tid];
+
+#define simd_reduce_add2(width, local, offset, tid, one, two)               \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
     }                                                                       \
   }                                                                         \
   if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
+    one=local[0][tid];                                                      \
+    two=local[1][tid];                                                      \
+  }
+
+#define simd_reduce_add3(width, local, offset, tid, one, two, three)        \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  local[2][tid]=three;                                                      \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
+      local[2][tid] += local[2][tid+s];                                     \
     }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
-        ei+=inum;                                                           \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    one=local[0][tid];                                                      \
+    two=local[1][tid];                                                      \
+    three=local[2][tid];                                                    \
+  }
+
+#define simd_reduce_add6(width, local, offset, tid, one, two, three,        \
+                         four, five, six)                                   \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  local[2][tid]=three;                                                      \
+  local[3][tid]=four;                                                       \
+  local[4][tid]=five;                                                       \
+  local[5][tid]=six;                                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
+      local[2][tid] += local[2][tid+s];                                     \
+      local[3][tid] += local[3][tid+s];                                     \
+      local[4][tid] += local[4][tid+s];                                     \
+      local[5][tid] += local[5][tid+s];                                     \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    one=local[0][tid];                                                      \
+    two=local[1][tid];                                                      \
+    three=local[2][tid];                                                    \
+    four=local[3][tid];                                                     \
+    five=local[4][tid];                                                     \
+    six=local[5][tid];                                                      \
+  }
+
+#define simd_reduce_arr(trip, width, local, offset, tid, arr)               \
+  for (int r=0; r<trip; r++)                                                \
+    local[r][tid]=arr[r];                                                   \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      for (int r=0; r<trip; r++)                                            \
+        local[r][tid] += local[r][tid+s];                                   \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    for (int r=0; r<trip; r++)                                              \
+      arr[r]=local[r][tid];                                                 \
+  }
+
+#define block_reduce_add1(width, local, tid, one)                           \
+  local[0][tid]=one;                                                        \
+  for (unsigned int s=BLOCK_SIZE_X/2; s>width/2; s>>=1) {                   \
+    __syncthreads();                                                        \
+    if (tid < s) local[0][tid] += local[0][tid+s];                          \
+  }                                                                         \
+  if (tid<width) {                                                          \
+    for (unsigned int s=width/2; s>0; s>>=1) {                              \
+      simdsync();                                                           \
+      if (tid < s) local[0][tid] += local[0][tid+s];                        \
+    }                                                                       \
+    if (tid==0) one=local[0][tid];                                          \
+  }
+
+#define block_reduce_add2(width, local, tid, one, two)                      \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  for (unsigned int s=BLOCK_SIZE_X/2; s>width/2; s>>=1) {                   \
+    __syncthreads();                                                        \
+    if (tid < s) {                                                          \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
+    }                                                                       \
+  }                                                                         \
+  if (tid<width) {                                                          \
+    for (unsigned int s=width/2; s>0; s>>=1) {                              \
+      simdsync();                                                           \
+      if (tid < s) {                                                        \
+        local[0][tid] += local[0][tid+s];                                   \
+        local[1][tid] += local[1][tid+s];                                   \
+      }                                                                     \
+    }                                                                       \
+    if (tid==0) {                                                           \
+      one=local[0][tid];                                                    \
+      two=local[1][tid];                                                    \
+    }                                                                       \
+  }
+
+#define block_reduce_arr(trip, width, local, tid, arr)                      \
+  for (int r=0; r<trip; r++)                                                \
+    local[r][tid]=arr[r];                                                   \
+  for (unsigned int s=BLOCK_SIZE_X/2; s>width/2; s>>=1) {                   \
+    __syncthreads();                                                        \
+    if (tid < s) {                                                          \
+      for (int r=0; r<trip; r++)                                            \
+        local[r][tid] += local[r][tid+s];                                   \
+    }                                                                       \
+  }                                                                         \
+  if (tid<width) {                                                          \
+    for (unsigned int s=width/2; s>0; s>>=1) {                              \
+      simdsync();                                                           \
+      if (tid < s) {                                                        \
+        for (int r=0; r<trip; r++)                                          \
+          local[r][tid] += local[r][tid+s];                                 \
+      }                                                                     \
+    }                                                                       \
+    if (tid==0) {                                                           \
+      for (int r=0; r<trip; r++)                                            \
+        arr[r]=local[r][tid];                                               \
+    }                                                                       \
+  }
+
+#define local_allocate_store_pair()                                         \
+    __local acctyp red_acc[6][BLOCK_PAIR];
+#define local_allocate_store_charge()                                       \
+    __local acctyp red_acc[6][BLOCK_PAIR];
+#define local_allocate_store_bio()                                          \
+    __local acctyp red_acc[6][BLOCK_BIO_PAIR];
+#define local_allocate_store_ellipse()                                      \
+    __local acctyp red_acc[6][BLOCK_ELLIPSE];
+#define local_allocate_store_three()                                        \
+    __local acctyp red_acc[6][BLOCK_ELLIPSE];
+
+#define store_answers(f, energy, virial, ii, inum, tid,                     \
+                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
+      }                                                                     \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
       }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid,           \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    red_acc[4][tid]=e_coul;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<5; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    e_coul=red_acc[4][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    const int ev_stride=NUM_BLOCKS_X;                                       \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
 #else
 
-#define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#define simd_reduce_add1(width, one)                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) one += shfl_down(one, s, width);
+
+#define simd_reduce_add2(width, one, two)                                   \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    one += shfl_down(one, s, width);                                        \
+    two += shfl_down(two, s, width);                                        \
+  }
+
+#define simd_reduce_add3(width, one, two, three)                            \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    one += shfl_down(one, s, width);                                        \
+    two += shfl_down(two, s, width);                                        \
+    three += shfl_down(three, s, width);                                    \
+  }
+
+#define simd_reduce_add6(width, one, two, three, four, five, six)           \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    one += shfl_down(one, s, width);                                        \
+    two += shfl_down(two, s, width);                                        \
+    three += shfl_down(three, s, width);                                    \
+    four += shfl_down(four, s, width);                                      \
+    five += shfl_down(five, s, width);                                      \
+    six += shfl_down(six, s, width);                                        \
+  }
+
+#define simd_reduce_arr(trip, width, arr)                                   \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    for (int r=0; r<trip; r++)                                              \
+      arr[r] += shfl_down(arr[r], s, width);                                \
+  }
+
+#if (EVFLAG == 1)
+
+#define local_allocate_store_pair()                                         \
+    __local acctyp red_acc[7][BLOCK_PAIR / SIMD_SIZE];
+#define local_allocate_store_charge()                                       \
+    __local acctyp red_acc[8][BLOCK_PAIR / SIMD_SIZE];
+#define local_allocate_store_bio()                                          \
+    __local acctyp red_acc[8][BLOCK_BIO_PAIR / SIMD_SIZE];
+#define local_allocate_store_ellipse()
+#define local_allocate_store_three()                                        \
+    __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE];
+
+#define store_answers(f, energy, virial, ii, inum, tid,                     \
+                      t_per_atom, offset, eflag, vflag, ans, engv)          \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid,           \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-      e_coul += shfl_xor(e_coul, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
+#else
+
+#define local_allocate_store_pair()
+#define local_allocate_store_charge()
+#define local_allocate_store_bio()
+#define local_allocate_store_ellipse()
+#define local_allocate_store_three()
+
+#define store_answers(f, energy, virial, ii, inum, tid,                     \
+                      t_per_atom, offset, eflag, vflag, ans, engv)          \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) ans[ii]=f;
+
+#define store_answers_q(f, energy, e_coul, virial, ii, inum, tid,           \
+                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) ans[ii]=f;
+
+#endif
+
 #endif
 
diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp
index 42925aaeec..d35919105d 100644
--- a/lib/gpu/lal_base_atomic.cpp
+++ b/lib/gpu/lal_base_atomic.cpp
@@ -21,12 +21,15 @@ namespace LAMMPS_AL {
 extern Device<PRECISION,ACC_PRECISION> global_device;
 
 template <class numtyp, class acctyp>
-BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0)  {
+BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0), _onetype(0) {
   device=&global_device;
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseAtomicT::~BaseAtomic() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -49,7 +56,7 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
                              const int max_nbors, const int maxspecial,
                              const double cell_size, const double gpu_split,
                              FILE *_screen, const void *pair_program,
-                             const char *k_name) {
+                             const char *k_name, const int onetype) {
   screen=_screen;
 
   int gpu_nbor=0;
@@ -64,28 +71,29 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
     _gpu_host=1;
 
   _threads_per_atom=device->threads_per_atom();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
 
   int success=device->init(*ans,false,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
   atom=&device->atom;
 
   _block_size=device->pair_block_size();
-  compile_kernels(*ucl_device,pair_program,k_name);
+  compile_kernels(*ucl_device,pair_program,k_name,onetype);
+
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
 
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
@@ -102,8 +110,8 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
 }
 
 template <class numtyp, class acctyp>
-void BaseAtomicT::estimate_gpu_overhead() {
-  device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
+void BaseAtomicT::estimate_gpu_overhead(const int add_kernels) {
+  device->estimate_gpu_overhead(1+add_kernels,_gpu_overhead,_driver_overhead);
 }
 
 template <class numtyp, class acctyp>
@@ -164,8 +172,8 @@ inline void BaseAtomicT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -177,13 +185,27 @@ inline void BaseAtomicT::build_nbor_list(const int inum, const int host_inum,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 void BaseAtomicT::compute(const int f_ago, const int inum_full,
-                               const int nall, double **host_x, int *host_type,
-                               int *ilist, int *numj, int **firstneigh,
-                               const bool eflag, const bool vflag,
-                               const bool eatom, const bool vatom,
-                               int &host_start, const double cpu_time,
-                               bool &success) {
+                          const int nall, double **host_x, int *host_type,
+                          int *ilist, int *numj, int **firstneigh,
+                          const bool eflag_in, const bool vflag_in,
+                          const bool eatom, const bool vatom,
+                          int &host_start, const double cpu_time,
+                          bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -207,8 +229,8 @@ void BaseAtomicT::compute(const int f_ago, const int inum_full,
   hd_balancer.start_timer();
   atom->add_x_data(host_x,host_type);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -218,14 +240,28 @@ void BaseAtomicT::compute(const int f_ago, const int inum_full,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 int ** BaseAtomicT::compute(const int ago, const int inum_full,
-                                 const int nall, double **host_x, int *host_type,
-                                 double *sublo, double *subhi, tagint *tag,
-                                 int **nspecial, tagint **special, const bool eflag,
-                                 const bool vflag, const bool eatom,
-                                 const bool vatom, int &host_start,
-                                 int **ilist, int **jnum,
-                                 const double cpu_time, bool &success) {
+                            const int nall, double **host_x, int *host_type,
+                            double *sublo, double *subhi, tagint *tag,
+                            int **nspecial, tagint **special,
+                            const bool eflag_in, const bool vflag_in,
+                            const bool eatom, const bool vatom,
+                            int &host_start, int **ilist, int **jnum,
+                            const double cpu_time, bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -254,8 +290,8 @@ int ** BaseAtomicT::compute(const int ago, const int inum_full,
   *ilist=nbor->host_ilist.begin();
   *jnum=nbor->host_acc.begin();
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -270,19 +306,46 @@ double BaseAtomicT::host_memory_usage_atomic() const {
 
 template <class numtyp, class acctyp>
 void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str,
-                                  const char *kname) {
-  if (_compiled)
+                                  const char *kname, const int onetype) {
+  if (_compiled && _onetype==onetype)
     return;
+  _onetype=onetype;
 
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseAtomic<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_atomic.h b/lib/gpu/lal_base_atomic.h
index c97f42c50e..701675390f 100644
--- a/lib/gpu/lal_base_atomic.h
+++ b/lib/gpu/lal_base_atomic.h
@@ -53,10 +53,11 @@ class BaseAtomic {
   int init_atomic(const int nlocal, const int nall, const int max_nbors,
                   const int maxspecial, const double cell_size,
                   const double gpu_split, FILE *screen,
-                  const void *pair_program, const char *k_name);
+                  const void *pair_program, const char *k_name,
+                  const int onetype=0);
 
   /// Estimate the overhead for GPU context changes and CPU driver
-  void estimate_gpu_overhead();
+  void estimate_gpu_overhead(const int add_kernels=0);
 
   /// Check if there is enough storage for atom arrays and realloc if not
   /** \param success set to false if insufficient memory **/
@@ -100,7 +101,7 @@ class BaseAtomic {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -179,23 +180,31 @@ class BaseAtomic {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
 
  protected:
   bool _compiled;
-  int _block_size, _threads_per_atom;
+  int _block_size, _threads_per_atom, _onetype;
   double _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
   UCL_D_Vec<int> *_nbor_data;
 
-  void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
+  void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k,
+                       const int onetype);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp
index d5a6e06222..b0d08e4df7 100644
--- a/lib/gpu/lal_base_charge.cpp
+++ b/lib/gpu/lal_base_charge.cpp
@@ -27,6 +27,9 @@ BaseChargeT::BaseCharge() : _compiled(false), _max_bytes(0) {
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseChargeT::~BaseCharge() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -64,21 +71,11 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
     _gpu_host=1;
 
   _threads_per_atom=device->threads_per_charge();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
 
   int success=device->init(*ans,true,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
@@ -88,6 +85,17 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
   _block_bio_size=device->block_bio_pair();
   compile_kernels(*ucl_device,pair_program,k_name);
 
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
+
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
 
@@ -104,8 +112,8 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
 }
 
 template <class numtyp, class acctyp>
-void BaseChargeT::estimate_gpu_overhead() {
-  device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
+void BaseChargeT::estimate_gpu_overhead(const int add_kernels) {
+  device->estimate_gpu_overhead(1+add_kernels,_gpu_overhead,_driver_overhead);
 }
 
 template <class numtyp, class acctyp>
@@ -166,8 +174,8 @@ inline void BaseChargeT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -179,14 +187,28 @@ inline void BaseChargeT::build_nbor_list(const int inum, const int host_inum,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 void BaseChargeT::compute(const int f_ago, const int inum_full,
-                               const int nall, double **host_x, int *host_type,
-                               int *ilist, int *numj, int **firstneigh,
-                               const bool eflag, const bool vflag,
-                               const bool eatom, const bool vatom,
-                               int &host_start, const double cpu_time,
-                               bool &success, double *host_q,
-                               const int nlocal, double *boxlo, double *prd) {
+                          const int nall, double **host_x, int *host_type,
+                          int *ilist, int *numj, int **firstneigh,
+                          const bool eflag_in, const bool vflag_in,
+                          const bool eatom, const bool vatom,
+                          int &host_start, const double cpu_time,
+                          bool &success, double *host_q,
+                          const int nlocal, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -215,8 +237,8 @@ void BaseChargeT::compute(const int f_ago, const int inum_full,
   device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -226,15 +248,29 @@ void BaseChargeT::compute(const int f_ago, const int inum_full,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 int** BaseChargeT::compute(const int ago, const int inum_full,
-                                const int nall, double **host_x, int *host_type,
-                                double *sublo, double *subhi, tagint *tag,
-                                int **nspecial, tagint **special, const bool eflag,
-                                const bool vflag, const bool eatom,
-                                const bool vatom, int &host_start,
-                                int **ilist, int **jnum,
-                                const double cpu_time, bool &success,
-                                double *host_q, double *boxlo, double *prd) {
+                           const int nall, double **host_x, int *host_type,
+                           double *sublo, double *subhi, tagint *tag,
+                           int **nspecial, tagint **special,
+                           const bool eflag_in, const bool vflag_in,
+                           const bool eatom, const bool vatom, int &host_start,
+                           int **ilist, int **jnum,
+                           const double cpu_time, bool &success,
+                           double *host_q, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -269,8 +305,8 @@ int** BaseChargeT::compute(const int ago, const int inum_full,
   device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -292,13 +328,37 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str,
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
   q_tex.get_texture(*pair_program,"q_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseCharge<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_charge.h b/lib/gpu/lal_base_charge.h
index b6d3e9e3f8..6b8761092a 100644
--- a/lib/gpu/lal_base_charge.h
+++ b/lib/gpu/lal_base_charge.h
@@ -57,7 +57,7 @@ class BaseCharge {
                   const void *pair_program, const char *k_name);
 
   /// Estimate the overhead for GPU context changes and CPU driver
-  void estimate_gpu_overhead();
+  void estimate_gpu_overhead(const int add_kernels=0);
 
   /// Check if there is enough storage for atom arrays and realloc if not
   /** \param success set to false if insufficient memory **/
@@ -103,7 +103,7 @@ class BaseCharge {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -177,9 +177,15 @@ class BaseCharge {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -194,7 +200,7 @@ class BaseCharge {
 
   void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp
index 57773a3b80..9781065b13 100644
--- a/lib/gpu/lal_base_dipole.cpp
+++ b/lib/gpu/lal_base_dipole.cpp
@@ -27,6 +27,9 @@ BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) {
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseDipoleT::~BaseDipole() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -65,30 +72,30 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall,
     _gpu_host=1;
 
   _threads_per_atom=device->threads_per_charge();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
 
   int success=device->init(*ans,true,true,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
   atom=&device->atom;
 
   _block_size=device->pair_block_size();
-  _block_bio_size=device->block_bio_pair();
   compile_kernels(*ucl_device,pair_program,k_name);
 
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
+
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
 
@@ -168,8 +175,8 @@ inline void BaseDipoleT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -183,12 +190,26 @@ template <class numtyp, class acctyp>
 void BaseDipoleT::compute(const int f_ago, const int inum_full,
                           const int nall, double **host_x, int *host_type,
                           int *ilist, int *numj, int **firstneigh,
-                          const bool eflag, const bool vflag,
+                          const bool eflag_in, const bool vflag_in,
                           const bool eatom, const bool vatom,
                           int &host_start, const double cpu_time,
                           bool &success, double *host_q, double **host_mu,
                           const int nlocal, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -219,8 +240,8 @@ void BaseDipoleT::compute(const int f_ago, const int inum_full,
   device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -232,14 +253,28 @@ template <class numtyp, class acctyp>
 int** BaseDipoleT::compute(const int ago, const int inum_full,
                            const int nall, double **host_x, int *host_type,
                            double *sublo, double *subhi, tagint *tag,
-                           int **nspecial, tagint **special, const bool eflag,
-                           const bool vflag, const bool eatom,
-                           const bool vatom, int &host_start,
-                           int **ilist, int **jnum,
+                           int **nspecial, tagint **special,
+                           const bool eflag_in, const bool vflag_in,
+                           const bool eatom, const bool vatom,
+                           int &host_start, int **ilist, int **jnum,
                            const double cpu_time, bool &success,
                            double *host_q, double **host_mu,
                            double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -277,8 +312,8 @@ int** BaseDipoleT::compute(const int ago, const int inum_full,
   device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -300,14 +335,38 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str,
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
   q_tex.get_texture(*pair_program,"q_tex");
   mu_tex.get_texture(*pair_program,"mu_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseDipole<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_dipole.h b/lib/gpu/lal_base_dipole.h
index 856b69b56b..f7cefd9066 100644
--- a/lib/gpu/lal_base_dipole.h
+++ b/lib/gpu/lal_base_dipole.h
@@ -102,7 +102,7 @@ class BaseDipole {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -176,9 +176,16 @@ class BaseDipole {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -187,14 +194,14 @@ class BaseDipole {
 
  protected:
   bool _compiled;
-  int _block_size, _block_bio_size, _threads_per_atom;
+  int _block_size, _threads_per_atom;
   double  _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
   UCL_D_Vec<int> *_nbor_data;
 
   void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp
index e4fd80fcc3..4b6a964bfb 100644
--- a/lib/gpu/lal_base_dpd.cpp
+++ b/lib/gpu/lal_base_dpd.cpp
@@ -27,6 +27,9 @@ BaseDPDT::BaseDPD() : _compiled(false), _max_bytes(0) {
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseDPDT::~BaseDPD() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -47,9 +54,9 @@ int BaseDPDT::bytes_per_atom_atomic(const int max_nbors) const {
 template <class numtyp, class acctyp>
 int BaseDPDT::init_atomic(const int nlocal, const int nall,
                           const int max_nbors, const int maxspecial,
-                          const double cell_size,
-                          const double gpu_split, FILE *_screen,
-                          const void *pair_program, const char *k_name) {
+                          const double cell_size, const double gpu_split,
+                          FILE *_screen, const void *pair_program,
+                          const char *k_name, const int onetype) {
   screen=_screen;
 
   int gpu_nbor=0;
@@ -63,31 +70,30 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
   if (host_nlocal>0)
     _gpu_host=1;
 
-  _threads_per_atom=device->threads_per_charge();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
+  _threads_per_atom=device->threads_per_atom();
 
   int success=device->init(*ans,false,false,nlocal,nall,maxspecial,true);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
   atom=&device->atom;
 
   _block_size=device->pair_block_size();
-  _block_bio_size=device->block_bio_pair();
-  compile_kernels(*ucl_device,pair_program,k_name);
+  compile_kernels(*ucl_device,pair_program,k_name,onetype);
+
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
 
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
@@ -167,8 +173,8 @@ inline void BaseDPDT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -179,16 +185,30 @@ inline void BaseDPDT::build_nbor_list(const int inum, const int host_inum,
 // Copy nbor list from host if necessary and then calculate forces, virials,..
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BaseDPDT::compute(const int f_ago, const int inum_full,
-                       const int nall, double **host_x, int *host_type,
-                       int *ilist, int *numj, int **firstneigh,
-                       const bool eflag, const bool vflag,
-                       const bool eatom, const bool vatom,
-                       int &host_start, const double cpu_time,
-                       bool &success, tagint *tag, double **host_v,
-                       const double dtinvsqrt, const int seed, const int timestep,
+void BaseDPDT::compute(const int f_ago, const int inum_full, const int nall,
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag_in,
+                       const bool vflag_in, const bool eatom,
+                       const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, tagint *tag,
+                       double **host_v, const double dtinvsqrt,
+                       const int seed, const int timestep,
                        const int nlocal, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -218,8 +238,8 @@ void BaseDPDT::compute(const int f_ago, const int inum_full,
   _seed = seed;
   _timestep = timestep;
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -231,8 +251,8 @@ template <class numtyp, class acctyp>
 int** BaseDPDT::compute(const int ago, const int inum_full,
                         const int nall, double **host_x, int *host_type,
                         double *sublo, double *subhi, tagint *tag,
-                        int **nspecial, tagint **special, const bool eflag,
-                        const bool vflag, const bool eatom,
+                        int **nspecial, tagint **special, const bool eflag_in,
+                        const bool vflag_in, const bool eatom,
                         const bool vatom, int &host_start,
                         int **ilist, int **jnum,
                         const double cpu_time, bool &success,
@@ -240,6 +260,20 @@ int** BaseDPDT::compute(const int ago, const int inum_full,
                         const int seed, const int timestep,
                         double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -275,8 +309,8 @@ int** BaseDPDT::compute(const int ago, const int inum_full,
   _seed = seed;
   _timestep = timestep;
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -291,20 +325,48 @@ double BaseDPDT::host_memory_usage_atomic() const {
 
 template <class numtyp, class acctyp>
 void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str,
-                                  const char *kname) {
-  if (_compiled)
+                               const char *kname, const int onetype) {
+  if (_compiled && _onetype==onetype)
     return;
 
+  _onetype=onetype;
+
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
   vel_tex.get_texture(*pair_program,"vel_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseDPD<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_dpd.h b/lib/gpu/lal_base_dpd.h
index 5d1573c1a9..9eb56993af 100644
--- a/lib/gpu/lal_base_dpd.h
+++ b/lib/gpu/lal_base_dpd.h
@@ -52,7 +52,8 @@ class BaseDPD {
   int init_atomic(const int nlocal, const int nall, const int max_nbors,
                   const int maxspecial, const double cell_size,
                   const double gpu_split, FILE *screen,
-                  const void *pair_program, const char *k_name);
+                  const void *pair_program, const char *k_name,
+                  const int onetype=0);
 
   /// Estimate the overhead for GPU context changes and CPU driver
   void estimate_gpu_overhead();
@@ -101,7 +102,7 @@ class BaseDPD {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -177,9 +178,16 @@ class BaseDPD {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -191,13 +199,14 @@ class BaseDPD {
 
  protected:
   bool _compiled;
-  int _block_size, _block_bio_size, _threads_per_atom;
+  int _block_size, _threads_per_atom, _onetype;
   double  _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
   UCL_D_Vec<int> *_nbor_data;
 
-  void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  void compile_kernels(UCL_Device &dev, const void *pair_string,
+                       const char *k, const int onetype);
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp
index 524705ed41..98411a8033 100644
--- a/lib/gpu/lal_base_ellipsoid.cpp
+++ b/lib/gpu/lal_base_ellipsoid.cpp
@@ -29,7 +29,8 @@ const char *ellipsoid_nbor=0;
 extern Device<PRECISION,ACC_PRECISION> global_device;
 
 template <class numtyp, class acctyp>
-BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) {
+BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0),
+                                  host_olist_size(0) {
   device=&global_device;
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
@@ -37,6 +38,10 @@ BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) {
   ellipsoid_program=nullptr;
   lj_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  ellipsoid_program_noev=nullptr;
+  lj_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -53,6 +58,14 @@ BaseEllipsoidT::~BaseEllipsoid() {
   if (nbor_program) delete nbor_program;
   if (ellipsoid_program) delete ellipsoid_program;
   if (lj_program) delete lj_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_ellipsoid_noev.clear();
+  k_ellipsoid_sphere_noev.clear();
+  k_sphere_ellipsoid_noev.clear();
+  k_lj_fast.clear();
+  if (ellipsoid_program_noev) delete ellipsoid_program_noev;
+  if (lj_program_noev) delete lj_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -89,11 +102,6 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,true,1);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
@@ -102,6 +110,11 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
   _block_size=device->block_ellipse();
   compile_kernels(*ucl_device,ellipsoid_program,lj_program,k_name,ellip_sphere);
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,true,1);
+  if (success!=0)
+    return success;
+
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
 
@@ -133,12 +146,11 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
   if (_multiple_forms && gpu_nbor!=0)
     return -9;
 
-  if (_multiple_forms)
+  if (_multiple_forms) {
     ans->force.zero();
-
-  // Memory for ilist ordered by particle type
-  if (host_olist.alloc(nbor->max_atoms(),*ucl_device)!=UCL_SUCCESS)
-    return -3;
+    host_olist_size = nbor->max_atoms();
+    host_olist = new int[nbor->max_atoms()];
+  }
 
   _max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes();
 
@@ -160,7 +172,10 @@ template <class numtyp, class acctyp>
 void BaseEllipsoidT::clear_base() {
   // Output any timing information
   output_times();
-  host_olist.clear();
+  if (host_olist_size) {
+    host_olist_size = 0;
+    delete []host_olist;
+  }
 
   time_nbor1.clear();
   time_ellipsoid.clear();
@@ -206,10 +221,14 @@ void BaseEllipsoidT::output_times() {
   MPI_Reduce(&_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,
              device->replica());
   double max_mb=mpi_max_bytes/(1024*1024);
-  double t_time=times[0]+times[1]+times[2]+times[3]+times[4]+times[5];
+
+  #ifdef USE_OPENCL
+  // Workaround for timing issue on Intel OpenCL
+  if (times[3] > 80e6) times[3]=0.0;
+  #endif
 
   if (device->replica_me()==0)
-    if (screen && times[5]>0.0) {
+    if (screen && times[7]>0.0) {
       int replica_size=device->replica_size();
 
       fprintf(screen,"\n\n-------------------------------------");
@@ -218,9 +237,8 @@ void BaseEllipsoidT::output_times() {
       fprintf(screen,"\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
 
-      if (device->procs_per_gpu()==1 && t_time>0) {
+      if (device->procs_per_gpu()==1 && times[3]>0) {
         fprintf(screen,"Data Transfer:   %.4f s.\n",times[0]/replica_size);
-        fprintf(screen,"Data Cast/Pack:  %.4f s.\n",times[5]/replica_size);
         fprintf(screen,"Neighbor copy:   %.4f s.\n",times[1]/replica_size);
         if (nbor->gpu_nbor()>0)
           fprintf(screen,"Neighbor build:  %.4f s.\n",times[2]/replica_size);
@@ -229,13 +247,15 @@ void BaseEllipsoidT::output_times() {
         fprintf(screen,"Force calc:      %.4f s.\n",times[3]/replica_size);
         fprintf(screen,"LJ calc:         %.4f s.\n",times[4]/replica_size);
       }
-      if (nbor->gpu_nbor()==2)
-        fprintf(screen,"Neighbor (CPU):  %.4f s.\n",times[9]/replica_size);
       if (times[6]>0)
         fprintf(screen,"Device Overhead: %.4f s.\n",times[6]/replica_size);
       fprintf(screen,"Average split:   %.4f.\n",avg_split);
-      fprintf(screen,"Threads / atom:  %d.\n",_threads_per_atom);
+      fprintf(screen,"Lanes / atom:    %d.\n",_threads_per_atom);
+      fprintf(screen,"Vector width:    %d.\n", device->simd_size());
       fprintf(screen,"Max Mem / Proc:  %.2f MB.\n",max_mb);
+      if (nbor->gpu_nbor()==2)
+        fprintf(screen,"CPU Neighbor:    %.4f s.\n",times[9]/replica_size);
+      fprintf(screen,"CPU Cast/Pack:   %.4f s.\n",times[5]/replica_size);
       fprintf(screen,"CPU Driver_Time: %.4f s.\n",times[7]/replica_size);
       fprintf(screen,"CPU Idle_Time:   %.4f s.\n",times[8]/replica_size);
       fprintf(screen,"-------------------------------------");
@@ -256,11 +276,13 @@ void BaseEllipsoidT::pack_nbors(const int GX, const int BX, const int start,
   if (shared_types) {
     k_nbor_fast.set_size(GX,BX);
     k_nbor_fast.run(&atom->x, &cut_form, &nbor->dev_nbor, &stride, &start,
-                    &inum, &nbor->dev_packed, &form_low, &form_high);
+                    &inum, &nbor->dev_packed, &form_low, &form_high,
+                    &_threads_per_atom);
   } else {
     k_nbor.set_size(GX,BX);
     k_nbor.run(&atom->x, &cut_form, &ntypes, &nbor->dev_nbor, &stride,
-               &start, &inum, &nbor->dev_packed, &form_low, &form_high);
+               &start, &inum, &nbor->dev_packed, &form_low, &form_high,
+               &_threads_per_atom);
   }
 }
 
@@ -298,7 +320,7 @@ void BaseEllipsoidT::reset_nbors(const int nall, const int inum,
         p++;
       }
     }
-    nbor->get_host(inum,host_olist.begin(),numj,firstneigh,block_size());
+    nbor->get_host(inum,host_olist,numj,firstneigh,block_size());
     nbor->copy_unpacked(inum,mn);
     return;
   }
@@ -330,8 +352,8 @@ inline void BaseEllipsoidT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
   nbor->copy_unpacked(inum,mn);
   _last_ellipse=inum;
   _max_last_ellipse=inum;
@@ -348,11 +370,18 @@ template <class numtyp, class acctyp>
 int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
                              const int nall, double **host_x, int *host_type,
                              int *ilist, int *numj, int **firstneigh,
-                             const bool eflag, const bool vflag,
+                             const bool eflag_in, const bool vflag_in,
                              const bool eatom, const bool vatom,
                              int &host_start, const double cpu_time,
                              bool &success, double **host_quat) {
   acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     zero_timers();
@@ -373,7 +402,7 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
   }
   int *list;
   if (_multiple_forms)
-    list=host_olist.begin();
+    list=host_olist;
   else
     list=ilist;
 
@@ -384,7 +413,7 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
   atom->add_quat_data();
 
   loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,list);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,list,inum);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
   return list;
@@ -394,15 +423,23 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
 // Reneighbor on GPU if necessary and then compute forces, virials, energies
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-int** BaseEllipsoidT::compute(const int ago, const int inum_full, const int nall,
-                              double **host_x, int *host_type, double *sublo,
-                              double *subhi, tagint *tag, int **nspecial,
-                              tagint **special, const bool eflag, const bool vflag,
+int** BaseEllipsoidT::compute(const int ago, const int inum_full,
+                              const int nall, double **host_x, int *host_type,
+                              double *sublo, double *subhi, tagint *tag,
+                              int **nspecial, tagint **special,
+                              const bool eflag_in, const bool vflag_in,
                               const bool eatom, const bool vatom,
                               int &host_start, int **ilist, int **jnum,
                               const double cpu_time, bool &success,
                               double **host_quat) {
   acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     zero_timers();
@@ -435,7 +472,7 @@ int** BaseEllipsoidT::compute(const int ago, const int inum_full, const int nall
   *jnum=nbor->host_acc.begin();
 
   loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,inum);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -462,25 +499,26 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev,
   std::string s_lj=kns+"_lj";
   std::string s_lj_fast=kns+"_lj_fast";
 
-  std::string flags=device->compile_string();
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
 
   if (nbor_program) delete nbor_program;
   nbor_program=new UCL_Program(dev);
-  nbor_program->load_string(ellipsoid_nbor,flags.c_str());
+  nbor_program->load_string(ellipsoid_nbor,oclstring.c_str(),nullptr,screen);
   k_nbor_fast.set_function(*nbor_program,"kernel_nbor_fast");
   k_nbor.set_function(*nbor_program,"kernel_nbor");
   neigh_tex.get_texture(*nbor_program,"pos_tex");
 
   if (ellipsoid_program) delete ellipsoid_program;
   ellipsoid_program=new UCL_Program(dev);
-  ellipsoid_program->load_string(ellipsoid_string,flags.c_str());
+  ellipsoid_program->load_string(ellipsoid_string,oclstring.c_str(),
+                                 nullptr,screen);
   k_ellipsoid.set_function(*ellipsoid_program,kname);
   pos_tex.get_texture(*ellipsoid_program,"pos_tex");
   quat_tex.get_texture(*ellipsoid_program,"quat_tex");
 
   if (lj_program) delete lj_program;
   lj_program=new UCL_Program(dev);
-  lj_program->load_string(lj_string,flags.c_str());
+  lj_program->load_string(lj_string,oclstring.c_str(),nullptr,screen);
   k_sphere_ellipsoid.set_function(*lj_program,s_sphere_ellipsoid.c_str());
   k_lj_fast.set_function(*lj_program,s_lj_fast.c_str());
   k_lj.set_function(*lj_program,s_lj.c_str());
@@ -489,7 +527,52 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev,
   lj_pos_tex.get_texture(*lj_program,"pos_tex");
   lj_quat_tex.get_texture(*lj_program,"quat_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (ellipsoid_program_noev) delete ellipsoid_program_noev;
+  ellipsoid_program_noev=new UCL_Program(dev);
+  ellipsoid_program_noev->load_string(ellipsoid_string,oclstring.c_str(),
+                                      nullptr,screen);
+  k_ellipsoid_noev.set_function(*ellipsoid_program_noev,kname);
+
+  if (lj_program_noev) delete lj_program_noev;
+  lj_program_noev=new UCL_Program(dev);
+  lj_program_noev->load_string(lj_string,oclstring.c_str(),nullptr,screen);
+  k_sphere_ellipsoid_noev.set_function(*lj_program_noev,
+                                       s_sphere_ellipsoid.c_str());
+  k_lj_fast_noev.set_function(*lj_program_noev,s_lj_fast.c_str());
+  if (e_s)
+    k_ellipsoid_sphere_noev.set_function(*lj_program_noev,
+                                         s_ellipsoid_sphere.c_str());
+  #else
+  k_elps_sel = &k_ellipsoid;
+  k_elps_sphere_sel = &k_ellipsoid_sphere;
+  k_sphere_elps_sel = &k_sphere_ellipsoid;
+  k_lj_sel = &k_lj_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_lj_fast.max_subgroup_size(_block_size);
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_sphere_ellipsoid.max_subgroup_size(_block_size));
+    if (e_s)
+      mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_sphere.max_subgroup_size(_block_size));
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_lj_fast_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_sphere_ellipsoid_noev.max_subgroup_size(_block_size));
+    if (e_s)
+      mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_sphere_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseEllipsoid<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_ellipsoid.h b/lib/gpu/lal_base_ellipsoid.h
index dc1e624a2f..f30a0062d2 100644
--- a/lib/gpu/lal_base_ellipsoid.h
+++ b/lib/gpu/lal_base_ellipsoid.h
@@ -88,10 +88,10 @@ class BaseEllipsoid {
     ans->resize(nlocal, success);
     if (_multiple_forms) ans->force.zero();
 
-    if (olist_size>static_cast<int>(host_olist.numel())) {
-      host_olist.clear();
-      int new_size=static_cast<int>(static_cast<double>(olist_size)*1.10);
-      success=success && (host_olist.alloc(new_size,*ucl_device)==UCL_SUCCESS);
+    if (olist_size>host_olist_size) {
+      if (host_olist_size) delete []host_olist;
+      host_olist_size=static_cast<int>(static_cast<double>(olist_size)*1.10);
+      host_olist = new int[host_olist_size];
     }
 
     nbor->resize(nlocal,host_inum,max_nbors,success);
@@ -116,7 +116,7 @@ class BaseEllipsoid {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_nbor1.add_to_total();
       time_ellipsoid.add_to_total();
       if (_multiple_forms) {
@@ -223,14 +223,40 @@ class BaseEllipsoid {
   /// Neighbor data
   Neighbor *nbor;
   /// ilist with particles sorted by type
-  UCL_H_Vec<int> host_olist;
+  int *host_olist;
+  int host_olist_size;
 
   // ------------------------- DEVICE KERNELS -------------------------
   UCL_Program *nbor_program, *ellipsoid_program, *lj_program;
+  UCL_Program *ellipsoid_program_noev, *lj_program_noev;
   UCL_Kernel k_nbor_fast, k_nbor;
   UCL_Kernel k_ellipsoid, k_ellipsoid_sphere, k_sphere_ellipsoid;
   UCL_Kernel k_lj_fast, k_lj;
+  UCL_Kernel k_ellipsoid_noev, k_ellipsoid_sphere_noev;
+  UCL_Kernel k_sphere_ellipsoid_noev, k_lj_fast_noev;
+  UCL_Kernel *k_elps_sel, *k_elps_sphere_sel, *k_sphere_elps_sel, *k_lj_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (_multiple_forms == false) {
+      if (eflag || vflag) k_elps_sel = &k_ellipsoid;
+      else k_elps_sel = &k_ellipsoid_noev;
+    } else {
+      if (eflag || vflag) {
+        k_elps_sel = &k_ellipsoid;
+        k_elps_sphere_sel = &k_ellipsoid_sphere;
+        k_sphere_elps_sel = &k_sphere_ellipsoid;
+        k_lj_sel = &k_lj_fast;
+      } else {
+        k_elps_sel = &k_ellipsoid_noev;
+        k_elps_sphere_sel = &k_ellipsoid_sphere_noev;
+        k_sphere_elps_sel = &k_sphere_ellipsoid_noev;
+        k_lj_sel = &k_lj_fast_noev;
+      }
+    }
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex, quat_tex, lj_pos_tex, lj_quat_tex, neigh_tex;
@@ -240,7 +266,6 @@ class BaseEllipsoid {
   int _block_size, _threads_per_atom;
   double  _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
-  UCL_D_Vec<int> *_nbor_data;
 
   // True if we want to use fast GB-sphere or sphere-sphere calculations
   bool _multiple_forms;
@@ -250,7 +275,7 @@ class BaseEllipsoid {
   void compile_kernels(UCL_Device &dev, const void *ellipsoid_string,
                        const void *lj_string, const char *kname,const bool e_s);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp
index cfc138aea2..660385eb56 100644
--- a/lib/gpu/lal_base_three.cpp
+++ b/lib/gpu/lal_base_three.cpp
@@ -20,7 +20,7 @@ namespace LAMMPS_AL {
 extern Device<PRECISION,ACC_PRECISION> global_device;
 
 template <class numtyp, class acctyp>
-BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) {
+BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0), _onetype(-1) {
   device=&global_device;
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
@@ -29,6 +29,9 @@ BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) {
   #endif
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -44,12 +47,18 @@ BaseThreeT::~BaseThree() {
   k_pair.clear();
   k_short_nbor.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_three_center_noev.clear();
+  k_three_end_noev.clear();
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
 int BaseThreeT::bytes_per_atom_atomic(const int max_nbors) const {
   int b=device->atom.bytes_per_atom()+ans->bytes_per_atom()+
-         nbor->bytes_per_atom(max_nbors);
+    nbor->bytes_per_atom(max_nbors);
   #ifdef THREE_CONCURRENT
   b+=ans2->bytes_per_atom();
   #endif
@@ -62,7 +71,9 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
                            const double cell_size, const double gpu_split,
                            FILE *_screen, const void *pair_program,
                            const char *two, const char *three_center,
-                           const char *three_end, const char *short_nbor) {
+                           const char *three_end, const char *short_nbor,
+                           const int onetype, const int onetype3,
+                           const int spq, const int tpa_override) {
   screen=_screen;
 
   int gpu_nbor=0;
@@ -77,24 +88,16 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
   if (host_nlocal>0)
     _gpu_host=1;
 
-  _threads_per_atom=device->threads_per_atom();
-  if (_threads_per_atom>1 && gpu_nbor==0) { // neigh no and tpa > 1
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else  // neigh yes or tpa == 1
-    _nbor_data=&(nbor->dev_nbor);
-  if (_threads_per_atom*_threads_per_atom>device->warp_size())
-    return -10;
+  // Allow forcing threads per atom to 1 for tersoff due to subg sync issue
+  if (tpa_override)
+    _threads_per_atom=tpa_override;
+  else
+    _threads_per_atom=device->threads_per_three();
 
   int success=device->init(*ans,false,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
@@ -110,7 +113,19 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
 
   _block_pair=device->pair_block_size();
   _block_size=device->block_ellipse();
-  compile_kernels(*ucl_device,pair_program,two,three_center,three_end,short_nbor);
+  compile_kernels(*ucl_device,pair_program,two,three_center,three_end,
+                  short_nbor,onetype,onetype3,spq);
+
+  while (_threads_per_atom*_threads_per_atom>device->simd_size())
+    _threads_per_atom = _threads_per_atom / 2;
+
+  if (_threads_per_atom*_threads_per_atom>device->simd_size())
+    return -10;
+
+  success = device->init_nbor(nbor,nall,host_nlocal,nall,maxspecial,
+                              _gpu_host,max_nbors,cell_size,true,1,true);
+  if (success!=0)
+    return success;
 
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
@@ -121,22 +136,21 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
 
   pos_tex.bind_float(atom->x,4);
 
+  int ef_nall=nall;
+  if (ef_nall==0)
+    ef_nall=2000;
+
   _max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   #ifdef THREE_CONCURRENT
   _max_an_bytes+=ans2->gpu_bytes();
   #endif
 
-  int ef_nall=nall;
-  if (ef_nall==0)
-    ef_nall=2000;
-  dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE);
-
   return 0;
 }
 
 template <class numtyp, class acctyp>
-void BaseThreeT::estimate_gpu_overhead() {
-  device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
+void BaseThreeT::estimate_gpu_overhead(const int add_kernels) {
+  device->estimate_gpu_overhead(4+add_kernels,_gpu_overhead,_driver_overhead);
 }
 
 template <class numtyp, class acctyp>
@@ -152,7 +166,6 @@ void BaseThreeT::clear_atomic() {
   time_pair.clear();
   hd_balancer.clear();
 
-  dev_short_nbor.clear();
   nbor->clear();
   ans->clear();
   #ifdef THREE_CONCURRENT
@@ -186,6 +199,7 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist,
 
   // now the requirement is removed, allowing to work within pair hybrid
   nbor->get_host(nlist,ilist,numj,firstneigh,block_size());
+  nbor->copy_unpacked(nlist,mn);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   #ifdef THREE_CONCURRENT
@@ -201,24 +215,32 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist,
 // Build neighbor list on device
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum,
-                                       const int nall, double **host_x,
-                                       int *host_type, double *sublo,
-                                       double *subhi, tagint *tag,
-                                       int **nspecial, tagint **special,
-                                       bool &success) {
+inline void BaseThreeT::build_nbor_list(const int inum, const int host_inum,
+                                        const int nall, double **host_x,
+                                        int *host_type, double *sublo,
+                                        double *subhi, tagint *tag,
+                                        int **nspecial, tagint **special,
+                                        bool &success) {
   success=true;
   resize_atom(inum,nall,success);
   resize_local(nall,host_inum,nbor->max_nbors(),success);
   if (!success)
-    return 0;
+    return;
   atom->cast_copy_x(host_x,host_type);
 
   _nall = nall;
 
+  // Increase the effective sub-domain size for neighbors of ghosts
+  // This is still inefficient because we are calculating neighbors for more
+  // ghosts than necessary due to increased ghost cutoff
+  const double ncut=nbor->cutoff()*2.0;
+  for (int i=0; i<3; i++) sublo[i]-=ncut;
+  for (int i=0; i<3; i++) subhi[i]+=ncut;
+
   int mn;
-  nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
+  nbor->copy_unpacked(nall,mn);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   #ifdef THREE_CONCURRENT
@@ -226,7 +248,6 @@ inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum,
   #endif
   if (bytes>_max_an_bytes)
     _max_an_bytes=bytes;
-  return mn;
 }
 
 // ---------------------------------------------------------------------------
@@ -236,10 +257,24 @@ template <class numtyp, class acctyp>
 void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
                          const int nlist, double **host_x, int *host_type,
                          int *ilist, int *numj, int **firstneigh,
-                         const bool eflag, const bool vflag, const bool eatom,
-                         const bool vatom, int &host_start,
+                         const bool eflag_in, const bool vflag_in,
+                         const bool eatom, const bool vatom, int &host_start,
                          const double cpu_time, bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -260,19 +295,12 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
     reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success);
     if (!success)
       return;
-    _max_nbors = nbor->max_nbor_loop(nlist,numj,ilist);
   }
 
   atom->cast_x_data(host_x,host_type);
   hd_balancer.start_timer();
   atom->add_x_data(host_x,host_type);
 
-  // re-allocate dev_short_nbor if necessary
-  if (nall*(2+_max_nbors) > dev_short_nbor.cols()) {
-    int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    dev_short_nbor.resize((2+_max_nbors)*_nmax);
-  }
-
   // _ainum to be used in loop() for short neighbor list build
   _ainum = nlist;
 
@@ -282,11 +310,11 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
   #ifdef THREE_CONCURRENT
   ucl_device->sync();
   #endif
-  loop(eflag,vflag,evatom);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag,evatom,success);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   #ifdef THREE_CONCURRENT
-  ans2->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  ans2->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans2);
   #endif
   hd_balancer.stop_timer();
@@ -296,15 +324,29 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
 // Reneighbor on GPU if necessary and then compute forces, virials, energies
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-int ** BaseThreeT::compute(const int ago, const int inum_full,
-                                 const int nall, double **host_x, int *host_type,
-                                 double *sublo, double *subhi, tagint *tag,
-                                 int **nspecial, tagint **special, const bool eflag,
-                                 const bool vflag, const bool eatom,
-                                 const bool vatom, int &host_start,
-                                 int **ilist, int **jnum,
-                                 const double cpu_time, bool &success) {
+int ** BaseThreeT::compute(const int ago, const int inum_full, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
+                           tagint **special, const bool eflag_in,
+                           const bool vflag_in, const bool eatom,
+                           const bool vatom, int &host_start,
+                           int **ilist, int **jnum,
+                           const double cpu_time, bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -323,7 +365,7 @@ int ** BaseThreeT::compute(const int ago, const int inum_full,
 
   // Build neighbor list on GPU if necessary
   if (ago==0) {
-    _max_nbors = build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
+    build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
                     sublo, subhi, tag, nspecial, special, success);
     if (!success)
       return nullptr;
@@ -336,12 +378,6 @@ int ** BaseThreeT::compute(const int ago, const int inum_full,
   *ilist=nbor->host_ilist.begin();
   *jnum=nbor->host_acc.begin();
 
-  // re-allocate dev_short_nbor if necessary
-  if (nall*(2+_max_nbors) > dev_short_nbor.cols()) {
-    int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    dev_short_nbor.resize((2+_max_nbors)*_nmax);
-  }
-
   // _ainum to be used in loop() for short neighbor list build
   _ainum = nall;
 
@@ -351,11 +387,11 @@ int ** BaseThreeT::compute(const int ago, const int inum_full,
   #ifdef THREE_CONCURRENT
   ucl_device->sync();
   #endif
-  loop(eflag,vflag,evatom);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag,evatom,success);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   #ifdef THREE_CONCURRENT
-  ans2->copy_answers(eflag,vflag,eatom,vatom);
+  ans2->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans2);
   #endif
   hd_balancer.stop_timer();
@@ -372,14 +408,24 @@ double BaseThreeT::host_memory_usage_atomic() const {
 template <class numtyp, class acctyp>
 void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str,
                                  const char *two, const char *three_center,
-                                 const char *three_end, const char* short_nbor) {
-  if (_compiled)
+                                 const char *three_end, const char* short_nbor,
+                                 const int onetype, const int onetype3,
+                                 const int spq) {
+  if (_compiled && _onetype==onetype && _onetype3==onetype3 && _spq==spq)
     return;
 
+  _onetype=onetype;
+  _onetype3=onetype3;
+  _spq=spq;
+
   std::string vatom_name=std::string(three_end)+"_vatom";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  if (_onetype>=0) oclstring+=" -DONETYPE="+device->toa(_onetype)+
+                     " -DONETYPE3="+device->toa(_onetype3);
+  if (_spq) oclstring+=" -DSPQ="+device->toa(_spq);
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_three_center.set_function(*pair_program,three_center);
   k_three_end.set_function(*pair_program,three_end);
   k_three_end_vatom.set_function(*pair_program,vatom_name.c_str());
@@ -387,12 +433,50 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str,
   k_short_nbor.set_function(*pair_program,short_nbor);
   pos_tex.get_texture(*pair_program,"pos_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (_onetype>=0) oclstring+=" -DONETYPE="+device->toa(_onetype)+
+                     " -DONETYPE3="+device->toa(_onetype3);
+  if (_spq) oclstring+=" -DSPQ="+device->toa(_spq);
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_three_center_noev.set_function(*pair_program_noev,three_center);
+  k_three_end_noev.set_function(*pair_program_noev,three_end);
+  k_pair_noev.set_function(*pair_program_noev,two);
+  #else
+  k_sel = &k_pair;
+  k_3center_sel = &k_three_center;
+  k_3end_sel = &k_three_end;
+  #endif
+
   #ifdef THREE_CONCURRENT
   k_three_end.cq(ucl_device->cq(_end_command_queue));
   k_three_end_vatom.cq(ucl_device->cq(_end_command_queue));
+  #if defined(LAL_OCL_EV_JIT)
+  k_three_end_noev.cq(ucl_device->cq(_end_command_queue));
+  #endif
   #endif
 
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair.max_subgroup_size(_block_size);
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end_vatom.max_subgroup_size(_block_size));
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseThree<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h
index 36129e6168..3e830d4217 100644
--- a/lib/gpu/lal_base_three.h
+++ b/lib/gpu/lal_base_three.h
@@ -59,10 +59,12 @@ class BaseThree {
                  const double gpu_split, FILE *screen,
                  const void *pair_program, const char *k_two,
                  const char *k_three_center, const char *k_three_end,
-                 const char *k_short_nbor=nullptr);
+                 const char *k_short_nbor=nullptr, const int onetype=-1,
+                 const int onetype3=-1, const int spq=0,
+                 const int tpa_override=0);
 
   /// Estimate the overhead for GPU context changes and CPU driver
-  void estimate_gpu_overhead();
+  void estimate_gpu_overhead(const int add_kernels=0);
 
   /// Check if there is enough storage for atom arrays and realloc if not
   /** \param success set to false if insufficient memory **/
@@ -109,7 +111,7 @@ class BaseThree {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -134,9 +136,9 @@ class BaseThree {
                     int *numj, int **firstneigh, bool &success);
 
   /// Build neighbor list on device
-  int build_nbor_list(const int inum, const int host_inum,
-                       const int nall, double **host_x, int *host_type,
-                       double *sublo, double *subhi, tagint *tag, int **nspecial,
+  void build_nbor_list(const int inum, const int host_inum, const int nall,
+                       double **host_x, int *host_type, double *sublo,
+                       double *subhi, tagint *tag, int **nspecial,
                        tagint **special, bool &success);
 
   /// Pair loop with host neighboring
@@ -147,12 +149,12 @@ class BaseThree {
                int &host_start, const double cpu_time, bool &success);
 
   /// Pair loop with device neighboring
-  int ** compute(const int ago, const int inum_full,
-                 const int nall, double **host_x, int *host_type, double *sublo,
-                 double *subhi, tagint *tag, int **nspecial,
-                 tagint **special, const bool eflag, const bool vflag,
-                 const bool eatom, const bool vatom, int &host_start,
-                 int **ilist, int **numj, const double cpu_time, bool &success);
+  int ** compute(const int ago, const int inum_full, const int nall,
+                 double **host_x, int *host_type, double *sublo,
+                 double *subhi, tagint *tag, int **nspecial, tagint **special,
+                 const bool eflag, const bool vflag, const bool eatom,
+                 const bool vatom, int &host_start, int **ilist,
+                 int **numj, const double cpu_time, bool &success);
 
   // -------------------------- DEVICE DATA -------------------------
 
@@ -188,14 +190,29 @@ class BaseThree {
   /// Neighbor data
   Neighbor *nbor;
 
-  UCL_D_Vec<int> dev_short_nbor;
   UCL_Kernel k_short_nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
+  UCL_Program *pair_program, *pair_program_noev;
   UCL_Kernel k_pair, k_three_center, k_three_end, k_three_end_vatom;
+  UCL_Kernel k_pair_noev, k_three_center_noev, k_three_end_noev;
+  UCL_Kernel *k_sel, *k_3center_sel, *k_3end_sel;
   inline int block_pair() { return _block_pair; }
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) {
+      k_sel = &k_pair;
+      k_3center_sel = &k_three_center;
+      k_3end_sel = &k_three_end;
+    } else {
+      k_sel = &k_pair_noev;
+      k_3center_sel = &k_three_center_noev;
+      k_3end_sel = &k_three_end_noev;
+    }
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -203,18 +220,19 @@ class BaseThree {
  protected:
   bool _compiled;
   int _block_pair, _block_size, _threads_per_atom, _end_command_queue;
-  int _gpu_nbor;
+  int _gpu_nbor, _onetype, _onetype3, _spq;
   double _max_bytes, _max_an_bytes;
-  int _max_nbors, _ainum, _nall;
+  int _ainum, _nall;
   double _gpu_overhead, _driver_overhead;
-  UCL_D_Vec<int> *_nbor_data;
 
   void compile_kernels(UCL_Device &dev, const void *pair_string,
                        const char *two, const char *three_center,
-                       const char *three_end, const char* short_nbor);
+                       const char *three_end, const char* short_nbor,
+                       const int onetype, const int onetype3,
+                       const int spq);
 
-  virtual void loop(const bool _eflag, const bool _vflag,
-                    const int evatom) = 0;
+  virtual int loop(const int eflag, const int vflag, const int evatom,
+                   bool &success) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp
index be1722c32c..57551d9787 100644
--- a/lib/gpu/lal_beck.cpp
+++ b/lib/gpu/lal_beck.cpp
@@ -113,20 +113,9 @@ double BeckT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BeckT::loop(const bool _eflag, const bool _vflag) {
+int BeckT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void BeckT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &beck1, &beck2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &beck1, &beck2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
@@ -147,6 +136,7 @@ void BeckT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Beck<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_beck.cu b/lib/gpu/lal_beck.cu
index f24132b9a2..a2a15e4d21 100644
--- a/lib/gpu/lal_beck.cu
+++ b/lib/gpu/lal_beck.cu
@@ -39,22 +39,25 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,14 +101,14 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp term6 = pow(term1,(numtyp)-3);
           numtyp term1inv = ucl_recip(term1);
           numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
           e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -116,9 +119,9 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
@@ -137,6 +140,9 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 beck1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 beck2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -144,19 +150,19 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
     beck2[tid]=beck2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -200,14 +206,14 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp term6 = pow(term1,(numtyp)-3);
           numtyp term1inv = ucl_recip(term1);
           numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
           e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -218,8 +224,8 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_beck.h b/lib/gpu/lal_beck.h
index 638f1bf626..c6413ed766 100644
--- a/lib/gpu/lal_beck.h
+++ b/lib/gpu/lal_beck.h
@@ -72,7 +72,7 @@ class Beck : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_beck_ext.cpp b/lib/gpu/lal_beck_ext.cpp
index dcba4e4f40..ab65237e27 100644
--- a/lib/gpu/lal_beck_ext.cpp
+++ b/lib/gpu/lal_beck_ext.cpp
@@ -55,7 +55,7 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **aa,
   int init_ok=0;
   if (world_me==0)
     init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta,
-                      AA, BB, special_lj, inum, nall, 300,
+                      AA, BB, special_lj, inum, nall, max_nbors,
                       maxspecial, cell_size, gpu_split, screen);
 
   BLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **aa,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta, AA, BB,
-                        special_lj, inum, nall, 300, maxspecial,
+                        special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     BLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp
index 4a6b789687..c4796b3450 100644
--- a/lib/gpu/lal_born.cpp
+++ b/lib/gpu/lal_born.cpp
@@ -138,20 +138,9 @@ double BornT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BornT::loop(const bool _eflag, const bool _vflag) {
+int BornT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -159,8 +148,8 @@ void BornT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1,&coeff2,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1,&coeff2,
                           &cutsq_sigma, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
@@ -176,6 +165,7 @@ void BornT::loop(const bool _eflag, const bool _vflag) {
                      &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Born<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_born.cu b/lib/gpu/lal_born.cu
index f9fea6d618..825175af8f 100644
--- a/lib/gpu/lal_born.cu
+++ b/lib/gpu/lal_born.cu
@@ -40,22 +40,25 @@ __kernel void k_born(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -92,12 +95,12 @@ __kernel void k_born(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv
             + coeff2[mtype].z*r2inv*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].w);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -108,9 +111,9 @@ __kernel void k_born(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_born_fast(const __global numtyp4 *restrict x_,
@@ -130,27 +133,30 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -187,12 +193,12 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv
             + coeff2[mtype].z*r2inv*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].w);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -203,8 +209,8 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_born.h b/lib/gpu/lal_born.h
index 2a7f355d69..3f5277b682 100644
--- a/lib/gpu/lal_born.h
+++ b/lib/gpu/lal_born.h
@@ -82,7 +82,7 @@ class Born : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp
index 1b147395f6..8c7084f4a4 100644
--- a/lib/gpu/lal_born_coul_long.cpp
+++ b/lib/gpu/lal_born_coul_long.cpp
@@ -129,20 +129,9 @@ double BornCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BornCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int BornCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -150,8 +139,8 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force,
@@ -170,6 +159,7 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) {
                    &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BornCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_born_coul_long.cu b/lib/gpu/lal_born_coul_long.cu
index 14e644b45a..d38a101c30 100644
--- a/lib/gpu/lal_born_coul_long.cu
+++ b/lib/gpu/lal_born_coul_long.cu
@@ -48,6 +48,9 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -57,18 +60,18 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -124,7 +127,7 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cutsq_sigma[mtype].y) {
@@ -133,7 +136,7 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -144,9 +147,9 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -169,28 +172,31 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -246,7 +252,7 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cutsq_sigma[mtype].y) {
@@ -255,7 +261,7 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -266,8 +272,8 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_born_coul_long.h b/lib/gpu/lal_born_coul_long.h
index e383d18e0c..a33b8f436a 100644
--- a/lib/gpu/lal_born_coul_long.h
+++ b/lib/gpu/lal_born_coul_long.h
@@ -80,7 +80,7 @@ class BornCoulLong : public BaseCharge<numtyp, acctyp> {
 
  protected:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_born_coul_long_cs.cu b/lib/gpu/lal_born_coul_long_cs.cu
index 6f04fcea94..077ec2f74f 100644
--- a/lib/gpu/lal_born_coul_long_cs.cu
+++ b/lib/gpu/lal_born_coul_long_cs.cu
@@ -63,6 +63,9 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -72,18 +75,18 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -155,7 +158,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e = prefactor*_erfc;
             if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -167,7 +170,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -178,9 +181,9 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
@@ -203,28 +206,31 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -296,7 +302,7 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e = prefactor*_erfc;
             if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -308,7 +314,7 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -319,8 +325,8 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_born_coul_long_cs_ext.cpp b/lib/gpu/lal_born_coul_long_cs_ext.cpp
index badc8b0808..fc6b89692f 100644
--- a/lib/gpu/lal_born_coul_long_cs_ext.cpp
+++ b/lib/gpu/lal_born_coul_long_cs_ext.cpp
@@ -60,7 +60,7 @@ int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BCLCSMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma, offset,
-                          special_lj, inum, nall, 300, maxspecial, cell_size,
+                          special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                           gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                           host_special_coul, qqrd2e, g_ewald);
 
@@ -80,7 +80,7 @@ int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BCLCSMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma, offset,
-                            special_lj, inum, nall, 300, maxspecial, cell_size,
+                            special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                             gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                             host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_born_coul_long_ext.cpp b/lib/gpu/lal_born_coul_long_ext.cpp
index d0825529b1..9d17f2fa7d 100644
--- a/lib/gpu/lal_born_coul_long_ext.cpp
+++ b/lib/gpu/lal_born_coul_long_ext.cpp
@@ -60,7 +60,7 @@ int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma, offset,
-                          special_lj, inum, nall, 300, maxspecial, cell_size,
+                          special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                           gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                           host_special_coul, qqrd2e, g_ewald);
 
@@ -80,7 +80,7 @@ int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma, offset,
-                            special_lj, inum, nall, 300, maxspecial, cell_size,
+                            special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                             gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                             host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp
index 1624dd9d50..e6caebbab8 100644
--- a/lib/gpu/lal_born_coul_wolf.cpp
+++ b/lib/gpu/lal_born_coul_wolf.cpp
@@ -131,20 +131,9 @@ double BornCoulWolfT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) {
+int BornCoulWolfT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -152,8 +141,8 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->atom->q,
@@ -171,6 +160,7 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) {
                    &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BornCoulWolf<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_born_coul_wolf.cu b/lib/gpu/lal_born_coul_wolf.cu
index 0eeda48ec0..aefcac8127 100644
--- a/lib/gpu/lal_born_coul_wolf.cu
+++ b/lib/gpu/lal_born_coul_wolf.cu
@@ -51,6 +51,9 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -60,18 +63,18 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -79,7 +82,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
     numtyp qtmp; fetch(qtmp,i,q_tex);
     int itype=ix.w;
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -137,7 +140,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -149,7 +152,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -160,9 +163,9 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
@@ -186,28 +189,31 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -216,7 +222,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -273,7 +279,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -285,7 +291,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -296,8 +302,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_born_coul_wolf.h b/lib/gpu/lal_born_coul_wolf.h
index fa53f48939..0aad07dfa5 100644
--- a/lib/gpu/lal_born_coul_wolf.h
+++ b/lib/gpu/lal_born_coul_wolf.h
@@ -81,7 +81,7 @@ class BornCoulWolf : public BaseCharge<numtyp, acctyp> {
 
  protected:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_born_coul_wolf_cs.cu b/lib/gpu/lal_born_coul_wolf_cs.cu
index b957b8be69..866d256f33 100644
--- a/lib/gpu/lal_born_coul_wolf_cs.cu
+++ b/lib/gpu/lal_born_coul_wolf_cs.cu
@@ -52,6 +52,9 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -61,18 +64,18 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -80,7 +83,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
     numtyp qtmp; fetch(qtmp,i,q_tex);
     int itype=ix.w;
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -139,7 +142,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             acctyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -151,7 +154,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -162,9 +165,9 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
@@ -188,28 +191,31 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -218,7 +224,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -276,7 +282,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             acctyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -288,7 +294,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -299,8 +305,8 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_born_coul_wolf_cs_ext.cpp b/lib/gpu/lal_born_coul_wolf_cs_ext.cpp
index e2211644af..ae162a7c52 100644
--- a/lib/gpu/lal_born_coul_wolf_cs_ext.cpp
+++ b/lib/gpu/lal_born_coul_wolf_cs_ext.cpp
@@ -60,7 +60,7 @@ int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BornCWCST.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma,
-                          offset, special_lj, inum, nall, 300,
+                          offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e,
                           alf, e_shift, f_shift);
@@ -81,7 +81,7 @@ int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BornCWCST.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma,
-                            offset, special_lj, inum, nall, 300,
+                            offset, special_lj, inum, nall, max_nbors,
                             maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                             host_cut_coulsq, host_special_coul, qqrd2e,
                             alf, e_shift, f_shift);
diff --git a/lib/gpu/lal_born_coul_wolf_ext.cpp b/lib/gpu/lal_born_coul_wolf_ext.cpp
index d664f30212..bc38db1b9c 100644
--- a/lib/gpu/lal_born_coul_wolf_ext.cpp
+++ b/lib/gpu/lal_born_coul_wolf_ext.cpp
@@ -60,7 +60,7 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BORNCWMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma,
-                          offset, special_lj, inum, nall, 300,
+                          offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e,
                           alf, e_shift, f_shift);
@@ -81,7 +81,7 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BORNCWMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma,
-                            offset, special_lj, inum, nall, 300,
+                            offset, special_lj, inum, nall, max_nbors,
                             maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                             host_cut_coulsq, host_special_coul, qqrd2e,
                             alf, e_shift, f_shift);
diff --git a/lib/gpu/lal_born_ext.cpp b/lib/gpu/lal_born_ext.cpp
index 63991889d9..2321a1264d 100644
--- a/lib/gpu/lal_born_ext.cpp
+++ b/lib/gpu/lal_born_ext.cpp
@@ -58,7 +58,7 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                         host_born3, host_a, host_c, host_d, sigma,
-                        offset, special_lj, inum, nall, 300,
+                        offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   BORNMF.device->world_barrier();
@@ -77,7 +77,7 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma,
-                          offset, special_lj, inum, nall, 300,
+                          offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen);
 
     BORNMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp
index 5a335a1e51..01411775e1 100644
--- a/lib/gpu/lal_buck.cpp
+++ b/lib/gpu/lal_buck.cpp
@@ -130,20 +130,9 @@ double BuckT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BuckT::loop(const bool _eflag, const bool _vflag) {
+int BuckT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -151,8 +140,8 @@ void BuckT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -165,6 +154,7 @@ void BuckT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Buck<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_buck.cu b/lib/gpu/lal_buck.cu
index 0f9044cefc..958c7bdd4d 100644
--- a/lib/gpu/lal_buck.cu
+++ b/lib/gpu/lal_buck.cu
@@ -39,22 +39,25 @@ __kernel void k_buck(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -91,11 +94,11 @@ __kernel void k_buck(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -106,9 +109,9 @@ __kernel void k_buck(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
@@ -127,27 +130,30 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -184,11 +190,11 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -199,8 +205,8 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_buck.h b/lib/gpu/lal_buck.h
index 7a09fae5dd..5755dea230 100644
--- a/lib/gpu/lal_buck.h
+++ b/lib/gpu/lal_buck.h
@@ -77,7 +77,7 @@ class Buck : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp
index 25607eae17..c3c70e6d4d 100644
--- a/lib/gpu/lal_buck_coul.cpp
+++ b/lib/gpu/lal_buck_coul.cpp
@@ -122,20 +122,9 @@ double BuckCoulT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BuckCoulT::loop(const bool _eflag, const bool _vflag) {
+int BuckCoulT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -143,8 +132,8 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -158,6 +147,7 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) {
                      &cutsq, &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BuckCoul<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_buck_coul.cu b/lib/gpu/lal_buck_coul.cu
index 163c8e4362..2aaa9c9b3d 100644
--- a/lib/gpu/lal_buck_coul.cu
+++ b/lib/gpu/lal_buck_coul.cu
@@ -47,6 +47,9 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -119,14 +122,14 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < cutsq[mtype].y) {
             numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -137,9 +140,9 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
@@ -162,29 +165,32 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -236,14 +242,14 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < cutsq[mtype].y) {
             numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -254,8 +260,8 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_buck_coul.h b/lib/gpu/lal_buck_coul.h
index eebba78eb0..bd2afcf9d8 100644
--- a/lib/gpu/lal_buck_coul.h
+++ b/lib/gpu/lal_buck_coul.h
@@ -78,7 +78,7 @@ class BuckCoul : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_buck_coul_ext.cpp b/lib/gpu/lal_buck_coul_ext.cpp
index 2a089e2040..9cf8f9b00e 100644
--- a/lib/gpu/lal_buck_coul_ext.cpp
+++ b/lib/gpu/lal_buck_coul_ext.cpp
@@ -58,7 +58,7 @@ int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   int init_ok=0;
   if (world_me==0)
     init_ok=BUCKCMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen,
                        host_cut_ljsq, host_cut_coulsq,
                        host_special_coul, qqrd2e);
@@ -78,7 +78,7 @@ int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BUCKCMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen,
                        host_cut_ljsq, host_cut_coulsq,
                        host_special_coul, qqrd2e);
diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp
index 1c0288c2d8..60205a2ad6 100644
--- a/lib/gpu/lal_buck_coul_long.cpp
+++ b/lib/gpu/lal_buck_coul_long.cpp
@@ -126,20 +126,9 @@ double BuckCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int BuckCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -147,8 +136,8 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -163,6 +152,7 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) {
                    &_cut_coulsq, &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BuckCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_buck_coul_long.cu b/lib/gpu/lal_buck_coul_long.cu
index b1bbf67bc2..f5ce3a7d11 100644
--- a/lib/gpu/lal_buck_coul_long.cu
+++ b/lib/gpu/lal_buck_coul_long.cu
@@ -48,6 +48,9 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -57,18 +60,18 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -126,7 +129,7 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < coeff1[mtype].w) {
@@ -134,7 +137,7 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -145,9 +148,9 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -171,28 +174,31 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -250,7 +256,7 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < coeff1[mtype].w) {
@@ -258,7 +264,7 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -269,8 +275,8 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_buck_coul_long.h b/lib/gpu/lal_buck_coul_long.h
index e2d69475cf..fa978a70be 100644
--- a/lib/gpu/lal_buck_coul_long.h
+++ b/lib/gpu/lal_buck_coul_long.h
@@ -78,7 +78,7 @@ class BuckCoulLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_buck_coul_long_ext.cpp b/lib/gpu/lal_buck_coul_long_ext.cpp
index c7e1cd1e35..393ccc3feb 100644
--- a/lib/gpu/lal_buck_coul_long_ext.cpp
+++ b/lib/gpu/lal_buck_coul_long_ext.cpp
@@ -59,7 +59,7 @@ int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   int init_ok=0;
   if (world_me==0)
     init_ok=BUCKCLMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                        host_a, host_c, offset, special_lj, inum, nall, 300,
+                        host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -78,7 +78,7 @@ int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BUCKCLMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                        host_a, host_c, offset, special_lj, inum, nall, 300,
+                        host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_buck_ext.cpp b/lib/gpu/lal_buck_ext.cpp
index cc8b77c0a9..738b33337d 100644
--- a/lib/gpu/lal_buck_ext.cpp
+++ b/lib/gpu/lal_buck_ext.cpp
@@ -56,7 +56,7 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   int init_ok=0;
   if (world_me==0)
     init_ok=BUCKMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   BUCKMF.device->world_barrier();
@@ -74,7 +74,7 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BUCKMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
     BUCKMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_charmm.cpp b/lib/gpu/lal_charmm.cpp
new file mode 100644
index 0000000000..811a431cc7
--- /dev/null
+++ b/lib/gpu/lal_charmm.cpp
@@ -0,0 +1,166 @@
+/***************************************************************************
+                               charmm.cpp
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Class for acceleration of the charmm/coul pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#if defined(USE_OPENCL)
+#include "charmm_cl.h"
+#elif defined(USE_CUDART)
+const char *charmm_long=0;
+#else
+#include "charmm_cubin.h"
+#endif
+
+#include "lal_charmm.h"
+#include <cassert>
+namespace LAMMPS_AL {
+#define CHARMMT CHARMM<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+CHARMMT::CHARMM() : BaseCharge<numtyp,acctyp>(),
+                                    _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+CHARMMT::~CHARMM() {
+  clear();
+}
+
+template <class numtyp, class acctyp>
+int CHARMMT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int CHARMMT::init(const int ntypes, double host_cut_bothsq, double **host_lj1,
+                   double **host_lj2, double **host_lj3, double **host_lj4,
+                   double *host_special_lj, const int nlocal, const int nall,
+                   const int max_nbors, const int maxspecial,
+                   const double cell_size, const double gpu_split,
+                   FILE *_screen, double host_cut_ljsq,
+                   const double host_cut_coulsq, double *host_special_coul,
+                   const double qqrd2e, const double cut_lj_innersq,
+                   const double cut_coul_innersq, const double denom_lj,
+                   const double denom_coul, double **epsilon,
+                   double **sigma, const bool mix_arithmetic) {
+  int success;
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
+                            gpu_split,_screen,charmm,"k_charmm");
+  if (success!=0)
+    return success;
+
+  // If atom type constants fit in shared memory use fast kernel
+  int lj_types=ntypes;
+  shared_types=false;
+  int max_bio_shared_types=this->device->max_bio_shared_types();
+  if (this->_block_bio_size>=64 && mix_arithmetic &&
+      lj_types<=max_bio_shared_types)
+    shared_types=true;
+  _lj_types=lj_types;
+
+  // Allocate a host write buffer for data initialization
+  int h_size=lj_types*lj_types;
+  if (h_size<max_bio_shared_types)
+    h_size=max_bio_shared_types;
+  UCL_H_Vec<numtyp> host_write(h_size*32,*(this->ucl_device),
+                               UCL_WRITE_ONLY);
+  for (int i=0; i<h_size*32; i++)
+    host_write[i]=0.0;
+
+  lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
+                         host_lj3,host_lj4);
+
+  if (shared_types) {
+    ljd.alloc(max_bio_shared_types,*(this->ucl_device),UCL_READ_ONLY);
+    this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma);
+  }
+
+  sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
+  for (int i=0; i<4; i++) {
+    host_write[i]=host_special_lj[i];
+    host_write[i+4]=host_special_coul[i];
+  }
+  ucl_copy(sp_lj,host_write,8,false);
+
+  _cut_bothsq = host_cut_bothsq;
+  _cut_coulsq = host_cut_coulsq;
+  _cut_ljsq = host_cut_ljsq;
+  _cut_lj_innersq = cut_lj_innersq;
+  _cut_coul_innersq = cut_coul_innersq;
+  _qqrd2e=qqrd2e;
+  _denom_lj=denom_lj;
+  _denom_coul=denom_coul;
+
+  _allocated=true;
+  this->_max_bytes=lj1.row_bytes()+ljd.row_bytes()+sp_lj.row_bytes();
+  return 0;
+}
+
+template <class numtyp, class acctyp>
+void CHARMMT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  lj1.clear();
+  ljd.clear();
+  sp_lj.clear();
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double CHARMMT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(CHARMM<numtyp,acctyp>);
+}
+
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+int CHARMMT::loop(const int eflag, const int vflag) {
+  // Compute the block size and grid size to keep all cores busy
+  const int BX=this->_block_bio_size;
+  int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+
+  int ainum=this->ans->inum();
+  int nbor_pitch=this->nbor->nbor_pitch();
+  this->time_pair.start();
+  if (shared_types) {
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &ljd, &sp_lj,
+                          &this->nbor->dev_nbor, this->_nbor_data,
+                          &this->ans->force, &this->ans->engv, &eflag,
+                          &vflag, &ainum, &nbor_pitch, &this->atom->q,
+                          &_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul,
+                          &_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
+                          &_cut_coul_innersq, &this->_threads_per_atom);
+  } else {
+    this->k_pair.set_size(GX,BX);
+    this->k_pair.run(&this->atom->x, &ljd, &sp_lj,
+                     &this->nbor->dev_nbor, this->_nbor_data,
+                     &this->ans->force, &this->ans->engv, &eflag,
+                     &vflag, &ainum, &nbor_pitch, &this->atom->q,
+                     &_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul,
+                     &_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
+                     &_cut_coul_innersq, &this->_threads_per_atom);
+  }
+  this->time_pair.stop();
+  return GX;
+}
+
+template class CHARMM<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_charmm.cu b/lib/gpu/lal_charmm.cu
new file mode 100644
index 0000000000..304dc34e8b
--- /dev/null
+++ b/lib/gpu/lal_charmm.cu
@@ -0,0 +1,302 @@
+// **************************************************************************
+//                               charmm.cu
+//                             -------------------
+//                           W. Michael Brown (ORNL)
+//
+//  Device code for acceleration of the charmm/coul pair style
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                :
+//    email                : brownw@ornl.gov
+// ***************************************************************************/
+
+#if defined(NV_KERNEL) || defined(USE_HIP)
+#include "lal_aux_fun1.h"
+#ifndef _DOUBLE_DOUBLE
+_texture(pos_tex, float4);
+_texture(q_tex, float);
+#else
+_texture_2d(pos_tex, int4);
+_texture(q_tex, int2);
+#endif
+
+#else
+#define pos_tex x_
+#define q_tex q_
+#endif
+
+__kernel void k_charmm(const __global numtyp4 *restrict x_,
+                       const __global numtyp2 *restrict ljd,
+                       const __global numtyp *restrict sp_lj,
+                       const __global int *dev_nbor,
+                       const __global int *dev_packed,
+                       __global acctyp4 *restrict ans,
+                       __global acctyp *restrict engv,
+                       const int eflag, const int vflag,
+                       const int inum, const int nbor_pitch,
+                       const __global numtyp *restrict q_,
+                       const numtyp cut_coulsq, const numtyp qqrd2e,
+                       const numtyp denom_lj,
+                       const numtyp denom_coul,
+                       const numtyp cut_bothsq,
+                       const numtyp cut_ljsq,
+                       const numtyp cut_lj_innersq,
+                       const numtyp cut_coul_innersq,
+                       const int t_per_atom) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+
+  int n_stride;
+  local_allocate_store_bio();
+
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
+
+  if (ii<inum) {
+    int nbor, nbor_end;
+    int i, numj;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
+              n_stride,nbor_end,nbor);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    numtyp qtmp; fetch(qtmp,i,q_tex);
+    int itype=ix.w;
+
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
+      int j=dev_packed[nbor];
+
+      numtyp factor_lj, factor_coul;
+      factor_lj = sp_lj[sbmask(j)];
+      factor_coul = sp_lj[sbmask(j)+4];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+
+      // Compute r12
+      numtyp delx = ix.x-jx.x;
+      numtyp dely = ix.y-jx.y;
+      numtyp delz = ix.z-jx.z;
+      numtyp rsq = delx*delx+dely*dely+delz*delz;
+
+      if (rsq<cut_bothsq) {
+        numtyp r2inv=ucl_recip(rsq);
+        numtyp forcecoul, force_lj, force, switch1;
+        numtyp lj3, lj4;
+
+        if (rsq < cut_ljsq) {
+          numtyp eps = ucl_sqrt(ljd[itype].x*ljd[jtype].x);
+          numtyp sig6 = (numtyp)0.5 * (ljd[itype].y+ljd[jtype].y);
+
+          numtyp sig_r_6 = sig6*sig6*r2inv;
+          sig_r_6 = sig_r_6*sig_r_6*sig_r_6;
+          lj4 = (numtyp)4.0*eps*sig_r_6;
+          lj3 = lj4*sig_r_6;
+          force_lj = factor_lj*((numtyp)12.0 * lj3 - (numtyp)6.0 * lj4);
+          if (rsq > cut_lj_innersq) {
+            switch1 = (cut_ljsq-rsq);
+            numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)*
+                             denom_lj;
+            switch1 *= switch1;
+            switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)*
+                       denom_lj;
+            switch2 *= lj3-lj4;
+            force_lj = force_lj*switch1+switch2;
+          }
+        } else
+          force_lj = (numtyp)0.0;
+
+        if (rsq < cut_coulsq) {
+          numtyp rinv = ucl_rsqrt(rsq);
+          fetch(forcecoul,j,q_tex);
+          forcecoul *= factor_coul * qqrd2e * qtmp * rinv;
+          if (rsq > cut_coul_innersq) {
+            numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) *
+              denom_coul;
+            forcecoul *= switch3;
+          }
+        } else
+          forcecoul = (numtyp)0.0;
+
+        force = (force_lj + forcecoul) * r2inv;
+
+        f.x+=delx*force;
+        f.y+=dely*force;
+        f.z+=delz*force;
+
+        if (EVFLAG && eflag) {
+          e_coul += forcecoul;
+          if (rsq < cut_ljsq) {
+            numtyp e=lj3-lj4;
+            if (rsq > cut_lj_innersq)
+              e *= switch1;
+            energy+=factor_lj*e;
+          }
+        }
+        if (EVFLAG && vflag) {
+          virial[0] += delx*delx*force;
+          virial[1] += dely*dely*force;
+          virial[2] += delz*delz*force;
+          virial[3] += delx*dely*force;
+          virial[4] += delx*delz*force;
+          virial[5] += dely*delz*force;
+        }
+      }
+
+    } // for nbor
+  } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
+}
+
+__kernel void k_charmm_fast(const __global numtyp4 *restrict x_,
+                            const __global numtyp2 *restrict ljd_in,
+                            const __global numtyp *restrict sp_lj_in,
+                            const __global int *dev_nbor,
+                            const __global int *dev_packed,
+                            __global acctyp4 *restrict ans,
+                            __global acctyp *restrict engv,
+                            const int eflag, const int vflag,
+                            const int inum, const int nbor_pitch,
+                            const __global numtyp *restrict q_,
+                            const numtyp cut_coulsq, const numtyp qqrd2e,
+                            const numtyp denom_lj,
+                            const numtyp denom_coul,
+                            const numtyp cut_bothsq,
+                            const numtyp cut_ljsq,
+                            const numtyp cut_lj_innersq,
+                            const numtyp cut_coul_innersq,
+                            const int t_per_atom) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+
+  __local numtyp2 ljd[MAX_BIO_SHARED_TYPES];
+  __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_bio();
+
+  if (tid<8)
+    sp_lj[tid]=sp_lj_in[tid];
+  if (tid<MAX_BIO_SHARED_TYPES)
+    ljd[tid]=ljd_in[tid];
+  if (tid+BLOCK_BIO_PAIR<MAX_BIO_SHARED_TYPES)
+    ljd[tid+BLOCK_BIO_PAIR]=ljd_in[tid+BLOCK_BIO_PAIR];
+
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
+
+  __syncthreads();
+
+  if (ii<inum) {
+    int nbor, nbor_end;
+    int i, numj;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
+              n_stride,nbor_end,nbor);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    numtyp qtmp; fetch(qtmp,i,q_tex);
+    int itype=ix.w;
+
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
+      int j=dev_packed[nbor];
+
+      numtyp factor_lj, factor_coul;
+      factor_lj = sp_lj[sbmask(j)];
+      factor_coul = sp_lj[sbmask(j)+4];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+
+      // Compute r12
+      numtyp delx = ix.x-jx.x;
+      numtyp dely = ix.y-jx.y;
+      numtyp delz = ix.z-jx.z;
+      numtyp rsq = delx*delx+dely*dely+delz*delz;
+
+      if (rsq<cut_bothsq) {
+        numtyp r2inv=ucl_recip(rsq);
+        numtyp forcecoul, force_lj, force, switch1;
+        numtyp lj3, lj4;
+
+        if (rsq < cut_ljsq) {
+          numtyp eps = ucl_sqrt(ljd[itype].x*ljd[jtype].x);
+          numtyp sig6 = (numtyp)0.5 * (ljd[itype].y+ljd[jtype].y);
+
+          numtyp sig_r_6 = sig6*sig6*r2inv;
+          sig_r_6 = sig_r_6*sig_r_6*sig_r_6;
+          lj4 = (numtyp)4.0*eps*sig_r_6;
+          lj3 = lj4*sig_r_6;
+          force_lj = factor_lj*((numtyp)12.0 * lj3 - (numtyp)6.0 * lj4);
+          if (rsq > cut_lj_innersq) {
+            switch1 = (cut_ljsq-rsq);
+            numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)*
+                             denom_lj;
+            switch1 *= switch1;
+            switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)*
+                       denom_lj;
+            switch2 *= lj3-lj4;
+            force_lj = force_lj*switch1+switch2;
+          }
+        } else
+          force_lj = (numtyp)0.0;
+
+        if (rsq < cut_coulsq) {
+          numtyp rinv = ucl_rsqrt(rsq);
+          fetch(forcecoul,j,q_tex);
+          forcecoul *= factor_coul * qqrd2e * qtmp * rinv;
+          if (rsq > cut_coul_innersq) {
+            numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) *
+              denom_coul;
+            forcecoul *= switch3;
+          }
+        } else
+          forcecoul = (numtyp)0.0;
+
+        force = (force_lj + forcecoul) * r2inv;
+
+        f.x+=delx*force;
+        f.y+=dely*force;
+        f.z+=delz*force;
+
+        if (EVFLAG && eflag) {
+          e_coul += forcecoul;
+          if (rsq < cut_ljsq) {
+            numtyp e=lj3-lj4;
+            if (rsq > cut_lj_innersq)
+              e *= switch1;
+            energy+=factor_lj*e;
+          }
+        }
+        if (EVFLAG && vflag) {
+          virial[0] += delx*delx*force;
+          virial[1] += dely*dely*force;
+          virial[2] += delz*delz*force;
+          virial[3] += delx*dely*force;
+          virial[4] += delx*delz*force;
+          virial[5] += dely*delz*force;
+        }
+      }
+
+    } // for nbor
+  } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
+}
diff --git a/lib/gpu/lal_charmm.h b/lib/gpu/lal_charmm.h
new file mode 100644
index 0000000000..0793d7ca0f
--- /dev/null
+++ b/lib/gpu/lal_charmm.h
@@ -0,0 +1,89 @@
+/***************************************************************************
+                                charmm.h
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Class for acceleration of the charmm/coul pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#ifndef LAL_CHARMM_
+#define LAL_CHARMM_
+
+#include "lal_base_charge.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class CHARMM : public BaseCharge<numtyp, acctyp> {
+ public:
+  CHARMM();
+  ~CHARMM();
+
+  /// Clear any previous data and set up for a new LAMMPS run
+  /** \param max_nbors initial number of rows in the neighbor matrix
+    * \param cell_size cutoff + skin
+    * \param gpu_split fraction of particles handled by device
+    *
+    * Returns:
+    * -  0 if successfull
+    * - -1 if fix gpu not found
+    * - -3 if there is an out of memory error
+    * - -4 if the GPU library was not compiled for GPU
+    * - -5 Double precision is not supported on card **/
+  int init(const int ntypes, double host_cut_bothsq,
+           double **host_lj1, double **host_lj2, double **host_lj3,
+           double **host_lj4, double *host_special_lj,
+           const int nlocal, const int nall, const int max_nbors,
+           const int maxspecial, const double cell_size,
+           const double gpu_split, FILE *screen, double host_cut_ljsq,
+           const double host_cut_coulsq, double *host_special_coul,
+           const double qqrd2e, const double cut_lj_innersq,
+           const double cut_coul_innersq, const double denom_lj,
+           const double denom_coul, double **epsilon, double **sigma,
+           const bool mix_arithmetic);
+
+  /// Clear all host and device data
+  /** \note This is called at the beginning of the init() routine **/
+  void clear();
+
+  /// Returns memory usage on device per atom
+  int bytes_per_atom(const int max_nbors) const;
+
+  /// Total host memory used by library for pair style
+  double host_memory_usage() const;
+
+  // --------------------------- TYPE DATA --------------------------
+
+  /// x = lj1, y = lj2, z = lj3, w = lj4
+  UCL_D_Vec<numtyp4> lj1;
+  /// x = epsilon, y = sigma
+  UCL_D_Vec<numtyp2> ljd;
+  /// Special LJ values [0-3] and Special Coul values [4-7]
+  UCL_D_Vec<numtyp> sp_lj;
+
+  /// If atom type constants fit in shared memory, use fast kernels
+  bool shared_types;
+
+  /// Number of atom types
+  int _lj_types;
+
+  numtyp _qqrd2e, _denom_lj, _denom_coul;
+
+  numtyp _cut_coulsq, _cut_bothsq, _cut_ljsq, _cut_lj_innersq;
+  numtyp _cut_coul_innersq;
+
+ private:
+  bool _allocated;
+  int loop(const int eflag, const int vflag);
+};
+
+}
+
+#endif
diff --git a/lib/gpu/lal_charmm_ext.cpp b/lib/gpu/lal_charmm_ext.cpp
new file mode 100644
index 0000000000..bed2f21933
--- /dev/null
+++ b/lib/gpu/lal_charmm_ext.cpp
@@ -0,0 +1,137 @@
+/***************************************************************************
+                             charmm_long_ext.cpp
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Functions for LAMMPS access to charmm/coul/long acceleration routines.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <cmath>
+
+#include "lal_charmm.h"
+
+using namespace std;
+using namespace LAMMPS_AL;
+
+static CHARMM<PRECISION,ACC_PRECISION> CRMMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int crm_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
+                   double **host_lj2, double **host_lj3, double **host_lj4,
+                   double *special_lj, const int inum,
+                   const int nall, const int max_nbors, const int maxspecial,
+                   const double cell_size, int &gpu_mode, FILE *screen,
+                   double host_cut_ljsq, double host_cut_coulsq,
+                   double *host_special_coul, const double qqrd2e,
+                   const double cut_lj_innersq, const double cut_coul_innersq,
+                   const double denom_lj, const double denom_coul,
+                   double **epsilon, double **sigma,
+                   const bool mix_arithmetic) {
+  CRMMF.clear();
+  gpu_mode=CRMMF.device->gpu_mode();
+  double gpu_split=CRMMF.device->particle_split();
+  int first_gpu=CRMMF.device->first_device();
+  int last_gpu=CRMMF.device->last_device();
+  int world_me=CRMMF.device->world_me();
+  int gpu_rank=CRMMF.device->gpu_rank();
+  int procs_per_gpu=CRMMF.device->procs_per_gpu();
+
+  CRMMF.device->init_message(screen,"lj/charmm/coul/charmm",first_gpu,
+                              last_gpu);
+
+  bool message=false;
+  if (CRMMF.device->replica_me()==0 && screen)
+    message=true;
+
+  if (message) {
+    fprintf(screen,"Initializing Device and compiling on process 0...");
+    fflush(screen);
+  }
+
+  int init_ok=0;
+  if (world_me==0)
+    CRMMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4,
+                special_lj, inum, nall, max_nbors, maxspecial, cell_size,
+                gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
+                host_special_coul, qqrd2e, cut_lj_innersq, cut_coul_innersq,
+                denom_lj, denom_coul, epsilon, sigma, mix_arithmetic);
+
+  CRMMF.device->world_barrier();
+  if (message)
+    fprintf(screen,"Done.\n");
+
+  for (int i=0; i<procs_per_gpu; i++) {
+    if (message) {
+      if (last_gpu-first_gpu==0)
+        fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
+      else
+        fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
+                last_gpu,i);
+      fflush(screen);
+    }
+    if (gpu_rank==i && world_me!=0)
+      init_ok=CRMMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
+                          host_lj4, special_lj, inum, nall, max_nbors,
+                          maxspecial, cell_size, gpu_split, screen,
+                          host_cut_ljsq, host_cut_coulsq, host_special_coul,
+                          qqrd2e, cut_lj_innersq, cut_coul_innersq, denom_lj,
+                          denom_coul, epsilon, sigma, mix_arithmetic);
+
+    CRMMF.device->gpu_barrier();
+    if (message)
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    CRMMF.estimate_gpu_overhead();
+
+  return init_ok;
+}
+
+void crm_gpu_clear() {
+  CRMMF.clear();
+}
+
+int** crm_gpu_compute_n(const int ago, const int inum_full, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum, const double cpu_time,
+                          bool &success, double *host_q, double *boxlo,
+                          double *prd) {
+  return CRMMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
+                        subhi, tag, nspecial, special, eflag, vflag, eatom,
+                        vatom, host_start, ilist, jnum, cpu_time, success,
+                        host_q, boxlo, prd);
+}
+
+void crm_gpu_compute(const int ago, const int inum_full, const int nall,
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag, const bool vflag,
+                       const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, double *host_q,
+                       const int nlocal, double *boxlo, double *prd) {
+  CRMMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,firstneigh,
+                 eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q,
+                 nlocal,boxlo,prd);
+}
+
+double crm_gpu_bytes() {
+  return CRMMF.host_memory_usage();
+}
+
+
diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp
index a78996a7d5..8008b1fbb3 100644
--- a/lib/gpu/lal_charmm_long.cpp
+++ b/lib/gpu/lal_charmm_long.cpp
@@ -131,20 +131,9 @@ double CHARMMLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
+int CHARMMLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->_block_bio_size;
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -152,8 +141,8 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &ljd, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &ljd, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -171,6 +160,7 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CHARMMLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_charmm_long.cu b/lib/gpu/lal_charmm_long.cu
index 4e9802f368..77793d0e83 100644
--- a/lib/gpu/lal_charmm_long.cu
+++ b/lib/gpu/lal_charmm_long.cu
@@ -47,18 +47,21 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
+  int n_stride;
+  local_allocate_store_bio();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -122,7 +125,7 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cut_ljsq) {
@@ -132,7 +135,7 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -143,9 +146,9 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
@@ -168,6 +171,9 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp2 ljd[MAX_BIO_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_bio();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_BIO_SHARED_TYPES)
@@ -175,20 +181,20 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
   if (tid+BLOCK_BIO_PAIR<MAX_BIO_SHARED_TYPES)
     ljd[tid+BLOCK_BIO_PAIR]=ljd_in[tid+BLOCK_BIO_PAIR];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -258,7 +264,7 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cut_ljsq) {
@@ -268,7 +274,7 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -277,10 +283,9 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
           virial[5] += dely*delz*force;
         }
       }
-
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_charmm_long.h b/lib/gpu/lal_charmm_long.h
index 5d9d9ea50b..69f1a0734a 100644
--- a/lib/gpu/lal_charmm_long.h
+++ b/lib/gpu/lal_charmm_long.h
@@ -79,7 +79,7 @@ class CHARMMLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_charmm_long_ext.cpp b/lib/gpu/lal_charmm_long_ext.cpp
index 743b510825..13565f5682 100644
--- a/lib/gpu/lal_charmm_long_ext.cpp
+++ b/lib/gpu/lal_charmm_long_ext.cpp
@@ -60,7 +60,7 @@ int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                offset, special_lj, inum, nall, 300, maxspecial, cell_size,
+                offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                 gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                 host_special_coul, qqrd2e, g_ewald, cut_lj_innersq, denom_lj,
                 epsilon,sigma,mix_arithmetic);
@@ -80,7 +80,7 @@ int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
-                          host_lj4, offset, special_lj, inum, nall, 300,
+                          host_lj4, offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen,
                           host_cut_ljsq, host_cut_coulsq, host_special_coul,
                           qqrd2e, g_ewald,  cut_lj_innersq, denom_lj, epsilon,
diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp
index c441d50968..fec7a3ad5f 100644
--- a/lib/gpu/lal_colloid.cpp
+++ b/lib/gpu/lal_colloid.cpp
@@ -140,20 +140,9 @@ double ColloidT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void ColloidT::loop(const bool _eflag, const bool _vflag) {
+int ColloidT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -161,8 +150,8 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &colloid1, &colloid2, &form,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -176,6 +165,7 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Colloid<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_colloid.cu b/lib/gpu/lal_colloid.cu
index 4983142aa0..8a20f0c400 100644
--- a/lib/gpu/lal_colloid.cu
+++ b/lib/gpu/lal_colloid.cu
@@ -42,22 +42,25 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -146,7 +149,7 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(numtyp)0.0;
           if (form[mtype]==0) {
             e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -160,7 +163,7 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -171,9 +174,9 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
@@ -198,6 +201,9 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 colloid2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local int form[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -205,23 +211,23 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
     colloid1[tid]=colloid1_in[tid];
     colloid2[tid]=colloid2_in[tid];
     form[tid]=form_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -310,7 +316,7 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(numtyp)0.0;
           if (form[mtype]==0) {
             e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -325,7 +331,7 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -336,8 +342,8 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_colloid.h b/lib/gpu/lal_colloid.h
index 35426007d8..43f14cd354 100644
--- a/lib/gpu/lal_colloid.h
+++ b/lib/gpu/lal_colloid.h
@@ -81,7 +81,7 @@ class Colloid : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_colloid_ext.cpp b/lib/gpu/lal_colloid_ext.cpp
index 961ad75925..dcfd1a6d34 100644
--- a/lib/gpu/lal_colloid_ext.cpp
+++ b/lib/gpu/lal_colloid_ext.cpp
@@ -60,7 +60,7 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     init_ok=COLLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
                         host_lj4, offset, special_lj, host_a12, host_a1,
                         host_a2, host_d1, host_d2, host_sigma3,
-                        host_sigma6, host_form, inum, nall, 300,
+                        host_sigma6, host_form, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   COLLMF.device->world_barrier();
@@ -80,7 +80,7 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
       init_ok=COLLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
                           offset, special_lj, host_a12, host_a1, host_a2,
                           host_d1, host_d2, host_sigma3, host_sigma6, host_form,
-                          inum, nall, 300, maxspecial,
+                          inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen);
 
     COLLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp
index 3e29215c91..df9eeae667 100644
--- a/lib/gpu/lal_coul.cpp
+++ b/lib/gpu/lal_coul.cpp
@@ -125,20 +125,9 @@ double CoulT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulT::loop(const bool _eflag, const bool _vflag) {
+int CoulT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void CoulT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void CoulT::loop(const bool _eflag, const bool _vflag) {
                      &cutsq, &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Coul<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul.cu b/lib/gpu/lal_coul.cu
index 03fc568c77..c4da81a3a2 100644
--- a/lib/gpu/lal_coul.cu
+++ b/lib/gpu/lal_coul.cu
@@ -46,22 +46,25 @@ __kernel void k_coul(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,10 +101,10 @@ __kernel void k_coul(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -112,9 +115,9 @@ __kernel void k_coul(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
@@ -134,25 +137,28 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=_cutsq[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -189,10 +195,10 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -203,8 +209,8 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_coul.h b/lib/gpu/lal_coul.h
index 38472375fb..7298536dea 100644
--- a/lib/gpu/lal_coul.h
+++ b/lib/gpu/lal_coul.h
@@ -75,7 +75,7 @@ class Coul : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp
index 08ceb99300..1107708ca8 100644
--- a/lib/gpu/lal_coul_debye.cpp
+++ b/lib/gpu/lal_coul_debye.cpp
@@ -126,20 +126,9 @@ double CoulDebyeT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulDebyeT::loop(const bool _eflag, const bool _vflag) {
+int CoulDebyeT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -147,8 +136,8 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->atom->q, &cutsq,
@@ -162,6 +151,7 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_kappa, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CoulDebye<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul_debye.cu b/lib/gpu/lal_coul_debye.cu
index e7f0b97e23..ba922f04a6 100644
--- a/lib/gpu/lal_coul_debye.cu
+++ b/lib/gpu/lal_coul_debye.cu
@@ -47,22 +47,25 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -102,10 +105,10 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul+=qqrd2e*scale[mtype]*qtmp*rinv*screening*factor_coul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -116,9 +119,9 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
@@ -140,6 +143,9 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
   __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -147,19 +153,19 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
     cutsq[tid]=_cutsq[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -199,10 +205,10 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul+=qqrd2e*scale[mtype]*qtmp*rinv*screening*factor_coul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -213,8 +219,7 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_coul_debye.h b/lib/gpu/lal_coul_debye.h
index 13e4c5b0c6..9054df1995 100644
--- a/lib/gpu/lal_coul_debye.h
+++ b/lib/gpu/lal_coul_debye.h
@@ -76,7 +76,7 @@ class CoulDebye : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_debye_ext.cpp b/lib/gpu/lal_coul_debye_ext.cpp
index af54746def..516dca5df8 100644
--- a/lib/gpu/lal_coul_debye_ext.cpp
+++ b/lib/gpu/lal_coul_debye_ext.cpp
@@ -54,7 +54,7 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, 300,
+    init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, qqrd2e, kappa);
 
   CDEMF.device->world_barrier();
@@ -71,7 +71,7 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, 300,
+      init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen, qqrd2e, kappa);
 
     CDEMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp
index fe1fbfede7..1a56e84b52 100644
--- a/lib/gpu/lal_coul_dsf.cpp
+++ b/lib/gpu/lal_coul_dsf.cpp
@@ -110,20 +110,9 @@ double CoulDSFT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulDSFT::loop(const bool _eflag, const bool _vflag) {
+int CoulDSFT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -131,8 +120,8 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -148,6 +137,7 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CoulDSF<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul_dsf.cu b/lib/gpu/lal_coul_dsf.cu
index 190fb5b7fd..5241cb5097 100644
--- a/lib/gpu/lal_coul_dsf.cu
+++ b/lib/gpu/lal_coul_dsf.cu
@@ -48,30 +48,33 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp qtmp; fetch(qtmp,i,q_tex);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -111,11 +114,11 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -126,9 +129,9 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
@@ -147,30 +150,33 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp qtmp; fetch(qtmp,i,q_tex);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -210,11 +216,11 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -225,8 +231,7 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_coul_dsf.h b/lib/gpu/lal_coul_dsf.h
index 3d57898f81..a33e98f836 100644
--- a/lib/gpu/lal_coul_dsf.h
+++ b/lib/gpu/lal_coul_dsf.h
@@ -70,7 +70,7 @@ class CoulDSF : public BaseCharge<numtyp, acctyp> {
  private:
   bool _allocated;
   numtyp _e_shift, _f_shift, _alpha, _cut_coulsq;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_dsf_ext.cpp b/lib/gpu/lal_coul_dsf_ext.cpp
index 2d18f9f94d..e21c70ae4b 100644
--- a/lib/gpu/lal_coul_dsf_ext.cpp
+++ b/lib/gpu/lal_coul_dsf_ext.cpp
@@ -55,7 +55,7 @@ int cdsf_gpu_init(const int ntypes, const int inum, const int nall,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CDMF.init(ntypes, inum, nall, 300, maxspecial, cell_size,
+    init_ok=CDMF.init(ntypes, inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen, host_cut_coulsq, host_special_coul,
                       qqrd2e, e_shift, f_shift, alpha);
 
@@ -73,7 +73,7 @@ int cdsf_gpu_init(const int ntypes, const int inum, const int nall,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CDMF.init(ntypes, inum, nall, 300, maxspecial, cell_size,
+      init_ok=CDMF.init(ntypes, inum, nall, max_nbors, maxspecial, cell_size,
                         gpu_split, screen, host_cut_coulsq, host_special_coul,
                         qqrd2e, e_shift, f_shift, alpha);
 
diff --git a/lib/gpu/lal_coul_ext.cpp b/lib/gpu/lal_coul_ext.cpp
index 9779526d62..370c186123 100644
--- a/lib/gpu/lal_coul_ext.cpp
+++ b/lib/gpu/lal_coul_ext.cpp
@@ -54,7 +54,7 @@ int coul_gpu_init(const int ntypes, double **host_scale,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, 300,
+    init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, qqrd2e);
 
   COULMF.device->world_barrier();
@@ -71,7 +71,7 @@ int coul_gpu_init(const int ntypes, double **host_scale,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, 300,
+      init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen, qqrd2e);
 
     COULMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp
index 02097a2c61..36c1cd751f 100644
--- a/lib/gpu/lal_coul_long.cpp
+++ b/lib/gpu/lal_coul_long.cpp
@@ -116,20 +116,9 @@ double CoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulLongT::loop(const bool _eflag, const bool _vflag) {
+int CoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -137,8 +126,8 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv,
                           &eflag, &vflag, &ainum, &nbor_pitch,
@@ -153,6 +142,7 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul_long.cu b/lib/gpu/lal_coul_long.cu
index 7adcdbbabc..f8a33e90a2 100644
--- a/lib/gpu/lal_coul_long.cu
+++ b/lib/gpu/lal_coul_long.cu
@@ -29,100 +29,6 @@ _texture( q_tex,int2);
 #define q_tex q_
 #endif
 
-#if (ARCH < 300)
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-                                                                            \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=e_coul;                                                 \
-                                                                            \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-                                                                            \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    e_coul=red_acc[3][tid];                                                 \
-                                                                            \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-                                                                            \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-                                                                            \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-                                                                            \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#else
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#endif
-
 __kernel void k_coul_long(const __global numtyp4 *restrict x_,
                           const __global numtyp *restrict scale,
                           const int lj_types,
@@ -140,22 +46,25 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -197,10 +106,10 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += prefactor*(_erfc-factor_coul);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -211,9 +120,11 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -233,24 +144,27 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES)
     scale[tid]=scale_in[tid];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -292,10 +206,10 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += prefactor*(_erfc-factor_coul);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -306,8 +220,10 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                   vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_coul_long.h b/lib/gpu/lal_coul_long.h
index 0668e0fd02..a89b8e447c 100644
--- a/lib/gpu/lal_coul_long.h
+++ b/lib/gpu/lal_coul_long.h
@@ -74,7 +74,7 @@ class CoulLong : public BaseCharge<numtyp, acctyp> {
 
  protected:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_long_cs.cu b/lib/gpu/lal_coul_long_cs.cu
index 85c9d84bdb..dfbc771adc 100644
--- a/lib/gpu/lal_coul_long_cs.cu
+++ b/lib/gpu/lal_coul_long_cs.cu
@@ -43,100 +43,6 @@ _texture( q_tex,int2);
 #define EPS_EWALD (acctyp)(1.0e-6)
 #define EPS_EWALD_SQR (acctyp)(1.0e-12)
 
-#if (ARCH < 300)
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-                                                                            \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=e_coul;                                                 \
-                                                                            \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-                                                                            \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    e_coul=red_acc[3][tid];                                                 \
-                                                                            \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-                                                                            \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-                                                                            \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-                                                                            \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#else
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#endif
-
 __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
                           const __global numtyp *restrict scale,
                           const int lj_types,
@@ -154,22 +60,25 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -229,12 +138,12 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = prefactor*_erfc;
           if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -245,9 +154,11 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
@@ -267,24 +178,27 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES)
     scale[tid]=scale_in[tid];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -344,12 +258,12 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = prefactor*_erfc;
           if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -360,8 +274,9 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_coul_long_cs_ext.cpp b/lib/gpu/lal_coul_long_cs_ext.cpp
index ae57eb2038..df92619f2f 100644
--- a/lib/gpu/lal_coul_long_cs_ext.cpp
+++ b/lib/gpu/lal_coul_long_cs_ext.cpp
@@ -54,7 +54,7 @@ int clcs_gpu_init(const int ntypes, double **host_scale,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+    init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                       cell_size, gpu_split, screen, host_cut_coulsq,
                       host_special_coul, qqrd2e, g_ewald);
 
@@ -72,7 +72,7 @@ int clcs_gpu_init(const int ntypes, double **host_scale,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+      init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_coulsq,
                         host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_coul_long_ext.cpp b/lib/gpu/lal_coul_long_ext.cpp
index 653b4be4f3..1d9dcfdeca 100644
--- a/lib/gpu/lal_coul_long_ext.cpp
+++ b/lib/gpu/lal_coul_long_ext.cpp
@@ -54,7 +54,7 @@ int cl_gpu_init(const int ntypes, double **host_scale,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CLMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+    init_ok=CLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                       cell_size, gpu_split, screen, host_cut_coulsq,
                       host_special_coul, qqrd2e, g_ewald);
 
@@ -72,7 +72,7 @@ int cl_gpu_init(const int ntypes, double **host_scale,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CLMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+      init_ok=CLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_coulsq,
                         host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 911cdda383..a65c3d8810 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -18,12 +18,18 @@
 #include <map>
 #include <cmath>
 #include <cstdlib>
-#ifdef _OPENMP
+#if (LAL_USE_OMP == 1)
 #include <omp.h>
 #endif
 
 #if defined(USE_OPENCL)
 #include "device_cl.h"
+
+#ifdef LAL_OCL_EXTRA_ARGS
+#define LAL_DM_STRINGIFY(x) #x
+#define LAL_PRE_STRINGIFY(x) LAL_DM_STRINGIFY(x)
+#endif
+
 #elif defined(USE_CUDART)
 const char *device=0;
 #else
@@ -45,40 +51,44 @@ DeviceT::~Device() {
 }
 
 template <class numtyp, class acctyp>
-int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
-                         const int last_gpu, const int gpu_mode,
-                         const double p_split, const int nthreads,
-                         const int t_per_atom, const double cell_size,
-                         char *ocl_vendor, const int block_pair) {
-  _nthreads=nthreads;
-  #ifdef _OPENMP
-  omp_set_num_threads(nthreads);
-  #endif
+int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                         const int first_gpu_id, const int gpu_mode,
+                         const double p_split, const int t_per_atom,
+                         const double user_cell_size, char *ocl_args,
+                         const int ocl_platform, char *device_type_flags,
+                         const int block_pair) {
   _threads_per_atom=t_per_atom;
   _threads_per_charge=t_per_atom;
+  _threads_per_three=t_per_atom;
 
   if (_device_init)
     return 0;
   _device_init=true;
   _comm_world=replica; //world;
   _comm_replica=replica;
-  _first_device=first_gpu;
-  _last_device=last_gpu;
+  int ndevices=ngpu;
+  _first_device=first_gpu_id;
   _gpu_mode=gpu_mode;
   _particle_split=p_split;
-  _cell_size=cell_size;
+  _user_cell_size=user_cell_size;
   _block_pair=block_pair;
-  // support selecting platform though "package device" keyword.
-  // "0:generic" will select platform 0 and tune for generic device
-  // "1:fermi" will select platform 1 and tune for Nvidia Fermi gpu
-  if (ocl_vendor) {
-    char *sep = nullptr;
-    if ((sep = strstr(ocl_vendor,":"))) {
-      *sep = '\0';
-      _platform_id = atoi(ocl_vendor);
-      ocl_vendor = sep+1;
-    }
-  }
+
+  // support selecting OpenCL platform id with "package platform" keyword
+  if (ocl_platform >= 0)
+    _platform_id = ocl_platform;
+
+  gpu=new UCL_Device();
+
+  // ---------------------- OpenCL Compiler Args -------------------------
+  std::string extra_args="";
+  if (ocl_args) extra_args+=":"+std::string(ocl_args);
+  #ifdef LAL_OCL_EXTRA_ARGS
+  extra_args+=":" LAL_PRE_STRINGIFY(LAL_OCL_EXTRA_ARGS);
+  #endif
+  for (int i=0; i<extra_args.length(); i++)
+    if (extra_args[i]==':') extra_args[i]=' ';
+
+  // --------------------------- MPI setup -------------------------------
 
   // Get the rank/size within the world
   MPI_Comm_rank(_comm_world,&_world_me);
@@ -124,10 +134,132 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
   int node_rank;
   MPI_Comm_rank(node_comm,&node_rank);
 
+  // ------------------- Device selection parameters----------------------
+
+  if (ndevices > procs_per_node)
+    ndevices = procs_per_node;
+
+  // --------------------- OCL Platform Selection  -----------------------
+
+  // Setup OpenCL platform and parameters based on platform
+  // and device type specifications
+  std::string ocl_vstring="";
+  if (device_type_flags != nullptr) ocl_vstring=device_type_flags;
+
+  // Setup the OpenCL platform
+  // If multiple platforms and no user platform specified,
+  // try to match platform from config matching any user specified
+  // device type. Give preference to platforms with GPUs.
+  // Priority under these conditions to platform with device with
+  // highest compute unit count.
+  int pres;
+  enum UCL_DEVICE_TYPE type=UCL_GPU;
+  #ifndef USE_OPENCL
+  pres=gpu->set_platform(0);
+  #else
+  if (_platform_id>=0)
+    pres=gpu->set_platform(_platform_id);
+  else {
+    std::string vendor="";
+    if (device_type_flags!=nullptr) {
+      if (ocl_vstring=="intelgpu")
+        vendor="intel";
+      else if (ocl_vstring=="intelcpu") {
+        vendor="intel";
+        type=UCL_CPU;
+      } else if (ocl_vstring=="nvidiagpu")
+        vendor="nvidia";
+      else if (ocl_vstring=="amdgpu")
+        vendor="amd";
+      else if (ocl_vstring=="applegpu")
+        vendor="apple";
+    }
+    pres=gpu->auto_set_platform(type,vendor,ndevices,_first_device);
+  }
+  #endif
+  if (pres != UCL_SUCCESS)
+    return -12;
+
+  // ------------------------ Device Selection ---------------------------
+  if (_first_device > -1 && _first_device >= gpu->num_devices())
+    return -2;
+  if (ndevices > gpu->num_devices())
+    return -2;
+  if (_first_device + ndevices > gpu->num_devices())
+    return -2;
+  if (gpu->num_devices()==0)
+    return -2;
+
+  // Fully specified deviceIDs
+  if (_first_device > -1 && ndevices > 0)
+    _last_device = _first_device + ndevices - 1;
+
+  // Find deviceID with most CUs (priority given to the accelerator type)
+  if (_first_device < 0) {
+    int best_device = 0;
+    int best_cus = gpu->cus(0);
+    bool type_match = (gpu->device_type(0) == type);
+    for (int i = 1; i < gpu->num_devices(); i++) {
+      if (type_match==true && gpu->device_type(i)!=type)
+        continue;
+      if (type_match == false && gpu->device_type(i) == type) {
+        type_match = true;
+        best_cus = gpu->cus(i);
+        best_device = i;
+      }
+      if (gpu->cus(i) > best_cus) {
+        best_cus = gpu->cus(i);
+        best_device = i;
+      }
+    }
+    _first_device = _last_device = best_device;
+    type = gpu->device_type(_first_device);
+
+    if (ndevices > 0) {
+      // Expand range to meet specified number of devices
+      while (_last_device - _first_device < ndevices - 1) {
+        if (_last_device + 1 == gpu->num_devices())
+          _first_device--;
+        else if (_first_device == 0)
+          _last_device++;
+        else {
+          if (gpu->device_type(_last_device+1)==type &&
+              gpu->device_type(_first_device-1)!=type)
+            _last_device++;
+          else if (gpu->device_type(_last_device+1)!=type &&
+                   gpu->device_type(_first_device-1)==type)
+            _first_device--;
+          else if (gpu->cus(_last_device+1) > gpu->cus(_first_device-1))
+            _last_device++;
+          else
+            _first_device--;
+        }
+      }
+    }
+  }
+
+  // If ngpus not specified, expand range to include matching devices
+  if (ndevices == 0) {
+    for (int i = _first_device; i < gpu->num_devices(); i++) {
+      if (gpu->device_type(i)==gpu->device_type(_first_device) &&
+          gpu->cus(i)==gpu->cus(_first_device))
+        _last_device = i;
+      else
+        break;
+    }
+    ndevices = _last_device - _first_device + 1;
+    if (ndevices > procs_per_node) {
+      ndevices = procs_per_node;
+      _last_device=_first_device + ndevices - 1;
+    }
+  }
+
+  // ------------------------ MPI Device ID Setup -----------------------
+
   // set the device ID
   _procs_per_gpu=static_cast<int>(ceil(static_cast<double>(procs_per_node)/
-                                       (last_gpu-first_gpu+1)));
-  int my_gpu=node_rank/_procs_per_gpu+first_gpu;
+                                       ndevices));
+  int my_gpu=node_rank/_procs_per_gpu+_first_device;
 
   // Time on the device only if 1 proc per gpu
   _time_device=true;
@@ -146,27 +278,51 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
   MPI_Comm_split(node_comm,my_gpu,0,&_comm_gpu);
   MPI_Comm_rank(_comm_gpu,&_gpu_rank);
 
-  gpu=new UCL_Device();
-  if (my_gpu>=gpu->num_devices())
-    return -2;
-
-  #ifndef CUDA_PROXY
+  #if !defined(CUDA_PROXY) && !defined(CUDA_MPS_SUPPORT)
   if (_procs_per_gpu>1 && gpu->sharing_supported(my_gpu)==false)
     return -7;
   #endif
 
-  if (gpu->set_platform_accelerator(_platform_id)!=UCL_SUCCESS)
-    return -12;
+  // --------------- Device Configuration and Setup  -------------------------
 
   if (gpu->set(my_gpu)!=UCL_SUCCESS)
     return -6;
 
-  gpu->push_command_queue();
-  gpu->set_command_queue(1);
+  #if !defined(USE_OPENCL) && !defined(USE_HIP)
+  if (gpu->arch()<7.0) {
+    gpu->push_command_queue();
+    gpu->set_command_queue(1);
+  }
+  #endif
 
   _long_range_precompute=0;
 
-  if (set_ocl_params(ocl_vendor)!=0)
+  // If OpenCL parameters not specified by user, try to auto detect
+  // best option from the platform config
+  #ifdef USE_OPENCL
+  if (device_type_flags==nullptr) {
+    std::string pname = gpu->platform_name();
+    for (int i=0; i<pname.length(); i++)
+      if (pname[i]<='z' && pname[i]>='a')
+        pname[i]=toupper(pname[i]);
+    if (pname.find("NVIDIA")!=std::string::npos)
+      ocl_vstring="nvidiagpu";
+    else if (pname.find("INTEL")!=std::string::npos) {
+      if (gpu->device_type()==UCL_GPU)
+        ocl_vstring="intelgpu";
+      else if (gpu->device_type()==UCL_CPU)
+        ocl_vstring="intelcpu";
+    } else if (pname.find("AMD")!=std::string::npos) {
+      if (gpu->device_type()==UCL_GPU)
+        ocl_vstring="amdgpu";
+    } else if (pname.find("APPLE")!=std::string::npos) {
+      if (gpu->device_type()==UCL_GPU)
+        ocl_vstring="applegpu";
+    }
+  }
+  #endif
+
+  if (set_ocl_params(ocl_vstring, extra_args)!=0)
     return -11;
 
   int flag=0;
@@ -175,71 +331,90 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
       flag=compile_kernels();
     gpu_barrier();
   }
+
+  // Setup auto bin size calculation for calls from atom::sort
+  // - This is repeated in neighbor init with additional info
+  if (_user_cell_size<0.0) {
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    _neighbor_shared.setup_auto_cell_size(true,0,_simd_size);
+    #else
+    _neighbor_shared.setup_auto_cell_size(false,0,_simd_size);
+    #endif
+  } else
+    _neighbor_shared.setup_auto_cell_size(false,_user_cell_size,_simd_size);
+
   return flag;
 }
 
 template <class numtyp, class acctyp>
-int DeviceT::set_ocl_params(char *ocl_vendor) {
+int DeviceT::set_ocl_params(std::string s_config, std::string extra_args) {
   #ifdef USE_OPENCL
-  std::string s_vendor=OCL_DEFAULT_VENDOR;
-  if (ocl_vendor!=nullptr)
-    s_vendor=ocl_vendor;
-  if (s_vendor=="none")
-    s_vendor="generic";
 
-  if (s_vendor=="kepler") {
-    _ocl_vendor_name="NVIDIA Kepler";
-    #if defined (__APPLE__) || defined(MACOSX)
-    _ocl_vendor_string="-DKEPLER_OCL -DNO_OCL_PTX";
-    #else
-    _ocl_vendor_string="-DKEPLER_OCL";
-    #endif
-  } else if (s_vendor=="fermi") {
-    _ocl_vendor_name="NVIDIA Fermi";
-    _ocl_vendor_string="-DFERMI_OCL";
-  } else if (s_vendor=="cypress") {
-    _ocl_vendor_name="AMD Cypress";
-    _ocl_vendor_string="-DCYPRESS_OCL";
-  } else if (s_vendor=="phi") {
-    _ocl_vendor_name="Intel Phi";
-    _ocl_vendor_string="-DPHI_OCL";
-  } else if (s_vendor=="intel") {
-    _ocl_vendor_name="Intel CPU";
-    _ocl_vendor_string="-DINTEL_OCL";
-  } else if (s_vendor=="generic") {
-    _ocl_vendor_name="GENERIC";
-    _ocl_vendor_string="-DGENERIC_OCL";
-  } else {
-    _ocl_vendor_name="CUSTOM";
-    _ocl_vendor_string="-DUSE_OPENCL";
-    int token_count=0;
-    std::string params[13];
-    char *pch = strtok(ocl_vendor,",");
+  #include "lal_pre_ocl_config.h"
+
+  if (s_config=="" || s_config=="none")
+    s_config="generic";
+
+  int config_index=-1;
+  for (int i=0; i<nconfigs; i++)
+    if (s_config==std::string(ocl_config_names[i]))
+      config_index=i;
+
+  if (config_index != -1)
+    s_config=ocl_config_strings[config_index];
+
+  _ocl_config_name="CUSTOM";
+  int token_count=0;
+  std::string params[18];
+  char ocl_config[2048];
+  strcpy(ocl_config,s_config.c_str());
+  char *pch = strtok(ocl_config,",");
+  _ocl_config_name=pch;
+  pch = strtok(nullptr,",");
+  if (pch == nullptr) return -11;
+  while (pch != nullptr) {
+    if (token_count==18)
+      return -11;
+    params[token_count]=pch;
+    token_count++;
     pch = strtok(nullptr,",");
-    if (pch == nullptr) return -11;
-    while (pch != nullptr) {
-      if (token_count==13)
-        return -11;
-      params[token_count]=pch;
-      token_count++;
-      pch = strtok(nullptr,",");
-    }
-    _ocl_vendor_string+=" -DMEM_THREADS="+params[0]+
-                        " -DTHREADS_PER_ATOM="+params[1]+
-                        " -DTHREADS_PER_CHARGE="+params[2]+
-                        " -DBLOCK_PAIR="+params[3]+
-                        " -DMAX_SHARED_TYPES="+params[4]+
-                        " -DBLOCK_NBOR_BUILD="+params[5]+
-                        " -DBLOCK_BIO_PAIR="+params[6]+
-                        " -DBLOCK_ELLIPSE="+params[7]+
-                        " -DWARP_SIZE="+params[8]+
-                        " -DPPPM_BLOCK_1D="+params[9]+
-                        " -DBLOCK_CELL_2D="+params[10]+
-                        " -DBLOCK_CELL_ID="+params[11]+
-                        " -DMAX_BIO_SHARED_TYPES="+params[12];
   }
-  _ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
-                      std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
+
+  _ocl_compile_string="-cl-mad-enable ";
+  if (params[4]!="0") _ocl_compile_string+="-cl-fast-relaxed-math ";
+  _ocl_compile_string+=std::string(OCL_INT_TYPE)+" "+
+    std::string(OCL_PRECISION_COMPILE);
+  if (gpu->has_subgroup_support())
+    _ocl_compile_string+=" -DUSE_OPENCL_SUBGROUPS";
+  #ifdef LAL_USE_OLD_NEIGHBOR
+  _ocl_compile_string+=" -DLAL_USE_OLD_NEIGHBOR";
+  #endif
+
+  _ocl_compile_string += " -DCONFIG_ID="+params[0]+
+                         " -DSIMD_SIZE="+params[1]+
+                         " -DMEM_THREADS="+params[2];
+  if (gpu->has_shuffle_support()==false)
+    _ocl_compile_string+=" -DSHUFFLE_AVAIL=0";
+  else
+    _ocl_compile_string+=" -DSHUFFLE_AVAIL="+params[3];
+  _ocl_compile_string += " -DFAST_MATH="+params[4]+
+
+                         " -DTHREADS_PER_ATOM="+params[5]+
+                         " -DTHREADS_PER_CHARGE="+params[6]+
+                         " -DTHREADS_PER_THREE="+params[7]+
+
+                         " -DBLOCK_PAIR="+params[8]+
+                         " -DBLOCK_BIO_PAIR="+params[9]+
+                         " -DBLOCK_ELLIPSE="+params[10]+
+                         " -DPPPM_BLOCK_1D="+params[11]+
+                         " -DBLOCK_NBOR_BUILD="+params[12]+
+                         " -DBLOCK_CELL_2D="+params[13]+
+                         " -DBLOCK_CELL_ID="+params[14]+
+
+                         " -DMAX_SHARED_TYPES="+params[15]+
+                         " -DMAX_BIO_SHARED_TYPES="+params[16]+
+                         " -DPPPM_MAX_SPLINE="+params[17];
+  _ocl_compile_string += extra_args;
   #endif
   return 0;
 }
@@ -269,8 +444,10 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
   else if (_gpu_mode==Device<numtyp,acctyp>::GPU_HYB_NEIGH)
     gpu_nbor=2;
   #if !defined(USE_CUDPP) && !defined(USE_HIP_DEVICE_SORT)
-  if (gpu_nbor==1)
-    gpu_nbor=2;
+  if (gpu_nbor==1) gpu_nbor=2;
+  #endif
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (gpu_nbor==1) gpu_nbor=2;
   #endif
 
   if (_init_count==0) {
@@ -328,14 +505,15 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const int nlocal,
 
 template <class numtyp, class acctyp>
 int DeviceT::init_nbor(Neighbor *nbor, const int nlocal,
-                  const int host_nlocal, const int nall,
-                  const int maxspecial, const int gpu_host,
-                  const int max_nbors, const double cell_size,
-                  const bool pre_cut, const int threads_per_atom) {
+                       const int host_nlocal, const int nall,
+                       const int maxspecial, const int gpu_host,
+                       const int max_nbors, const double cutoff,
+                       const bool pre_cut, const int threads_per_atom,
+                       const bool ilist_map) {
   int ef_nlocal=nlocal;
   if (_particle_split<1.0 && _particle_split>0.0)
     ef_nlocal=static_cast<int>(_particle_split*nlocal);
- 
+
   int gpu_nbor=0;
   if (_gpu_mode==Device<numtyp,acctyp>::GPU_NEIGH)
     gpu_nbor=1;
@@ -345,16 +523,27 @@ int DeviceT::init_nbor(Neighbor *nbor, const int nlocal,
   if (gpu_nbor==1)
     gpu_nbor=2;
   #endif
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (gpu_nbor==1)
+    gpu_nbor=2;
+  #endif
 
   if (!nbor->init(&_neighbor_shared,ef_nlocal,host_nlocal,max_nbors,maxspecial,
                   *gpu,gpu_nbor,gpu_host,pre_cut,_block_cell_2d,
                   _block_cell_id, _block_nbor_build, threads_per_atom,
-                  _warp_size, _time_device, compile_string()))
+                  _simd_size, _time_device, compile_string(), ilist_map))
     return -3;
-  if (_cell_size<0.0)
-    nbor->cell_size(cell_size,cell_size);
-  else
-    nbor->cell_size(_cell_size,cell_size);
+
+  if (_user_cell_size<0.0) {
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    _neighbor_shared.setup_auto_cell_size(true,cutoff,nbor->simd_size());
+    #else
+    _neighbor_shared.setup_auto_cell_size(false,cutoff,nbor->simd_size());
+    #endif
+  } else
+    _neighbor_shared.setup_auto_cell_size(false,_user_cell_size,
+                                          nbor->simd_size());
+  nbor->set_cutoff(cutoff);
 
   return 0;
 }
@@ -389,13 +578,21 @@ void DeviceT::init_message(FILE *screen, const char *name,
     fprintf(screen,"-------------------------------------\n");
     fprintf(screen,"- Using acceleration for %s:\n",name);
     fprintf(screen,"-  with %d proc(s) per device.\n",_procs_per_gpu);
-    #ifdef _OPENMP
-    fprintf(screen,"-  with %d thread(s) per proc.\n",_nthreads);
+    #if (LAL_USE_OMP == 1)
+    fprintf(screen,"-  with %d thread(s) per proc.\n", omp_get_max_threads());
     #endif
     #ifdef USE_OPENCL
-    fprintf(screen,"-  with OpenCL Parameters for: %s\n",
-            _ocl_vendor_name.c_str());
+    fprintf(screen,"-  with OpenCL Parameters for: %s (%d)\n",
+            _ocl_config_name.c_str(),_config_id);
     #endif
+    if (shuffle_avail())
+      fprintf(screen,"-  Horizontal vector operations: ENABLED\n");
+    else
+      fprintf(screen,"-  Horizontal vector operations: DISABLED\n");
+    if (gpu->shared_memory(first_gpu))
+      fprintf(screen,"-  Shared memory system: Yes\n");
+    else
+      fprintf(screen,"-  Shared memory system: No\n");
     fprintf(screen,"-------------------------------------");
     fprintf(screen,"-------------------------------------\n");
 
@@ -431,7 +628,8 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
                                     double &gpu_overhead,
                                     double &gpu_driver_overhead) {
   UCL_H_Vec<int> *host_data_in=nullptr, *host_data_out=nullptr;
-  UCL_D_Vec<int> *dev_data_in=nullptr, *dev_data_out=nullptr, *kernel_data=nullptr;
+  UCL_D_Vec<int> *dev_data_in=nullptr, *dev_data_out=nullptr,
+    *kernel_data=nullptr;
   UCL_Timer *timers_in=nullptr, *timers_out=nullptr, *timers_kernel=nullptr;
   UCL_Timer over_timer(*gpu);
 
@@ -472,7 +670,7 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
   gpu_overhead=0.0;
   gpu_driver_overhead=0.0;
 
-  for (int i=0; i<10; i++) {
+  for (int z=0; z<11; z++) {
     gpu->sync();
     gpu_barrier();
     over_timer.start();
@@ -486,9 +684,11 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
       timers_in[i].stop();
     }
 
+    const int numel=1;
     for (int i=0; i<kernel_calls; i++) {
       timers_kernel[i].start();
-      zero(kernel_data[i],1);
+      k_zero.set_size(1,_block_pair);
+      k_zero.run(&(kernel_data[i]),&numel);
       timers_kernel[i].stop();
     }
 
@@ -498,9 +698,12 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
       timers_out[i].stop();
     }
     over_timer.stop();
-
-    double time=over_timer.seconds();
+    #ifndef GERYON_OCL_FLUSH
+    if (_data_out_estimate)
+      dev_data_out[0].flush();
+    #endif
     driver_time=MPI_Wtime()-driver_time;
+    double time=over_timer.seconds();
 
     if (time_device()) {
       for (int i=0; i<_data_in_estimate; i++)
@@ -513,9 +716,12 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
 
     double mpi_time, mpi_driver_time;
     MPI_Allreduce(&time,&mpi_time,1,MPI_DOUBLE,MPI_MAX,gpu_comm());
-    MPI_Allreduce(&driver_time,&mpi_driver_time,1,MPI_DOUBLE,MPI_MAX,gpu_comm());
-    gpu_overhead+=mpi_time;
-    gpu_driver_overhead+=mpi_driver_time;
+    MPI_Allreduce(&driver_time,&mpi_driver_time,1,MPI_DOUBLE,MPI_MAX,
+                  gpu_comm());
+    if (z>0) {
+      gpu_overhead+=mpi_time;
+      gpu_driver_overhead+=mpi_driver_time;
+    }
   }
   gpu_overhead/=10.0;
   gpu_driver_overhead/=10.0;
@@ -567,19 +773,22 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer<numtyp,acctyp> &ans,
   double mpi_max_bytes;
   MPI_Reduce(&my_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,_comm_replica);
   double max_mb=mpi_max_bytes/(1024.0*1024.0);
-  double t_time=times[0]+times[1]+times[2]+times[3]+times[4];
+
+  #ifdef USE_OPENCL
+  // Workaround for timing issue on Intel OpenCL
+  if (times[3] > 80e6) times[3]=0.0;
+  #endif
 
   if (replica_me()==0)
-    if (screen && times[5]>0.0) {
+    if (screen && times[6]>0.0) {
       fprintf(screen,"\n\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
       fprintf(screen,"      Device Time Info (average): ");
       fprintf(screen,"\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
 
-      if (time_device() && t_time>0) {
+      if (time_device() && times[3]>0) {
         fprintf(screen,"Data Transfer:   %.4f s.\n",times[0]/_replica_size);
-        fprintf(screen,"Data Cast/Pack:  %.4f s.\n",times[4]/_replica_size);
         fprintf(screen,"Neighbor copy:   %.4f s.\n",times[1]/_replica_size);
         if (nbor.gpu_nbor()>0)
           fprintf(screen,"Neighbor build:  %.4f s.\n",times[2]/_replica_size);
@@ -587,13 +796,15 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer<numtyp,acctyp> &ans,
           fprintf(screen,"Neighbor unpack: %.4f s.\n",times[2]/_replica_size);
         fprintf(screen,"Force calc:      %.4f s.\n",times[3]/_replica_size);
       }
-      if (nbor.gpu_nbor()==2)
-        fprintf(screen,"Neighbor (CPU):  %.4f s.\n",times[8]/_replica_size);
       if (times[5]>0)
         fprintf(screen,"Device Overhead: %.4f s.\n",times[5]/_replica_size);
       fprintf(screen,"Average split:   %.4f.\n",avg_split);
-      fprintf(screen,"Threads / atom:  %d.\n",threads_per_atom);
+      fprintf(screen,"Lanes / atom:    %d.\n",threads_per_atom);
+      fprintf(screen,"Vector width:    %d.\n", simd_size());
       fprintf(screen,"Max Mem / Proc:  %.2f MB.\n",max_mb);
+      if (nbor.gpu_nbor()==2)
+        fprintf(screen,"CPU Neighbor:    %.4f s.\n",times[8]/_replica_size);
+      fprintf(screen,"CPU Cast/Pack:   %.4f s.\n",times[4]/_replica_size);
       fprintf(screen,"CPU Driver_Time: %.4f s.\n",times[6]/_replica_size);
       fprintf(screen,"CPU Idle_Time:   %.4f s.\n",times[7]/_replica_size);
 
@@ -612,24 +823,29 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in,
                                   const double max_bytes,
                                   const double cpu_time,
                                   const double idle_time, FILE *screen) {
-  double single[8], times[8];
+  double single[9], times[9];
 
   single[0]=time_out.total_seconds();
   single[1]=time_in.total_seconds()+atom.transfer_time()+atom.cast_time();
   single[2]=time_map.total_seconds();
   single[3]=time_rho.total_seconds();
   single[4]=time_interp.total_seconds();
-  single[5]=ans.transfer_time()+ans.cast_time();
+  single[5]=ans.transfer_time();
   single[6]=cpu_time;
   single[7]=idle_time;
+  single[8]=ans.cast_time();
 
-  MPI_Reduce(single,times,8,MPI_DOUBLE,MPI_SUM,0,_comm_replica);
+  MPI_Reduce(single,times,9,MPI_DOUBLE,MPI_SUM,0,_comm_replica);
 
   double my_max_bytes=max_bytes+atom.max_gpu_bytes();
   double mpi_max_bytes;
   MPI_Reduce(&my_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,_comm_replica);
   double max_mb=mpi_max_bytes/(1024.0*1024.0);
-  double t_time=times[0]+times[1]+times[2]+times[3]+times[4]+times[5];
+  #ifdef USE_OPENCL
+  // Workaround for timing issue on Intel OpenCL
+  if (times[3] > 80e6) times[3]=0.0;
+  #endif
+
 
   if (replica_me()==0)
     if (screen && times[6]>0.0) {
@@ -639,7 +855,7 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in,
       fprintf(screen,"\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
 
-      if (time_device() && t_time>0) {
+      if (time_device() && times[3]>0) {
         fprintf(screen,"Data Out:        %.4f s.\n",times[0]/_replica_size);
         fprintf(screen,"Data In:         %.4f s.\n",times[1]/_replica_size);
         fprintf(screen,"Kernel (map):    %.4f s.\n",times[2]/_replica_size);
@@ -649,12 +865,13 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in,
                 (times[0]+times[2]+times[3])/_replica_size);
         fprintf(screen,"Total interp:    %.4f s.\n",
                 (times[1]+times[4])/_replica_size);
-        fprintf(screen,"Force copy/cast: %.4f s.\n",times[5]/_replica_size);
+        fprintf(screen,"Force copy:      %.4f s.\n",times[5]/_replica_size);
         fprintf(screen,"Total:           %.4f s.\n",
                 (times[0]+times[1]+times[2]+times[3]+times[4]+times[5])/
                 _replica_size);
       }
       fprintf(screen,"CPU Poisson:     %.4f s.\n",times[6]/_replica_size);
+      fprintf(screen,"CPU Data Cast:   %.4f s.\n",times[8]/_replica_size);
       fprintf(screen,"CPU Idle Time:   %.4f s.\n",times[7]/_replica_size);
       fprintf(screen,"Max Mem / Proc:  %.2f MB.\n",max_mb);
 
@@ -699,14 +916,15 @@ int DeviceT::compile_kernels() {
           return flag;
 
   dev_program=new UCL_Program(*gpu);
-  int success=dev_program->load_string(device,compile_string().c_str());
+  int success=dev_program->load_string(device,compile_string().c_str(),
+                                       nullptr,stderr);
   if (success!=UCL_SUCCESS)
     return -6;
   k_zero.set_function(*dev_program,"kernel_zero");
   k_info.set_function(*dev_program,"kernel_info");
   _compiled=true;
 
-  UCL_Vector<int,int> gpu_lib_data(15,*gpu,UCL_NOT_PINNED);
+  UCL_Vector<int,int> gpu_lib_data(19,*gpu,UCL_NOT_PINNED);
   k_info.set_size(1,1);
   k_info.run(&gpu_lib_data);
   gpu_lib_data.update_host(false);
@@ -717,39 +935,81 @@ int DeviceT::compile_kernels() {
     return -4;
   #endif
 
-  _num_mem_threads=gpu_lib_data[1];
-  _warp_size=gpu_lib_data[2];
-  if (_threads_per_atom<1)
-    _threads_per_atom=gpu_lib_data[3];
-  if (_threads_per_charge<1)
-    _threads_per_charge=gpu_lib_data[13];
-  _pppm_max_spline=gpu_lib_data[4];
-  _pppm_block=gpu_lib_data[5];
-  if (_block_pair == -1) _block_pair=gpu_lib_data[6];
-  _max_shared_types=gpu_lib_data[7];
-  _block_cell_2d=gpu_lib_data[8];
-  _block_cell_id=gpu_lib_data[9];
-  _block_nbor_build=gpu_lib_data[10];
-  _block_bio_pair=gpu_lib_data[11];
-  _max_bio_shared_types=gpu_lib_data[12];
-  _block_ellipse=gpu_lib_data[14];
+  _config_id=gpu_lib_data[1];
 
-  if (static_cast<size_t>(_block_pair)>gpu->group_size())
-    _block_pair=gpu->group_size();
-  if (static_cast<size_t>(_block_bio_pair)>gpu->group_size())
-    _block_bio_pair=gpu->group_size();
-  if (_threads_per_atom>_warp_size)
-    _threads_per_atom=_warp_size;
-  if (_warp_size%_threads_per_atom!=0)
+  if (sizeof(numtyp)==sizeof(float))
+    _simd_size=std::max(gpu_lib_data[2],gpu->preferred_fp32_width());
+  else
+    _simd_size=std::max(gpu_lib_data[2],gpu->preferred_fp64_width());
+
+  _num_mem_threads=gpu_lib_data[3];
+  _shuffle_avail=gpu_lib_data[4];
+  _fast_math=gpu_lib_data[5];
+
+  if (_threads_per_atom<1)
+    _threads_per_atom=gpu_lib_data[6];
+  if (_threads_per_charge<1)
+    _threads_per_charge=gpu_lib_data[7];
+  if (_threads_per_three<1)
+    _threads_per_three=gpu_lib_data[8];
+
+  if (_block_pair == -1) {
+    _block_pair=gpu_lib_data[9];
+    _block_bio_pair=gpu_lib_data[10];
+    _block_ellipse=gpu_lib_data[11];
+  } else {
+    _block_bio_pair=_block_pair;
+    _block_ellipse=_block_pair;
+  }
+  _pppm_block=gpu_lib_data[12];
+  _block_nbor_build=gpu_lib_data[13];
+  _block_cell_2d=gpu_lib_data[14];
+  _block_cell_id=gpu_lib_data[15];
+
+  _max_shared_types=gpu_lib_data[16];
+  _max_bio_shared_types=gpu_lib_data[17];
+  _pppm_max_spline=gpu_lib_data[18];
+
+  if (static_cast<size_t>(_block_pair)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_bio_pair)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_ellipse)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_pppm_block)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_nbor_build)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_cell_2d)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_cell_2d)>gpu->group_size_dim(1) ||
+      static_cast<size_t>(_block_cell_id)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_max_shared_types*_max_shared_types*
+                          sizeof(numtyp)*17 > gpu->slm_size()) ||
+      static_cast<size_t>(_max_bio_shared_types*2*sizeof(numtyp) >
+                          gpu->slm_size()))
+    return -13;
+
+  if (_block_pair % _simd_size != 0 || _block_bio_pair % _simd_size != 0 ||
+      _block_ellipse % _simd_size != 0 || _pppm_block % _simd_size != 0 ||
+      _block_nbor_build % _simd_size != 0 ||
+      _block_pair < _max_shared_types * _max_shared_types ||
+      _block_bio_pair * 2 < _max_bio_shared_types ||
+      _pppm_block < _pppm_max_spline * _pppm_max_spline)
+    return -11;
+
+  if (_threads_per_atom>_simd_size)
+    _threads_per_atom=_simd_size;
+  if (_simd_size%_threads_per_atom!=0)
     _threads_per_atom=1;
   if (_threads_per_atom & (_threads_per_atom - 1))
     _threads_per_atom=1;
-  if (_threads_per_charge>_warp_size)
-    _threads_per_charge=_warp_size;
-  if (_warp_size%_threads_per_charge!=0)
+  if (_threads_per_charge>_simd_size)
+    _threads_per_charge=_simd_size;
+  if (_simd_size%_threads_per_charge!=0)
     _threads_per_charge=1;
   if (_threads_per_charge & (_threads_per_charge - 1))
     _threads_per_charge=1;
+  if (_threads_per_three>_simd_size)
+    _threads_per_three=_simd_size;
+  if (_simd_size%_threads_per_three!=0)
+    _threads_per_three=1;
+  if (_threads_per_three & (_threads_per_three - 1))
+    _threads_per_three=1;
 
   return flag;
 }
@@ -765,14 +1025,16 @@ Device<PRECISION,ACC_PRECISION> global_device;
 }
 
 using namespace LAMMPS_AL;
-int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
-                    const int last_gpu, const int gpu_mode,
-                    const double particle_split, const int nthreads,
-                    const int t_per_atom, const double cell_size,
-                    char *opencl_vendor, const int block_pair) {
-  return global_device.init_device(world,replica,first_gpu,last_gpu,gpu_mode,
-                                   particle_split,nthreads,t_per_atom,
-                                   cell_size,opencl_vendor,block_pair);
+int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                    const int first_gpu_id, const int gpu_mode,
+                    const double particle_split, const int t_per_atom,
+                    const double user_cell_size, char *opencl_config,
+                    const int ocl_platform, char *device_type_flags,
+                    const int block_pair) {
+  return global_device.init_device(world,replica,ngpu,first_gpu_id,gpu_mode,
+                                   particle_split,t_per_atom,user_cell_size,
+                                   opencl_config,ocl_platform,
+                                   device_type_flags,block_pair);
 }
 
 void lmp_clear_device() {
@@ -780,8 +1042,16 @@ void lmp_clear_device() {
 }
 
 double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                      double **vatom, double *virial, double &ecoul) {
-  return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul);
+                      double **vatom, double *virial, double &ecoul,
+                      int &error_flag) {
+  return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul,error_flag);
+}
+
+double lmp_gpu_update_bin_size(const double subx, const double suby,
+                               const double subz, const int nlocal,
+                               const double cut) {
+  return global_device._neighbor_shared.update_cell_size(subx, suby,
+                                                         subz, nlocal, cut);
 }
 
 bool lmp_gpu_config(const std::string &category, const std::string &setting)
diff --git a/lib/gpu/lal_device.cu b/lib/gpu/lal_device.cu
index afc7a0b988..61341964b2 100644
--- a/lib/gpu/lal_device.cu
+++ b/lib/gpu/lal_device.cu
@@ -26,20 +26,30 @@ __kernel void kernel_zero(__global int *restrict mem,
 }
 
 __kernel void kernel_info(__global int *info) {
-  info[0]=ARCH;
-  info[1]=MEM_THREADS;
-  info[2]=WARP_SIZE;
-  info[3]=THREADS_PER_ATOM;
-  info[4]=PPPM_MAX_SPLINE;
-  info[5]=PPPM_BLOCK_1D;
-  info[6]=BLOCK_PAIR;
-  info[7]=MAX_SHARED_TYPES;
-  info[8]=BLOCK_CELL_2D;
-  info[9]=BLOCK_CELL_ID;
-  info[10]=BLOCK_NBOR_BUILD;
-  info[11]=BLOCK_BIO_PAIR;
-  info[12]=MAX_BIO_SHARED_TYPES;
-  info[13]=THREADS_PER_CHARGE;
-  info[14]=BLOCK_ELLIPSE;
-}
+  #ifdef __CUDA_ARCH__
+  info[0]=__CUDA_ARCH__;
+  #else
+  info[0]=0;
+  #endif
+  info[1]=CONFIG_ID;
+  info[2]=SIMD_SIZE;
+  info[3]=MEM_THREADS;
+  info[4]=SHUFFLE_AVAIL;
+  info[5]=FAST_MATH;
 
+  info[6]=THREADS_PER_ATOM;
+  info[7]=THREADS_PER_CHARGE;
+  info[8]=THREADS_PER_THREE;
+
+  info[9]=BLOCK_PAIR;
+  info[10]=BLOCK_BIO_PAIR;
+  info[11]=BLOCK_ELLIPSE;
+  info[12]=PPPM_BLOCK_1D;
+  info[13]=BLOCK_NBOR_BUILD;
+  info[14]=BLOCK_CELL_2D;
+  info[15]=BLOCK_CELL_ID;
+
+  info[16]=MAX_SHARED_TYPES;
+  info[17]=MAX_BIO_SHARED_TYPES;
+  info[18]=PPPM_MAX_SPLINE;
+}
diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h
index 21bd039c42..1db6ae3127 100644
--- a/lib/gpu/lal_device.h
+++ b/lib/gpu/lal_device.h
@@ -39,22 +39,23 @@ class Device {
 
   /// Initialize the device for use by this process
   /** Sets up a per-device MPI communicator for load balancing and initializes
-    * the device (>=first_gpu and <=last_gpu) that this proc will be using
+    * the device (ngpu starting at first_gpu_id) that this proc will be using
     * Returns:
     * -  0 if successful
     * - -2 if GPU not found
     * - -4 if GPU library not compiled for GPU
     * - -6 if GPU could not be initialized for use
     * - -7 if accelerator sharing is not currently allowed on system
-    * - -11 if vendor_string has the wrong number of parameters **/
-  int init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
-                  const int last_gpu, const int gpu_mode,
-                  const double particle_split, const int nthreads,
-                  const int t_per_atom, const double cell_size,
-                  char *vendor_string, const int block_pair);
+    * - -11 if config_string has the wrong number of parameters **/
+  int init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                  const int first_gpu_id, const int gpu_mode,
+                  const double particle_split, const int t_per_atom,
+                  const double user_cell_size, char *config_string,
+                  const int ocl_platform, char *device_type_flags,
+                  const int block_pair);
 
   /// Initialize the device for Atom storage
-  /** \param charge True if charges need to be stored 
+  /** \param charge True if charges need to be stored
     * \param rot True if quaternions need to be stored
     * \param nlocal Total number of local particles to allocate memory for
     * \param nall Total number of local+ghost particles
@@ -94,10 +95,11 @@ class Device {
     *                 1 if gpu_nbor is true, and host needs a half nbor list,
     *                 2 if gpu_nbor is true, and host needs a full nbor list
     * \param max_nbors Initial number of rows in the neighbor matrix
-    * \param cell_size cutoff+skin
+    * \param cutoff cutoff+skin
     * \param pre_cut True if cutoff test will be performed in separate kernel
     *                than the force kernel
     * \param threads_per_atom value to be used by the neighbor list only
+    * \param ilist_map true if ilist mapping data structures used (3-body)
     *
     * Returns:
     * -  0 if successful
@@ -108,8 +110,9 @@ class Device {
   int init_nbor(Neighbor *nbor, const int nlocal,
                 const int host_nlocal, const int nall,
                 const int maxspecial, const int gpu_host,
-                const int max_nbors, const double cell_size,
-                const bool pre_cut, const int threads_per_atom);
+                const int max_nbors, const double cutoff,
+                const bool pre_cut, const int threads_per_atom,
+                const bool ilist_map = false);
 
   /// Output a message for pair_style acceleration with device stats
   void init_message(FILE *screen, const char *name,
@@ -161,13 +164,16 @@ class Device {
 
   /// Add "answers" (force,energies,etc.) into LAMMPS structures
   inline double fix_gpu(double **f, double **tor, double *eatom,
-                        double **vatom, double *virial, double &ecoul) {
+                        double **vatom, double *virial, double &ecoul,
+                        int &error_flag) {
+    error_flag=0;
     atom.data_unavail();
     if (ans_queue.empty()==false) {
       stop_host_timer();
       double evdw=0.0;
       while (ans_queue.empty()==false) {
-        evdw+=ans_queue.front()->get_answers(f,tor,eatom,vatom,virial,ecoul);
+        evdw+=ans_queue.front()->get_answers(f,tor,eatom,vatom,virial,ecoul,
+                                             error_flag);
         ans_queue.pop();
       }
       return evdw;
@@ -195,8 +201,6 @@ class Device {
 
   /// Return the number of procs sharing a device (size of device communicator)
   inline int procs_per_gpu() const { return _procs_per_gpu; }
-  /// Return the number of threads per proc
-  inline int num_threads() const { return _nthreads; }
   /// My rank within all processes
   inline int world_me() const { return _world_me; }
   /// Total number of processes
@@ -228,45 +232,49 @@ class Device {
   /// True if device is being timed
   inline bool time_device() const { return _time_device; }
 
+  /// Accelerator device configuration id
+  inline int config_id() const { return _config_id; }
+  /// Number of threads executing concurrently on same multiproc
+  inline int simd_size() const { return _simd_size; }
   /// Return the number of threads accessing memory simulatenously
   inline int num_mem_threads() const { return _num_mem_threads; }
+  /// 1 if horizontal vector operations enabled, 0 otherwise
+  inline int shuffle_avail() const { return _shuffle_avail; }
+  /// For OpenCL, 0 if fast-math options disabled, 1 enabled
+  inline int fast_math() const { return _fast_math; }
+
   /// Return the number of threads per atom for pair styles
   inline int threads_per_atom() const { return _threads_per_atom; }
   /// Return the number of threads per atom for pair styles using charge
   inline int threads_per_charge() const { return _threads_per_charge; }
+  /// Return the number of threads per atom for 3-body pair styles
+  inline int threads_per_three() const { return _threads_per_three; }
+
   /// Return the min of the pair block size or the device max block size
   inline int pair_block_size() const { return _block_pair; }
-  /// Return the maximum number of atom types that can be used with shared mem
-  inline int max_shared_types() const { return _max_shared_types; }
-  /// Return the maximum order for PPPM splines
-  inline int pppm_max_spline() const { return _pppm_max_spline; }
-  /// Return the block size for PPPM kernels
-  inline int pppm_block() const { return _pppm_block; }
-  /// Return the block size for neighbor binning
-  inline int block_cell_2d() const { return _block_cell_2d; }
-  /// Return the block size for atom mapping for neighbor builds
-  inline int block_cell_id() const { return _block_cell_id; }
-  /// Return the block size for neighbor build kernel
-  inline int block_nbor_build() const { return _block_nbor_build; }
   /// Return the block size for "bio" pair styles
   inline int block_bio_pair() const { return _block_bio_pair; }
   /// Return the block size for "ellipse" pair styles
   inline int block_ellipse() const { return _block_ellipse; }
+  /// Return the block size for PPPM kernels
+  inline int pppm_block() const { return _pppm_block; }
+  /// Return the block size for neighbor build kernel
+  inline int block_nbor_build() const { return _block_nbor_build; }
+  /// Return the block size for neighbor binning
+  inline int block_cell_2d() const { return _block_cell_2d; }
+  /// Return the block size for atom mapping for neighbor builds
+  inline int block_cell_id() const { return _block_cell_id; }
+
+  /// Return the maximum number of atom types that can be used with shared mem
+  inline int max_shared_types() const { return _max_shared_types; }
   /// Return the maximum number of atom types for shared mem with "bio" styles
   inline int max_bio_shared_types() const { return _max_bio_shared_types; }
+  /// Return the maximum order for PPPM splines
+  inline int pppm_max_spline() const { return _pppm_max_spline; }
+
   /// Architecture gpu code compiled for (returns 0 for OpenCL)
   inline double ptx_arch() const { return _ptx_arch; }
-  /// Number of threads executing concurrently on same multiproc
-  inline int warp_size() const { return _warp_size; }
-
-  // -------------------- SHARED DEVICE ROUTINES --------------------
-  // Perform asynchronous zero of integer array
-  void zero(UCL_D_Vec<int> &mem, const int numel) {
-    int num_blocks=static_cast<int>(ceil(static_cast<double>(numel)/
-                                    _block_pair));
-    k_zero.set_size(num_blocks,_block_pair);
-    k_zero.run(&mem,&numel);
-  }
+  inline void set_simd_size(int simd_sz) { _simd_size = simd_sz; }
 
   // -------------------------- DEVICE DATA -------------------------
 
@@ -304,35 +312,7 @@ class Device {
   }
 
   inline std::string compile_string() { return _ocl_compile_string; }
-
- private:
-  std::queue<Answer<numtyp,acctyp> *> ans_queue;
-  int _init_count;
-  bool _device_init, _host_timer_started, _time_device;
-  MPI_Comm _comm_world, _comm_replica, _comm_gpu;
-  int _procs_per_gpu, _gpu_rank, _world_me, _world_size, _replica_me,
-      _replica_size;
-  int _gpu_mode, _first_device, _last_device, _platform_id, _nthreads;
-  double _particle_split;
-  double _cpu_full;
-  double _ptx_arch;
-  double _cell_size; // -1 if the cutoff is used
-
-  int _num_mem_threads, _warp_size, _threads_per_atom, _threads_per_charge;
-  int _pppm_max_spline, _pppm_block;
-  int _block_pair, _block_ellipse, _max_shared_types;
-  int _block_cell_2d, _block_cell_id, _block_nbor_build;
-  int _block_bio_pair, _max_bio_shared_types;
-
-  UCL_Program *dev_program;
-  UCL_Kernel k_zero, k_info;
-  bool _compiled;
-  int compile_kernels();
-
-  int _data_in_estimate, _data_out_estimate;
-
-  std::string _ocl_vendor_name, _ocl_vendor_string, _ocl_compile_string;
-  int set_ocl_params(char *);
+  inline std::string ocl_config_name() { return _ocl_config_name; }
 
   template <class t>
   inline std::string toa(const t& in) {
@@ -342,6 +322,34 @@ class Device {
     return o.str();
   }
 
+ private:
+  std::queue<Answer<numtyp,acctyp> *> ans_queue;
+  int _init_count;
+  bool _device_init, _host_timer_started, _time_device;
+  MPI_Comm _comm_world, _comm_replica, _comm_gpu;
+  int _procs_per_gpu, _gpu_rank, _world_me, _world_size, _replica_me,
+      _replica_size;
+  int _gpu_mode, _first_device, _last_device, _platform_id;
+  double _particle_split;
+  double _cpu_full;
+  double _ptx_arch;
+  double _user_cell_size; // -1 if the cutoff is used
+
+  int _config_id, _simd_size, _num_mem_threads, _shuffle_avail, _fast_math;
+  int _threads_per_atom, _threads_per_charge, _threads_per_three;
+  int _block_pair, _block_bio_pair, _block_ellipse;
+  int _pppm_block, _block_nbor_build, _block_cell_2d, _block_cell_id;
+  int _max_shared_types, _max_bio_shared_types, _pppm_max_spline;
+
+  UCL_Program *dev_program;
+  UCL_Kernel k_zero, k_info;
+  bool _compiled;
+  int compile_kernels();
+
+  int _data_in_estimate, _data_out_estimate;
+
+  std::string _ocl_config_name, _ocl_config_string, _ocl_compile_string;
+  int set_ocl_params(std::string, std::string);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp
index b0929e2ffb..ffdeb41ca8 100644
--- a/lib/gpu/lal_dipole_lj.cpp
+++ b/lib/gpu/lal_dipole_lj.cpp
@@ -125,20 +125,9 @@ double DipoleLJT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DipoleLJT::loop(const bool _eflag, const bool _vflag) {
+int DipoleLJT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -165,6 +154,7 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class DipoleLJ<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_dipole_lj.cu b/lib/gpu/lal_dipole_lj.cu
index a3ed0d8d40..cbe68ff692 100644
--- a/lib/gpu/lal_dipole_lj.cu
+++ b/lib/gpu/lal_dipole_lj.cu
@@ -31,106 +31,178 @@ _texture_2d( mu_tex,int4);
 #define mu_tex mu_
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid,      \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[8][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=tor.x;                                                  \
-    red_acc[4][tid]=tor.y;                                                  \
-    red_acc[5][tid]=tor.z;                                                  \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<6; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z,       \
+                     tor.x, tor.y, tor.z);                                  \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    tor.x=red_acc[3][tid];                                                  \
-    tor.y=red_acc[4][tid];                                                  \
-    tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      red_acc[7][tid]=ecoul;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<8; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
-      ecoul=red_acc[7][tid];                                                \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#if (EVFLAG == 1)
+
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    ans[ii]=f;                                                              \
+    ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
   }
 
 #endif
+#endif
 
 __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
                           const __global numtyp4 *restrict lj1,
@@ -151,6 +223,9 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -160,22 +235,19 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -305,7 +377,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < lj1[mtype].w) {
             e = qtmp*qj*rinv;
@@ -324,7 +396,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -335,9 +407,9 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
 __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
@@ -361,33 +433,33 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -518,7 +590,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0;
           if (rsq < lj1[mtype].w) {
             e = qtmp*qj*rinv;
@@ -537,7 +609,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -548,8 +620,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_dipole_lj.h b/lib/gpu/lal_dipole_lj.h
index bd312324c6..395a7472ba 100644
--- a/lib/gpu/lal_dipole_lj.h
+++ b/lib/gpu/lal_dipole_lj.h
@@ -77,7 +77,7 @@ class DipoleLJ : public BaseDipole<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_lj_ext.cpp b/lib/gpu/lal_dipole_lj_ext.cpp
index 0a94969c8b..90c9935913 100644
--- a/lib/gpu/lal_dipole_lj_ext.cpp
+++ b/lib/gpu/lal_dipole_lj_ext.cpp
@@ -57,7 +57,7 @@ int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e);
 
@@ -76,7 +76,7 @@ int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e);
 
diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp
index dcf95bb126..6b40ffaa11 100644
--- a/lib/gpu/lal_dipole_lj_sf.cpp
+++ b/lib/gpu/lal_dipole_lj_sf.cpp
@@ -125,20 +125,9 @@ double DipoleLJSFT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
+int DipoleLJSFT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -165,6 +154,7 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class DipoleLJSF<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_dipole_lj_sf.cu b/lib/gpu/lal_dipole_lj_sf.cu
index 8032ae82ed..717d8959ba 100644
--- a/lib/gpu/lal_dipole_lj_sf.cu
+++ b/lib/gpu/lal_dipole_lj_sf.cu
@@ -32,106 +32,178 @@ _texture_2d( mu_tex,int4);
 #define mu_tex mu_
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid,      \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[8][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=tor.x;                                                  \
-    red_acc[4][tid]=tor.y;                                                  \
-    red_acc[5][tid]=tor.z;                                                  \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<6; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z,       \
+                     tor.x, tor.y, tor.z);                                  \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    tor.x=red_acc[3][tid];                                                  \
-    tor.y=red_acc[4][tid];                                                  \
-    tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      red_acc[7][tid]=ecoul;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<8; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
-      ecoul=red_acc[7][tid];                                                \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#if (EVFLAG == 1)
+
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    ans[ii]=f;                                                              \
+    ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
   }
 
 #endif
+#endif
 
 __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict lj1,
@@ -152,6 +224,9 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -161,22 +236,19 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -333,7 +405,7 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < lj1[mtype].w) {
             numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
@@ -357,7 +429,7 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -367,9 +439,9 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
 __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
@@ -394,33 +466,33 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -576,7 +648,7 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < lj1[mtype].w) {
             numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
@@ -600,7 +672,7 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -611,8 +683,8 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_dipole_lj_sf.h b/lib/gpu/lal_dipole_lj_sf.h
index ae73508065..088d8df03e 100644
--- a/lib/gpu/lal_dipole_lj_sf.h
+++ b/lib/gpu/lal_dipole_lj_sf.h
@@ -77,7 +77,7 @@ class DipoleLJSF : public BaseDipole<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_lj_sf_ext.cpp b/lib/gpu/lal_dipole_lj_sf_ext.cpp
index 3626e8305e..0879702887 100644
--- a/lib/gpu/lal_dipole_lj_sf_ext.cpp
+++ b/lib/gpu/lal_dipole_lj_sf_ext.cpp
@@ -57,7 +57,7 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPLSFMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                         host_lj4, special_lj, inum, nall, 300,
+                         host_lj4, special_lj, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e);
 
@@ -76,7 +76,7 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPLSFMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                           special_lj, inum, nall, 300, maxspecial,
+                           special_lj, inum, nall, max_nbors, maxspecial,
                            cell_size, gpu_split, screen, host_cut_ljsq,
                            host_cut_coulsq, host_special_coul, qqrd2e);
 
diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp
index 9648e9b15e..5531fa0dc9 100644
--- a/lib/gpu/lal_dipole_long_lj.cpp
+++ b/lib/gpu/lal_dipole_long_lj.cpp
@@ -128,20 +128,9 @@ double DipoleLongLJT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
+int DipoleLongLJT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -149,8 +138,8 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -168,6 +157,7 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class DipoleLongLJ<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_dipole_long_lj.cu b/lib/gpu/lal_dipole_long_lj.cu
index 3aafba43aa..407b63f93e 100644
--- a/lib/gpu/lal_dipole_long_lj.cu
+++ b/lib/gpu/lal_dipole_long_lj.cu
@@ -31,106 +31,178 @@ _texture_2d( mu_tex,int4);
 #define mu_tex mu_
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid,      \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[8][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=tor.x;                                                  \
-    red_acc[4][tid]=tor.y;                                                  \
-    red_acc[5][tid]=tor.z;                                                  \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<6; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z,       \
+                     tor.x, tor.y, tor.z);                                  \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    tor.x=red_acc[3][tid];                                                  \
-    tor.y=red_acc[4][tid];                                                  \
-    tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      red_acc[7][tid]=ecoul;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<8; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
-      ecoul=red_acc[7][tid];                                                \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#if (EVFLAG == 1)
+
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    ans[ii]=f;                                                              \
+    ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
   }
 
 #endif
+#endif
 
 #define MY_PIS (acctyp)1.77245385090551602729
 
@@ -154,6 +226,9 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -163,17 +238,15 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   numtyp pre1 = numtyp(2.0) * g_ewald / MY_PIS;
   numtyp pre2 = numtyp(4.0) * (g_ewald*g_ewald*g_ewald) / MY_PIS;
@@ -182,7 +255,6 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -352,7 +424,7 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
         tor.y+=qqrd2e*ticoul.y;
         tor.z+=qqrd2e*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) {
             e = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
@@ -368,7 +440,7 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -379,9 +451,9 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
 __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
@@ -406,26 +478,27 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -436,7 +509,6 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -606,7 +678,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
         tor.y+=qqrd2e*ticoul.y;
         tor.z+=qqrd2e*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) {
             e = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
@@ -622,7 +694,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -633,8 +705,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_dipole_long_lj.h b/lib/gpu/lal_dipole_long_lj.h
index 77e22a10a7..c8f37efd2b 100644
--- a/lib/gpu/lal_dipole_long_lj.h
+++ b/lib/gpu/lal_dipole_long_lj.h
@@ -77,7 +77,7 @@ class DipoleLongLJ : public BaseDipole<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_long_lj_ext.cpp b/lib/gpu/lal_dipole_long_lj_ext.cpp
index b2751e8a82..fd61706ba9 100644
--- a/lib/gpu/lal_dipole_long_lj_ext.cpp
+++ b/lib/gpu/lal_dipole_long_lj_ext.cpp
@@ -58,7 +58,7 @@ int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPLJMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPLJMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp
index c5cbc7eb53..f890fb53a3 100644
--- a/lib/gpu/lal_dpd.cpp
+++ b/lib/gpu/lal_dpd.cpp
@@ -52,15 +52,31 @@ int DPDT::init(const int ntypes,
                const int max_nbors, const int maxspecial,
                const double cell_size,
                const double gpu_split, FILE *_screen) {
+  const int max_shared_types=this->device->max_shared_types();
+
+  int onetype=0;
+  #ifdef USE_OPENCL
+  if (maxspecial==0)
+    for (int i=1; i<ntypes; i++)
+      for (int j=i; j<ntypes; j++)
+        if (host_cutsq[i][j]>0) {
+          if (onetype>0)
+            onetype=-1;
+          else if (onetype==0)
+            onetype=i*max_shared_types+j;
+        }
+  if (onetype<0) onetype=0;
+  #endif
+
   int success;
-  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,_screen,dpd,"k_dpd");
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
+                            gpu_split,_screen,dpd,"k_dpd",onetype);
   if (success!=0)
     return success;
 
   // If atom type constants fit in shared memory use fast kernel
   int lj_types=ntypes;
   shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
   if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
     lj_types=max_shared_types;
     shared_types=true;
@@ -117,20 +133,9 @@ double DPDT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DPDT::loop(const bool _eflag, const bool _vflag) {
+int DPDT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -138,8 +143,8 @@ void DPDT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq,
@@ -155,6 +160,7 @@ void DPDT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template <class numtyp, class acctyp>
diff --git a/lib/gpu/lal_dpd.cu b/lib/gpu/lal_dpd.cu
index a29e04fc7f..2794110a92 100644
--- a/lib/gpu/lal_dpd.cu
+++ b/lib/gpu/lal_dpd.cu
@@ -179,16 +179,19 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -249,14 +252,14 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           // unshifted eng of conservative term:
           // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
           // eng shifted to 0.0 at cutoff
           numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd;
           energy+=factor_dpd*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -267,9 +270,9 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
@@ -289,6 +292,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
   if (tid<4)
@@ -296,25 +300,36 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp coeffx=coeff_in[ONETYPE].x;
+  const numtyp coeffy=coeff_in[ONETYPE].y;
+  const numtyp coeffz=coeff_in[ONETYPE].z;
+  const numtyp coeffw=coeff_in[ONETYPE].w;
+  const numtyp cutsq_p=cutsq[ONETYPE];
+  #endif
+
+  int n_stride;
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
+    #endif
     numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i];
     int itag=iv.w;
 
@@ -322,11 +337,16 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
       int j=dev_packed[nbor];
+      #ifndef ONETYPE
       factor_dpd = sp_lj[sbmask(j)];
       j &= NEIGHMASK;
+      #endif
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int mtype=itype+jx.w;
+      const numtyp cutsq_p=cutsq[mtype];
+      #endif
       numtyp4 jv; fetch4(jv,j,vel_tex); //v_[j];
       int jtag=jv.w;
 
@@ -336,7 +356,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<cutsq[mtype]) {
+      if (rsq<cutsq_p) {
         numtyp r=ucl_sqrt(rsq);
         if (r < EPSILON) continue;
 
@@ -345,7 +365,10 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
         numtyp delvy = iv.y - jv.y;
         numtyp delvz = iv.z - jv.z;
         numtyp dot = delx*delvx + dely*delvy + delz*delvz;
-        numtyp wd = (numtyp)1.0 - r/coeff[mtype].w;
+        #ifndef ONETYPE
+        const numtyp coeffw=coeff[mtype].w;
+        #endif
+        numtyp wd = (numtyp)1.0 - r/coeffw;
 
         unsigned int tag1=itag, tag2=jtag;
         if (tag1 > tag2) {
@@ -359,24 +382,37 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
         // drag force = -gamma * wd^2 * (delx dot delv) / r
         // random force = sigma * wd * rnd * dtinvsqrt;
 
+        #ifndef ONETYPE
+        const numtyp coeffx=coeff[mtype].x;
+        const numtyp coeffy=coeff[mtype].y;
+        const numtyp coeffz=coeff[mtype].z;
+        #endif
         numtyp force = (numtyp)0.0;
-        if (!tstat_only) force = coeff[mtype].x*wd;
-        force -= coeff[mtype].y*wd*wd*dot*rinv;
-        force += coeff[mtype].z*wd*randnum*dtinvsqrt;
+        if (!tstat_only) force = coeffx*wd;
+        force -= coeffy*wd*wd*dot*rinv;
+        force += coeffz*wd*randnum*dtinvsqrt;
+        #ifndef ONETYPE
         force*=factor_dpd*rinv;
+        #else
+        force*=rinv;
+        #endif
 
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           // unshifted eng of conservative term:
           // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
           // eng shifted to 0.0 at cutoff
-          numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd;
+          numtyp e = (numtyp)0.5*coeffx*coeffw * wd*wd;
+          #ifndef ONETYPE
           energy+=factor_dpd*e;
+          #else
+          energy+=e;
+          #endif
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -387,8 +423,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_dpd.h b/lib/gpu/lal_dpd.h
index 3c36c39e05..be93d988a3 100644
--- a/lib/gpu/lal_dpd.h
+++ b/lib/gpu/lal_dpd.h
@@ -78,7 +78,7 @@ class DPD : public BaseDPD<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dpd_ext.cpp b/lib/gpu/lal_dpd_ext.cpp
index d727a87319..7637ff03c0 100644
--- a/lib/gpu/lal_dpd_ext.cpp
+++ b/lib/gpu/lal_dpd_ext.cpp
@@ -55,7 +55,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
-                       host_cut, special_lj, false, inum, nall, 300,
+                       host_cut, special_lj, false, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   DPDMF.device->world_barrier();
@@ -73,7 +73,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
-                         host_cut, special_lj, false, inum, nall, 300,
+                         host_cut, special_lj, false, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen);
 
     DPDMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp
index 03479cd16a..cdafe72898 100644
--- a/lib/gpu/lal_eam.cpp
+++ b/lib/gpu/lal_eam.cpp
@@ -52,9 +52,23 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
                const int maxspecial, const double cell_size,
                const double gpu_split, FILE *_screen)
 {
+  int max_shared_types=this->device->max_shared_types();
+
+  int onetype=0;
+  #ifdef USE_OPENCL
+  for (int i=1; i<ntypes; i++)
+    if (host_type2frho[i]>=0 && host_type2frho[i]<=nfrho-1) {
+      if (onetype>0)
+        onetype=-1;
+      else if (onetype==0)
+        onetype=i*max_shared_types+i;
+    }
+  if (onetype<0) onetype=0;
+  #endif
+
   int success;
   success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
-                            gpu_split,_screen,eam,"k_eam");
+                            gpu_split,_screen,eam,"k_eam",onetype);
 
   if (success!=0)
     return success;
@@ -72,6 +86,13 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
   k_energy_fast.set_function(*(this->pair_program),"k_energy_fast");
   fp_tex.get_texture(*(this->pair_program),"fp_tex");
   fp_tex.bind_float(_fp,1);
+
+  #if defined(LAL_OCL_EV_JIT)
+  k_energy_fast_noev.set_function(*(this->pair_program_noev),"k_energy_fast");
+  #else
+  k_energy_sel = &k_energy_fast;
+  #endif
+
   _compiled_energy = true;
 
   // Initialize timers for selected GPU
@@ -88,7 +109,6 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
   int lj_types=ntypes;
   shared_types=false;
 
-  int max_shared_types=this->device->max_shared_types();
   if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
     lj_types=max_shared_types;
     shared_types=true;
@@ -260,6 +280,9 @@ void EAMT::clear() {
   if (_compiled_energy) {
     k_energy_fast.clear();
     k_energy.clear();
+    #if defined(LAL_OCL_EV_JIT)
+    k_energy_fast_noev.clear();
+    #endif
     _compiled_energy=false;
   }
 
@@ -278,11 +301,18 @@ template <class numtyp, class acctyp>
 void EAMT::compute(const int f_ago, const int inum_full, const int nlocal,
                    const int nall, double **host_x, int *host_type,
                    int *ilist, int *numj, int **firstneigh,
-                   const bool eflag, const bool vflag,
+                   const bool eflag_in, const bool vflag_in,
                    const bool eatom, const bool vatom,
                    int &host_start, const double cpu_time,
                    bool &success, void **fp_ptr) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
 
   if (this->device->time_device()) {
     // Put time from the second part to the total time_pair
@@ -346,12 +376,20 @@ void EAMT::compute(const int f_ago, const int inum_full, const int nlocal,
 template <class numtyp, class acctyp>
 int** EAMT::compute(const int ago, const int inum_full, const int nall,
                     double **host_x, int *host_type, double *sublo,
-                    double *subhi, tagint *tag, int **nspecial, tagint **special,
-                    const bool eflag, const bool vflag, const bool eatom,
+                    double *subhi, tagint *tag, int **nspecial,
+                    tagint **special, const bool eflag_in,
+                    const bool vflag_in, const bool eatom,
                     const bool vatom, int &host_start, int **ilist, int **jnum,
                     const double cpu_time, bool &success, int &inum,
                     void **fp_ptr) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
 
   if (this->device->time_device()) {
     // Put time from the second part to the total time_pair
@@ -430,9 +468,9 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag,
 
   loop2(eflag,vflag);
   if (ilist == nullptr)
-    this->ans->copy_answers(eflag,vflag,eatom,vatom);
+    this->ans->copy_answers(eflag,vflag,eatom,vatom, this->ans->inum());
   else
-    this->ans->copy_answers(eflag,vflag,eatom,vatom, ilist);
+    this->ans->copy_answers(eflag,vflag,eatom,vatom, ilist, this->ans->inum());
 
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
@@ -442,20 +480,9 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag,
 // Calculate per-atom energies and forces
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void EAMT::loop(const bool _eflag, const bool _vflag) {
+int EAMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -464,13 +491,18 @@ void EAMT::loop(const bool _eflag, const bool _vflag) {
   this->time_pair.start();
 
   if (shared_types) {
-    this->k_energy_fast.set_size(GX,BX);
-    this->k_energy_fast.run(&this->atom->x, &type2rhor_z2r, &type2frho,
-                            &rhor_spline2, &frho_spline1,&frho_spline2,
-                            &this->nbor->dev_nbor,  &this->_nbor_data->begin(),
-                            &_fp, &this->ans->engv, &eflag, &ainum,
-                            &nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho,
-                            &_rhomax, &_nrho, &_nr, &this->_threads_per_atom);
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_energy_sel = &k_energy_fast;
+    else k_energy_sel = &k_energy_fast_noev;
+    #endif
+
+    k_energy_sel->set_size(GX,BX);
+    k_energy_sel->run(&this->atom->x, &type2rhor_z2r, &type2frho,
+                      &rhor_spline2, &frho_spline1,&frho_spline2,
+                      &this->nbor->dev_nbor,  &this->_nbor_data->begin(),
+                      &_fp, &this->ans->engv, &eflag, &ainum,
+                      &nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho,
+                      &_rhomax, &_nrho, &_nr, &this->_threads_per_atom);
   } else {
     this->k_energy.set_size(GX,BX);
     this->k_energy.run(&this->atom->x, &type2rhor_z2r, &type2frho,
@@ -482,6 +514,7 @@ void EAMT::loop(const bool _eflag, const bool _vflag) {
   }
 
   this->time_pair.stop();
+  return ainum;
 }
 
 // ---------------------------------------------------------------------------
@@ -510,8 +543,8 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) {
   this->time_pair2.start();
 
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &_fp, &type2rhor_z2r,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &_fp, &type2rhor_z2r,
                           &rhor_spline1, &z2r_spline1, &z2r_spline2,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
diff --git a/lib/gpu/lal_eam.cu b/lib/gpu/lal_eam.cu
index b22ce7b575..3955f3cc8a 100644
--- a/lib/gpu/lal_eam.cu
+++ b/lib/gpu/lal_eam.cu
@@ -36,6 +36,16 @@ _texture( z2r_sp1_tex,int4);
 _texture( z2r_sp2_tex,int4);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define fp_tex fp_
+#define rhor_sp1_tex rhor_spline1
+#define rhor_sp2_tex rhor_spline2
+#define frho_sp1_tex frho_spline1
+#define frho_sp2_tex frho_spline2
+#define z2r_sp1_tex z2r_spline1
+#define z2r_sp2_tex z2r_spline2
+#endif
+
 #else
 
 #define pos_tex x_
@@ -52,30 +62,33 @@ _texture( z2r_sp2_tex,int4);
 #define MIN(A,B) ((A) < (B) ? (A) : (B))
 #define MAX(A,B) ((A) > (B) ? (A) : (B))
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
+
+#define local_allocate_store_energy_fp()                                    \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,           \
-                        eflag,vflag,engv,rdrho,nrho,i,rhomax)               \
+                        eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho)         \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=rho;                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s)                                                       \
          red_acc[tid] += red_acc[tid+s];                                    \
       }                                                                     \
       rho=red_acc[tid];                                                     \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     numtyp p = rho*rdrho + (numtyp)1.0;                                     \
     int m=p;                                                                \
     m = MAX(1,MIN(m,nrho-1));                                               \
     p -= m;                                                                 \
     p = MIN(p,(numtyp)1.0);                                                 \
-    int index = type2frho[itype]*(nrho+1)+m;                                \
+    int index = tfrho*(nrho+1)+m;                                           \
     numtyp4 coeff; fetch4(coeff,index,frho_sp1_tex);                        \
     numtyp fp = (coeff.x*p + coeff.y)*p + coeff.z;                          \
     fp_[i]=fp;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       fetch4(coeff,index,frho_sp2_tex);                                     \
       energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;             \
       if (rho > rhomax) energy += fp*(rho-rhomax);                          \
@@ -83,15 +96,18 @@ _texture( z2r_sp2_tex,int4);
     }                                                                       \
   }
 
+#define local_allocate_store_answers_eam()                                  \
+    __local acctyp red_acc[6][BLOCK_PAIR];
+
 #define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom,     \
                       offset, elag, vflag, ans, engv)                       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
     red_acc[0][tid]=f.x;                                                    \
     red_acc[1][tid]=f.y;                                                    \
     red_acc[2][tid]=f.z;                                                    \
     red_acc[3][tid]=energy;                                                 \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         for (int r=0; r<4; r++)                                             \
           red_acc[r][tid] += red_acc[r][tid+s];                             \
@@ -101,10 +117,12 @@ _texture( z2r_sp2_tex,int4);
     f.y=red_acc[1][tid];                                                    \
     f.z=red_acc[2][tid];                                                    \
     energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
+      simdsync();                                                           \
       for (int r=0; r<6; r++)                                               \
         red_acc[r][tid]=virial[r];                                          \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
+        simdsync();                                                         \
         if (offset < s) {                                                   \
           for (int r=0; r<6; r++)                                           \
             red_acc[r][tid] += red_acc[r][tid+s];                           \
@@ -114,13 +132,13 @@ _texture( z2r_sp2_tex,int4);
         virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       engv[ei]+=energy*(acctyp)0.5;                                         \
       ei+=inum;                                                             \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         engv[ei]=virial[i]*(acctyp)0.5;                                     \
         ei+=inum;                                                           \
@@ -131,53 +149,57 @@ _texture( z2r_sp2_tex,int4);
 
 #else
 
+#define local_allocate_store_energy_fp()
+
 #define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,           \
-                        eflag,vflag,engv,rdrho,nrho,i,rhomax)               \
+                        eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho)         \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1)                           \
-        rho += shfl_xor(rho, s, t_per_atom);                                \
+      rho += shfl_down(rho, s, t_per_atom);                                 \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     numtyp p = rho*rdrho + (numtyp)1.0;                                     \
     int m=p;                                                                \
     m = MAX(1,MIN(m,nrho-1));                                               \
     p -= m;                                                                 \
     p = MIN(p,(numtyp)1.0);                                                 \
-    int index = type2frho[itype]*(nrho+1)+m;                                \
+    int index = tfrho*(nrho+1)+m;                                           \
     numtyp4 coeff; fetch4(coeff,index,frho_sp1_tex);                        \
     numtyp fp = (coeff.x*p + coeff.y)*p + coeff.z;                          \
     fp_[i]=fp;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       fetch4(coeff,index,frho_sp2_tex);                                     \
       energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;             \
       if (rho > rhomax) energy += fp*(rho-rhomax);                          \
-      engv[ii]=energy;                                          \
+      engv[ii]=energy;                                                      \
     }                                                                       \
   }
 
+#define local_allocate_store_answers_eam()
+
 #define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom,     \
                           offset, eflag, vflag, ans, engv)                  \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+      f.x += shfl_down(f.x, s, t_per_atom);                                 \
+      f.y += shfl_down(f.y, s, t_per_atom);                                 \
+      f.z += shfl_down(f.z, s, t_per_atom);                                 \
+      if (EVFLAG) energy += shfl_down(energy, s, t_per_atom);               \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+        for (int r=0; r<6; r++)                                             \
+          virial[r] += shfl_down(virial[r], s, t_per_atom);                 \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       engv[ei]+=energy*(acctyp)0.5;                                         \
       ei+=inum;                                                             \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         engv[ei]=virial[i]*(acctyp)0.5;                                     \
         ei+=inum;                                                           \
@@ -203,21 +225,23 @@ __kernel void k_energy(const __global numtyp4 *restrict x_,
                        const numtyp rdr, const numtyp rdrho,
                        const numtyp rhomax, const int nrho,
                        const int nr, const int t_per_atom) {
-  int tid, ii, offset;
+  int tid, ii, offset, i, itype;
   atom_info(t_per_atom,ii,tid,offset);
 
+  int n_stride;
+  local_allocate_store_energy_fp();
+
   acctyp rho = (acctyp)0;
-  acctyp energy = (acctyp)0;
+  acctyp energy;
+  if (EVFLAG && eflag) energy=(acctyp)0;
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    __local int n_stride;
+    int nbor, nbor_end, numj;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
-    int itype=ix.w;
+    itype=ix.w;
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
@@ -245,10 +269,10 @@ __kernel void k_energy(const __global numtyp4 *restrict x_,
         rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
       }
     } // for nbor
-
-    store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
-        eflag,vflag,engv,rdrho,nrho,i,rhomax);
   } // if ii
+  const numtyp tfrho=type2frho[itype];
+  store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
+                  eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho);
 }
 
 __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
@@ -267,34 +291,41 @@ __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
                             const numtyp rdrho, const numtyp rhomax,
                             const int nrho, const int nr,
                             const int t_per_atom) {
-  int tid, ii, offset;
+  int tid, ii, offset, i, itype;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local int type2frho[MAX_SHARED_TYPES];
-
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     type2rhor_z2r[tid]=type2rhor_z2r_in[tid];
   }
-
   if (tid<MAX_SHARED_TYPES) {
     type2frho[tid]=type2frho_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp type2rhor_z2rx=
+    type2rhor_z2r_in[ONETYPE*MAX_SHARED_TYPES+ONETYPE].x;
+  const numtyp tfrho=type2frho_in[ONETYPE];
+  #endif
+
+  int n_stride;
+  local_allocate_store_energy_fp();
 
   acctyp rho = (acctyp)0;
-  acctyp energy = (acctyp)0;
-
-  __syncthreads();
+  acctyp energy;
+  if (EVFLAG && eflag) energy=(acctyp)0;
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    __local int n_stride;
+    int nbor, nbor_end, numj;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
-    int itype=ix.w;
+    #ifndef ONETYPE
+    itype=ix.w;
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
@@ -315,17 +346,23 @@ __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
         p -= m;
         p = MIN(p,(numtyp)1.0);
 
+        #ifndef ONETYPE
         int jtype=fast_mul((int)MAX_SHARED_TYPES,jx.w);
         int mtype = jtype+itype;
         int index = type2rhor_z2r[mtype].x*(nr+1)+m;
+        #else
+        int index = type2rhor_z2rx*(nr+1)+m;
+        #endif
         numtyp4 coeff; fetch4(coeff,index,rhor_sp2_tex);
         rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
       }
     } // for nbor
-
-    store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
-                    eflag,vflag,engv,rdrho,nrho,i,rhomax);
   } // if ii
+  #ifndef ONETYPE
+  const numtyp tfrho=type2frho[itype];
+  #endif
+  store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
+                  eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho);
 }
 
 __kernel void k_eam(const __global numtyp4 *restrict x_,
@@ -345,19 +382,20 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_answers_eam();
+
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -418,10 +456,10 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += phi;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -431,10 +469,9 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                    ans,engv);
 }
 
 __kernel void k_eam_fast(const __global numtyp4 *x_,
@@ -453,40 +490,51 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
-
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     type2rhor_z2r[tid]=type2rhor_z2r_in[tid];
   }
+  __syncthreads();
+  #else
+  const int oi=ONETYPE*MAX_SHARED_TYPES+ONETYPE;
+  const numtyp type2rhor_z2rx=type2rhor_z2r_in[oi].x;
+  const numtyp type2rhor_z2ry=type2rhor_z2r_in[oi].y;
+  #endif
+
+  int n_stride;
+  local_allocate_store_answers_eam();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp ifp; fetch(ifp,i,fp_tex); //fp_[i];
+    #ifndef ONETYPE
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jw=jx.w;
       int jtype=fast_mul((int)MAX_SHARED_TYPES,jw);
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -503,20 +551,35 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
         p = MIN(p,(numtyp)1.0);
 
         numtyp4 coeff;
-        int mtype,index;
+        #ifndef ONETYPE
+        int mtype;
+        #endif
+        int index;
 
+        #ifndef ONETYPE
         mtype = itype+jw;
         index = type2rhor_z2r[mtype].x*(nr+1)+m;
+        #else
+        index = type2rhor_z2rx*(nr+1)+m;
+        #endif
         fetch4(coeff,index,rhor_sp1_tex);
         numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
 
+        #ifndef ONETYPE
         mtype = jtype+iw;
         index = type2rhor_z2r[mtype].x*(nr+1)+m;
+        #else
+        index = type2rhor_z2rx*(nr+1)+m;
+        #endif
         fetch4(coeff,index,rhor_sp1_tex);
         numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
 
+        #ifndef ONETYPE
         mtype = itype+jw;
         index = type2rhor_z2r[mtype].y*(nr+1)+m;
+        #else
+        index = type2rhor_z2ry*(nr+1)+m;
+        #endif
         fetch4(coeff,index,z2r_sp1_tex);
         numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
         fetch4(coeff,index,z2r_sp2_tex);
@@ -534,10 +597,10 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += phi;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -547,8 +610,8 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
         }
       }
     } // for nbor
-    store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                    ans,engv);
 }
 
diff --git a/lib/gpu/lal_eam.h b/lib/gpu/lal_eam.h
index fa05075883..3cbaeac0b8 100644
--- a/lib/gpu/lal_eam.h
+++ b/lib/gpu/lal_eam.h
@@ -90,7 +90,7 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
                 const bool eatom, const bool vatom);
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Kernel k_energy, k_energy_fast;
+  UCL_Kernel k_energy, k_energy_fast, k_energy_fast_noev, *k_energy_sel;
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture fp_tex;
@@ -133,8 +133,8 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
 protected:
   bool _allocated;
   int _nlocal;
-  void loop(const bool _eflag, const bool _vflag);
-  void loop2(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
+  void loop2(const bool eflag, const bool vflag);
 };
 
 }
diff --git a/lib/gpu/lal_eam_alloy_ext.cpp b/lib/gpu/lal_eam_alloy_ext.cpp
index e5f1010e76..f7c4986e68 100644
--- a/lib/gpu/lal_eam_alloy_ext.cpp
+++ b/lib/gpu/lal_eam_alloy_ext.cpp
@@ -67,7 +67,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
     init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                        host_type2frho, host_rhor_spline, host_z2r_spline,
                        host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
-                       nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
+                       nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
                        gpu_split, screen);
 
   EAMALMF.device->world_barrier();
@@ -87,7 +87,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
       init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                          host_type2frho, host_rhor_spline, host_z2r_spline,
                          host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
-                         nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
+                         nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     EAMALMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_eam_ext.cpp b/lib/gpu/lal_eam_ext.cpp
index 78f2e3c1f8..3010e0ea7f 100644
--- a/lib/gpu/lal_eam_ext.cpp
+++ b/lib/gpu/lal_eam_ext.cpp
@@ -67,7 +67,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
     init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                        host_type2frho, host_rhor_spline, host_z2r_spline,
                        host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
-                       nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
+                       nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
                        gpu_split, screen);
 
   EAMMF.device->world_barrier();
@@ -87,7 +87,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
       init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                          host_type2frho, host_rhor_spline, host_z2r_spline,
                          host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
-                         nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
+                         nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     EAMMF.device->gpu_barrier();
@@ -98,7 +98,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    EAMMF.estimate_gpu_overhead();
+    EAMMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_eam_fs_ext.cpp b/lib/gpu/lal_eam_fs_ext.cpp
index 37208e54f8..205b601562 100644
--- a/lib/gpu/lal_eam_fs_ext.cpp
+++ b/lib/gpu/lal_eam_fs_ext.cpp
@@ -67,7 +67,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
     init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                        host_type2frho, host_rhor_spline, host_z2r_spline,
                        host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
-                       nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
+                       nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
                        gpu_split, screen);
 
   EAMFSMF.device->world_barrier();
@@ -87,7 +87,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
       init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                          host_type2frho, host_rhor_spline, host_z2r_spline,
                          host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
-                         nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
+                         nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     EAMFSMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_ellipsoid_extra.h b/lib/gpu/lal_ellipsoid_extra.h
index e6122c7404..1c549ab6a6 100644
--- a/lib/gpu/lal_ellipsoid_extra.h
+++ b/lib/gpu/lal_ellipsoid_extra.h
@@ -32,22 +32,21 @@ _texture_2d( quat_tex,int4);
 #define quat_tex qif
 #endif
 
-#define nbor_info_e(nbor_mem, nbor_stride, t_per_atom, ii, offset,           \
-                    i, numj, stride, nbor_end, nbor_begin)                   \
-    i=nbor_mem[ii];                                                          \
-    nbor_begin=ii+nbor_stride;                                               \
-    numj=nbor_mem[nbor_begin];                                               \
-    nbor_begin+=nbor_stride;                                                 \
-    nbor_end=nbor_begin+fast_mul(nbor_stride,numj);                          \
-    nbor_begin+=fast_mul(offset,nbor_stride);                                \
-    stride=fast_mul(t_per_atom,nbor_stride);
+#define nbor_info_e_ss(nbor_mem, nbor_stride, t_per_atom, ii, offset,        \
+                       i, numj, stride, nbor_end, nbor_begin)                \
+  i=nbor_mem[ii];                                                            \
+  nbor_begin=ii+nbor_stride;                                                 \
+  numj=nbor_mem[nbor_begin];                                                 \
+  nbor_begin+=nbor_stride;                                                   \
+  nbor_end=nbor_begin+fast_mul(nbor_stride,numj);                            \
+  nbor_begin+=fast_mul(offset,nbor_stride);                                  \
+  stride=fast_mul(t_per_atom,nbor_stride);
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
 #define store_answers_t(f, tor, energy, virial, ii, astride, tid,           \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+                        t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[7][BLOCK_PAIR];                                  \
     red_acc[0][tid]=f.x;                                                    \
     red_acc[1][tid]=f.y;                                                    \
     red_acc[2][tid]=f.z;                                                    \
@@ -55,6 +54,7 @@ _texture_2d( quat_tex,int4);
     red_acc[4][tid]=tor.y;                                                  \
     red_acc[5][tid]=tor.z;                                                  \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         for (int r=0; r<6; r++)                                             \
           red_acc[r][tid] += red_acc[r][tid+s];                             \
@@ -66,28 +66,39 @@ _texture_2d( quat_tex,int4);
     tor.x=red_acc[3][tid];                                                  \
     tor.y=red_acc[4][tid];                                                  \
     tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<7; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
+    if (EVFLAG && (eflag || vflag)) {                                       \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        for (int r=0; r<6; r++)                                             \
+          red_acc[r][tid]=virial[r];                                        \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                     \
+          simdsync();                                                       \
+          if (offset < s) {                                                 \
+            for (int r=0; r<6; r++)                                         \
+              red_acc[r][tid] += red_acc[r][tid+s];                         \
+          }                                                                 \
+        }                                                                   \
+        for (int r=0; r<6; r++)                                             \
+          virial[r]=red_acc[r][tid];                                        \
+      }                                                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        red_acc[0][tid]=energy;                                             \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                     \
+          simdsync();                                                       \
+          if (offset < s) red_acc[0][tid] += red_acc[0][tid+s];             \
         }                                                                   \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
+      energy=red_acc[0][tid];                                               \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *ap1=energy*(acctyp)0.5;                                              \
       ap1+=astride;                                                         \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *ap1=virial[i]*(acctyp)0.5;                                         \
         ap1+=astride;                                                       \
@@ -100,12 +111,12 @@ _texture_2d( quat_tex,int4);
 #define acc_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset,   \
                     eflag, vflag, ans, engv)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
     red_acc[0][tid]=f.x;                                                    \
     red_acc[1][tid]=f.y;                                                    \
     red_acc[2][tid]=f.z;                                                    \
     red_acc[3][tid]=energy;                                                 \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         for (int r=0; r<4; r++)                                             \
           red_acc[r][tid] += red_acc[r][tid+s];                             \
@@ -115,10 +126,11 @@ _texture_2d( quat_tex,int4);
     f.y=red_acc[1][tid];                                                    \
     f.z=red_acc[2][tid];                                                    \
     energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int r=0; r<6; r++)                                               \
         red_acc[r][tid]=virial[r];                                          \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
+        simdsync();                                                         \
         if (offset < s) {                                                   \
           for (int r=0; r<6; r++)                                           \
             red_acc[r][tid] += red_acc[r][tid+s];                           \
@@ -128,13 +140,13 @@ _texture_2d( quat_tex,int4);
         virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     engv+=ii;                                                               \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *engv+=energy*(acctyp)0.5;                                            \
       engv+=inum;                                                           \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *engv+=virial[i]*(acctyp)0.5;                                       \
         engv+=inum;                                                         \
@@ -150,31 +162,31 @@ _texture_2d( quat_tex,int4);
 #else
 
 #define store_answers_t(f, tor, energy, virial, ii, astride, tid,           \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+                        t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+      f.x += shfl_down(f.x, s, t_per_atom);                                 \
+      f.y += shfl_down(f.y, s, t_per_atom);                                 \
+      f.z += shfl_down(f.z, s, t_per_atom);                                 \
+      tor.x += shfl_down(tor.x, s, t_per_atom);                             \
+      tor.y += shfl_down(tor.y, s, t_per_atom);                             \
+      tor.z += shfl_down(tor.z, s, t_per_atom);                             \
+      if (EVFLAG) energy += shfl_down(energy, s, t_per_atom);               \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+        for (int r=0; r<6; r++)                                             \
+          virial[r] += shfl_down(virial[r], s, t_per_atom);                 \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *ap1=energy*(acctyp)0.5;                                              \
       ap1+=astride;                                                         \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *ap1=virial[i]*(acctyp)0.5;                                         \
         ap1+=astride;                                                       \
@@ -188,25 +200,25 @@ _texture_2d( quat_tex,int4);
                     eflag, vflag, ans, engv)                                \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+      f.x += shfl_down(f.x, s, t_per_atom);                                 \
+      f.y += shfl_down(f.y, s, t_per_atom);                                 \
+      f.z += shfl_down(f.z, s, t_per_atom);                                 \
+      if (EVFLAG) energy += shfl_down(energy, s, t_per_atom);               \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+        for (int r=0; r<6; r++)                                             \
+          virial[r] += shfl_down(virial[r], s, t_per_atom);                 \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     engv+=ii;                                                               \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *engv+=energy*(acctyp)0.5;                                            \
       engv+=inum;                                                           \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *engv+=virial[i]*(acctyp)0.5;                                       \
         engv+=inum;                                                         \
diff --git a/lib/gpu/lal_ellipsoid_nbor.cu b/lib/gpu/lal_ellipsoid_nbor.cu
index 5ad935ba9b..9b9d03914c 100644
--- a/lib/gpu/lal_ellipsoid_nbor.cu
+++ b/lib/gpu/lal_ellipsoid_nbor.cu
@@ -34,7 +34,8 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_,
                           __global int *dev_nbor,
                           const int nbor_pitch, const int start, const int inum,
                           const __global int *dev_ij,
-                          const int form_low, const int form_high) {
+                          const int form_low, const int form_high,
+                          const int t_per_atom) {
 
   // ii indexes the two interacting particles in gi
   int ii=GLOBAL_ID_X+start;
@@ -45,12 +46,15 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_,
     int numj=dev_ij[nbor];
     nbor+=nbor_pitch;
     int nbor_end=nbor+fast_mul(numj,nbor_pitch);
-    int packed=ii+nbor_pitch+nbor_pitch;
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int iw=ix.w;
     int itype=fast_mul(iw,ntypes);
     int newj=0;
+
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
+
     for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
       int sj=dev_ij[nbor];
       int j = sj & NEIGHMASK;
@@ -68,9 +72,11 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_,
         rsq+=t*t;
 
         if (rsq<cf.x) {
-          dev_nbor[packed]=sj;
-          packed+=nbor_pitch;
+          *out_list=sj;
+          out_list++;
           newj++;
+          if ((newj & (t_per_atom-1))==0)
+            out_list+=out_stride;
         }
       }
     }
@@ -90,7 +96,8 @@ __kernel void kernel_nbor_fast(const __global numtyp4 *restrict x_,
                                const int nbor_pitch, const int start,
                                const int inum,
                                const __global int *dev_ij,
-                               const int form_low, const int form_high) {
+                               const int form_low, const int form_high,
+                               const int t_per_atom) {
 
   int ii=THREAD_ID_X;
   __local int form[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
@@ -108,13 +115,15 @@ __kernel void kernel_nbor_fast(const __global numtyp4 *restrict x_,
     int numj=dev_ij[nbor];
     nbor+=nbor_pitch;
     int nbor_end=nbor+fast_mul(numj,nbor_pitch);
-    int packed=ii+nbor_pitch+nbor_pitch;
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
     int newj=0;
+
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
     for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
       int sj=dev_ij[nbor];
       int j = sj & NEIGHMASK;
@@ -132,9 +141,11 @@ __kernel void kernel_nbor_fast(const __global numtyp4 *restrict x_,
         rsq+=t*t;
 
         if (rsq<cutsq[mtype]) {
-          dev_nbor[packed]=sj;
-          packed+=nbor_pitch;
+          *out_list=sj;
+          out_list++;
           newj++;
+          if ((newj & (t_per_atom-1))==0)
+            out_list+=out_stride;
         }
       }
     }
diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp
index 2f965758eb..6d8f0f02aa 100644
--- a/lib/gpu/lal_gauss.cpp
+++ b/lib/gpu/lal_gauss.cpp
@@ -122,20 +122,9 @@ double GaussT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void GaussT::loop(const bool _eflag, const bool _vflag) {
+int GaussT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -143,19 +132,20 @@ void GaussT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &gauss1, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &gauss1,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
   } else {
     this->k_pair.set_size(GX,BX);
-    this->k_pair.run(&this->atom->x, &gauss1, &_lj_types, &sp_lj,
+    this->k_pair.run(&this->atom->x, &gauss1, &_lj_types,
                      &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                      &this->ans->force, &this->ans->engv, &eflag, &vflag,
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Gauss<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_gauss.cu b/lib/gpu/lal_gauss.cu
index 2192fb39ca..2540b8492f 100644
--- a/lib/gpu/lal_gauss.cu
+++ b/lib/gpu/lal_gauss.cu
@@ -27,7 +27,6 @@ _texture_2d( pos_tex,int4);
 __kernel void k_gauss(const __global numtyp4 *restrict x_,
                       const __global numtyp4 *restrict gauss1,
                       const int lj_types,
-                      const __global numtyp *restrict sp_lj_in,
                       const __global int *dev_nbor,
                       const __global int *dev_packed,
                       __global acctyp4 *restrict ans,
@@ -37,23 +36,20 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  __local numtyp sp_lj[4];
-  sp_lj[0]=sp_lj_in[0];
-  sp_lj[1]=sp_lj_in[1];
-  sp_lj[2]=sp_lj_in[2];
-  sp_lj[3]=sp_lj_in[3];
+  int n_stride;
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -85,12 +81,12 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
             gauss1[mtype].w);
           energy+=e; //factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -101,14 +97,13 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
                            const __global numtyp4 *restrict gauss1_in,
-                           const __global numtyp *restrict sp_lj_in,
                            const __global int *dev_nbor,
                            const __global int *dev_packed,
                            __global acctyp4 *restrict ans,
@@ -119,26 +114,26 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp4 gauss1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
-  __local numtyp sp_lj[4];
-  if (tid<4)
-    sp_lj[tid]=sp_lj_in[tid];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     gauss1[tid]=gauss1_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -170,12 +165,12 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
             gauss1[mtype].w);
           energy+=e; //factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -186,8 +181,8 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_gauss.h b/lib/gpu/lal_gauss.h
index 1399b82d03..ecb04c49b2 100644
--- a/lib/gpu/lal_gauss.h
+++ b/lib/gpu/lal_gauss.h
@@ -73,7 +73,7 @@ class Gauss : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_gauss_ext.cpp b/lib/gpu/lal_gauss_ext.cpp
index a2804ce3cf..afec2e86f2 100644
--- a/lib/gpu/lal_gauss_ext.cpp
+++ b/lib/gpu/lal_gauss_ext.cpp
@@ -55,7 +55,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
   int init_ok=0;
   if (world_me==0)
     init_ok=GLMF.init(ntypes, cutsq, host_a, host_b,
-                       offset, special_lj, inum, nall, 300,
+                       offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   GLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=GLMF.init(ntypes, cutsq, host_a, host_b,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     GLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp
index f17fc50f5f..2b1a190e5a 100644
--- a/lib/gpu/lal_gayberne.cpp
+++ b/lib/gpu/lal_gayberne.cpp
@@ -127,7 +127,7 @@ int GayBerneT::init(const int ntypes, const double gamma,
     host_write[i*4+2]=host_shape[i][2];
   }
   UCL_H_Vec<numtyp4> view4;
-  view4.view((numtyp4*)host_write.begin(),shape.numel(),*(this->ucl_device));
+  view4.view(host_write,shape.numel());
   ucl_copy(shape,view4,false);
 
   well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
@@ -136,7 +136,7 @@ int GayBerneT::init(const int ntypes, const double gamma,
     host_write[i*4+1]=host_well[i][1];
     host_write[i*4+2]=host_well[i][2];
   }
-  view4.view((numtyp4*)host_write.begin(),well.numel(),*(this->ucl_device));
+  view4.view(host_write,well.numel());
   ucl_copy(well,view4,false);
 
   _allocated=true;
@@ -184,19 +184,8 @@ double GayBerneT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void GayBerneT::loop(const bool _eflag, const bool _vflag) {
+int GayBerneT::loop(const int eflag, const int vflag) {
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=0, NGX;
   int stride=this->nbor->nbor_pitch();
   int ainum=this->ans->inum();
@@ -213,8 +202,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor1.stop();
 
       this->time_ellipsoid.start();
-      this->k_ellipsoid.set_size(GX,BX);
-      this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_elps_sel->set_size(GX,BX);
+      this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
                             &this->shape, &this->well, &this->gamma_upsilon_mu,
                             &this->sigma_epsilon, &this->_lj_types,
                             &this->lshape, &this->nbor->dev_nbor, &stride,
@@ -230,7 +219,7 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
         this->time_ellipsoid2.stop();
         this->time_lj.start();
         this->time_lj.stop();
-        return;
+        return ainum;
       }
 
       // ------------ SPHERE_ELLIPSE ---------------
@@ -246,8 +235,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor2.stop();
 
       this->time_ellipsoid2.start();
-      this->k_sphere_ellipsoid.set_size(GX,BX);
-      this->k_sphere_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_sphere_elps_sel->set_size(GX,BX);
+      this->k_sphere_elps_sel->run(&this->atom->x, &this->atom->quat,
                                    &this->shape,  &this->well,
                                    &this->gamma_upsilon_mu,
                                    &this->sigma_epsilon, &this->_lj_types,
@@ -276,8 +265,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
     this->time_lj.start();
     if (this->_last_ellipse<this->ans->inum()) {
       if (this->_shared_types) {
-        this->k_lj_fast.set_size(GX,BX);
-        this->k_lj_fast.run(&this->atom->x, &this->lj1, &this->lj3,
+        this->k_lj_sel->set_size(GX,BX);
+        this->k_lj_sel->run(&this->atom->x, &this->lj1, &this->lj3,
                             &this->gamma_upsilon_mu, &stride,
                             &this->nbor->dev_packed, &this->ans->force,
                             &this->ans->engv, &this->dev_error, &eflag,
@@ -303,8 +292,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
                                  ELLIPSE_ELLIPSE,_shared_types,_lj_types);
     this->time_nbor1.stop();
     this->time_ellipsoid.start();
-    this->k_ellipsoid.set_size(GX,BX);
-    this->k_ellipsoid.run(&this->atom->x,  &this->atom->quat,
+    this->k_elps_sel->set_size(GX,BX);
+    this->k_elps_sel->run(&this->atom->x,  &this->atom->quat,
                           &this->shape, &this->well, &this->gamma_upsilon_mu,
                           &this->sigma_epsilon, &this->_lj_types, &this->lshape,
                           &this->nbor->dev_nbor, &stride, &this->ans->force,
@@ -312,6 +301,7 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
                           &eflag, &vflag, &ainum, &this->_threads_per_atom);
     this->time_ellipsoid.stop();
   }
+  return ainum;
 }
 
 template class GayBerne<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_gayberne.cu b/lib/gpu/lal_gayberne.cu
index c9d0353ca8..9267dfd85d 100644
--- a/lib/gpu/lal_gayberne.cu
+++ b/lib/gpu/lal_gayberne.cu
@@ -100,29 +100,27 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=gum[3];
   sp_lj[1]=gum[4];
   sp_lj[2]=gum[5];
   sp_lj[3]=gum[6];
 
-  acctyp energy=(acctyp)0;
-  acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp4 f, tor;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -322,10 +320,10 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_,
       }
 
       numtyp temp2 = factor_lj*eta*chi;
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=u_r*temp2;
       numtyp temp1 = -eta*u_r*factor_lj;
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         r12[0]*=-r;
         r12[1]*=-r;
         r12[2]*=-r;
@@ -356,8 +354,8 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_,
       tor.z+=temp1*tchi[2]+temp2*teta[2]+temp3*tUr[2];
 
     } // for nbor
-    store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv,inum);
 }
 
diff --git a/lib/gpu/lal_gayberne.h b/lib/gpu/lal_gayberne.h
index 750c739cec..5cdc6bcd67 100644
--- a/lib/gpu/lal_gayberne.h
+++ b/lib/gpu/lal_gayberne.h
@@ -86,7 +86,7 @@ class GayBerne : public BaseEllipsoid<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_gayberne_lj.cu b/lib/gpu/lal_gayberne_lj.cu
index fdf40720aa..4582f0d411 100644
--- a/lib/gpu/lal_gayberne_lj.cu
+++ b/lib/gpu/lal_gayberne_lj.cu
@@ -17,6 +17,13 @@
 #include "lal_ellipsoid_extra.h"
 #endif
 
+#if (SHUFFLE_AVAIL == 0)
+#define local_allocate_store_ellipse_lj local_allocate_store_ellipse
+#else
+#define local_allocate_store_ellipse_lj()                                   \
+    __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE];
+#endif
+
 __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
                                           const __global numtyp4 *restrict q,
                                           const __global numtyp4 *restrict shape,
@@ -38,25 +45,26 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse_lj();
+
   sp_lj[0]=gum[3];
   sp_lj[1]=gum[4];
   sp_lj[2]=gum[5];
   sp_lj[3]=gum[6];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -214,10 +222,10 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
       }
 
       numtyp temp2 = factor_lj*eta*chi;
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=u_r*temp2;
       numtyp temp1 = -eta*u_r*factor_lj;
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         r12[0]*=-1;
         r12[1]*=-1;
         r12[2]*=-1;
@@ -239,9 +247,9 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
         f.z+=temp1*dchi[2]-temp2*dUr[2];
       }
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
@@ -261,26 +269,27 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=gum[3];
   sp_lj[1]=gum[4];
   sp_lj[2]=gum[5];
   sp_lj[3]=gum[6];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int itype=ix.w;
@@ -312,11 +321,11 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y);
           energy+=factor_lj*(e-lj3[ii].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -327,9 +336,9 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
 
 __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
@@ -351,31 +360,32 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp sp_lj[4];
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   if (tid<4)
     sp_lj[tid]=gum[tid+3];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int iw=ix.w;
@@ -406,11 +416,11 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -421,8 +431,8 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp
index 5bd015e364..40fefe28b3 100644
--- a/lib/gpu/lal_lj.cpp
+++ b/lib/gpu/lal_lj.cpp
@@ -51,16 +51,31 @@ int LJT::init(const int ntypes,
                           const int nall, const int max_nbors,
                           const int maxspecial, const double cell_size,
                           const double gpu_split, FILE *_screen) {
+  const int max_shared_types=this->device->max_shared_types();
+
+  int onetype=0;
+  #ifdef USE_OPENCL
+  if (maxspecial==0)
+    for (int i=1; i<ntypes; i++)
+      for (int j=i; j<ntypes; j++)
+        if (host_cutsq[i][j]>0) {
+          if (onetype>0)
+            onetype=-1;
+          else if (onetype==0)
+            onetype=i*max_shared_types+j;
+        }
+  if (onetype<0) onetype=0;
+  #endif
+
   int success;
-  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
-                            _screen,lj,"k_lj");
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
+                            gpu_split,_screen,lj,"k_lj",onetype);
   if (success!=0)
     return success;
 
   // If atom type constants fit in shared memory use fast kernel
   int lj_types=ntypes;
   shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
   if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
     lj_types=max_shared_types;
     shared_types=true;
@@ -130,20 +145,9 @@ double LJT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJT::loop(const bool _eflag, const bool _vflag) {
+int LJT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -151,8 +155,8 @@ void LJT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -165,6 +169,7 @@ void LJT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJ<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj.cu b/lib/gpu/lal_lj.cu
index 7297a287e6..382cd140d9 100644
--- a/lib/gpu/lal_lj.cu
+++ b/lib/gpu/lal_lj.cu
@@ -38,16 +38,19 @@ __kernel void k_lj(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -81,11 +84,11 @@ __kernel void k_lj(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -96,9 +99,9 @@ __kernel void k_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
@@ -114,6 +117,7 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
@@ -121,38 +125,58 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lj1x=lj1_in[ONETYPE].x;
+  const numtyp lj1y=lj1_in[ONETYPE].y;
+  const numtyp cutsq=lj1_in[ONETYPE].z;
+  numtyp lj3x, lj3y, lj3z;
+  if (EVFLAG && eflag) {
+    lj3x=lj3_in[ONETYPE].x;
+    lj3y=lj3_in[ONETYPE].y;
+    lj3z=lj3_in[ONETYPE].z;
+  }
+  #endif
+
+  int n_stride;
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
-
     numtyp factor_lj;
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
+    #endif
 
+    NOUNROLL
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
+      #ifndef ONETYPE
       factor_lj = sp_lj[sbmask(j)];
       j &= NEIGHMASK;
+      #endif
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int mtype=itype+jx.w;
+      numtyp cutsq=lj1[mtype].z;
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -160,20 +184,37 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp r2inv = delx*delx+dely*dely+delz*delz;
 
-      if (r2inv<lj1[mtype].z) {
+      if (r2inv<cutsq) {
+        #ifndef ONETYPE
+        numtyp lj1x=lj1[mtype].x;
+        numtyp lj1y=lj1[mtype].y;
+        #endif
+
         r2inv=ucl_recip(r2inv);
         numtyp r6inv = r2inv*r2inv*r2inv;
-        numtyp force = factor_lj*r2inv*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
+        numtyp force = r2inv*r6inv*(lj1x*r6inv-lj1y);
+        #ifndef ONETYPE
+        force*=factor_lj;
+        #endif
 
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
-          numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
-          energy+=factor_lj*(e-lj3[mtype].z);
+        if (EVFLAG && eflag) {
+          #ifndef ONETYPE
+          numtyp lj3x=lj3[mtype].x;
+          numtyp lj3y=lj3[mtype].y;
+          numtyp lj3z=lj3[mtype].z;
+          #endif
+          numtyp e=r6inv*(lj3x*r6inv-lj3y);
+          #ifndef ONETYPE
+          energy+=factor_lj*(e-lj3z);
+          #else
+          energy+=(e-lj3z);
+          #endif
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -182,10 +223,9 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
           virial[5] += dely*delz*force;
         }
       }
-
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj.h b/lib/gpu/lal_lj.h
index c6fec0d159..cdf850efd7 100644
--- a/lib/gpu/lal_lj.h
+++ b/lib/gpu/lal_lj.h
@@ -76,7 +76,7 @@ class LJ : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp
index 6f74cd0f19..df7dc11558 100644
--- a/lib/gpu/lal_lj96.cpp
+++ b/lib/gpu/lal_lj96.cpp
@@ -113,20 +113,9 @@ double LJ96T::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJ96T::loop(const bool _eflag, const bool _vflag) {
+int LJ96T::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -149,6 +138,7 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) {
                      &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJ96<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu
index c602e7555e..d1f7e3791f 100644
--- a/lib/gpu/lal_lj96.cu
+++ b/lib/gpu/lal_lj96.cu
@@ -39,22 +39,25 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -89,11 +92,11 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -104,9 +107,9 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
@@ -125,27 +128,30 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -180,11 +186,11 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -195,8 +201,8 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj96.h b/lib/gpu/lal_lj96.h
index eef6863f37..535e32a580 100644
--- a/lib/gpu/lal_lj96.h
+++ b/lib/gpu/lal_lj96.h
@@ -71,7 +71,7 @@ class LJ96 : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj96_ext.cpp b/lib/gpu/lal_lj96_ext.cpp
index f68b35de57..be7ffc5a09 100644
--- a/lib/gpu/lal_lj96_ext.cpp
+++ b/lib/gpu/lal_lj96_ext.cpp
@@ -55,7 +55,7 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJ96MF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                        host_lj4, offset, special_lj, inum, nall, 300,
+                        host_lj4, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   LJ96MF.device->world_barrier();
@@ -73,7 +73,7 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJ96MF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum,  nall, 300, maxspecial,
+                          offset, special_lj, inum,  nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen);
 
     LJ96MF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp
index 24b07212ed..31e03a2a82 100644
--- a/lib/gpu/lal_lj_class2_long.cpp
+++ b/lib/gpu/lal_lj_class2_long.cpp
@@ -123,20 +123,9 @@ double LJClass2LongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
+int LJClass2LongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -144,8 +133,8 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJClass2Long<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_class2_long.cu b/lib/gpu/lal_lj_class2_long.cu
index 65f0bf993c..5c8a2d46b2 100644
--- a/lib/gpu/lal_lj_class2_long.cu
+++ b/lib/gpu/lal_lj_class2_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -123,7 +126,7 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -131,7 +134,7 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -142,9 +145,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
@@ -168,28 +171,31 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -245,7 +251,7 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -253,7 +259,7 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -264,8 +270,8 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_class2_long.h b/lib/gpu/lal_lj_class2_long.h
index eac6451b2e..84e07bf7cd 100644
--- a/lib/gpu/lal_lj_class2_long.h
+++ b/lib/gpu/lal_lj_class2_long.h
@@ -75,7 +75,7 @@ class LJClass2Long : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_class2_long_ext.cpp b/lib/gpu/lal_lj_class2_long_ext.cpp
index f669a81189..311b027536 100644
--- a/lib/gpu/lal_lj_class2_long_ext.cpp
+++ b/lib/gpu/lal_lj_class2_long_ext.cpp
@@ -58,7 +58,7 @@ int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=C2CLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=C2CLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum, nall, 300, maxspecial,
+                          offset, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp
index 59ce9c5e61..cd8a411a79 100644
--- a/lib/gpu/lal_lj_coul.cpp
+++ b/lib/gpu/lal_lj_coul.cpp
@@ -125,20 +125,9 @@ double LJCoulT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) {
                      &cutsq, &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoul<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul.cu b/lib/gpu/lal_lj_coul.cu
index afbb972942..c728967bc5 100644
--- a/lib/gpu/lal_lj_coul.cu
+++ b/lib/gpu/lal_lj_coul.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -115,14 +118,14 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -133,9 +136,9 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
@@ -158,29 +161,32 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -228,14 +234,14 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -246,8 +252,8 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul.h b/lib/gpu/lal_lj_coul.h
index 0e11162aa5..eb490d5820 100644
--- a/lib/gpu/lal_lj_coul.h
+++ b/lib/gpu/lal_lj_coul.h
@@ -77,7 +77,7 @@ class LJCoul : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp
index 556a0a5cd3..78ef1bf3f7 100644
--- a/lib/gpu/lal_lj_coul_debye.cpp
+++ b/lib/gpu/lal_lj_coul_debye.cpp
@@ -127,20 +127,9 @@ double LJCoulDebyeT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulDebyeT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -148,8 +137,8 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->atom->q, &cutsq,
@@ -163,6 +152,7 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_kappa, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoulDebye<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul_debye.cu b/lib/gpu/lal_lj_coul_debye.cu
index 053fbeccc8..1804625649 100644
--- a/lib/gpu/lal_lj_coul_debye.cu
+++ b/lib/gpu/lal_lj_coul_debye.cu
@@ -48,6 +48,9 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -57,18 +60,18 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -120,7 +123,7 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
@@ -129,7 +132,7 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
             e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -140,9 +143,9 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
@@ -166,29 +169,32 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -240,7 +246,7 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
@@ -249,7 +255,7 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
             e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -260,8 +266,8 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul_debye.h b/lib/gpu/lal_lj_coul_debye.h
index 22fcf7234b..19abf32169 100644
--- a/lib/gpu/lal_lj_coul_debye.h
+++ b/lib/gpu/lal_lj_coul_debye.h
@@ -77,7 +77,7 @@ class LJCoulDebye : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_debye_ext.cpp b/lib/gpu/lal_lj_coul_debye_ext.cpp
index 95588eb95a..4f81b01457 100644
--- a/lib/gpu/lal_lj_coul_debye_ext.cpp
+++ b/lib/gpu/lal_lj_coul_debye_ext.cpp
@@ -58,7 +58,7 @@ int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJCDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                        host_lj4, offset, special_lj, inum, nall, 300,
+                        host_lj4, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, kappa);
 
@@ -77,7 +77,7 @@ int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum, nall, 300, maxspecial,
+                          offset, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, kappa);
 
diff --git a/lib/gpu/lal_lj_coul_ext.cpp b/lib/gpu/lal_lj_coul_ext.cpp
index 060088a7cb..5b7f97e630 100644
--- a/lib/gpu/lal_lj_coul_ext.cpp
+++ b/lib/gpu/lal_lj_coul_ext.cpp
@@ -57,7 +57,7 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e);
 
@@ -76,7 +76,7 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e);
 
diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp
index 66897a4aa7..e6be361abb 100644
--- a/lib/gpu/lal_lj_coul_long.cpp
+++ b/lib/gpu/lal_lj_coul_long.cpp
@@ -140,20 +140,9 @@ double LJCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -161,8 +150,8 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -178,6 +167,7 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul_long.cu b/lib/gpu/lal_lj_coul_long.cu
index ac3479421f..85af3c3433 100644
--- a/lib/gpu/lal_lj_coul_long.cu
+++ b/lib/gpu/lal_lj_coul_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -121,7 +124,7 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -129,7 +132,7 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -140,9 +143,9 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -164,28 +167,31 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -239,7 +245,7 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -247,7 +253,7 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -258,8 +264,8 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul_long.h b/lib/gpu/lal_lj_coul_long.h
index 8f77671dc0..bc4fce40a5 100644
--- a/lib/gpu/lal_lj_coul_long.h
+++ b/lib/gpu/lal_lj_coul_long.h
@@ -80,7 +80,7 @@ class LJCoulLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_long_ext.cpp b/lib/gpu/lal_lj_coul_long_ext.cpp
index 33771af53c..6a027bdc7e 100644
--- a/lib/gpu/lal_lj_coul_long_ext.cpp
+++ b/lib/gpu/lal_lj_coul_long_ext.cpp
@@ -58,7 +58,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum, nall, 300, maxspecial,
+                          offset, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp
index 9a17d068ec..656736865b 100644
--- a/lib/gpu/lal_lj_coul_msm.cpp
+++ b/lib/gpu/lal_lj_coul_msm.cpp
@@ -157,20 +157,9 @@ double LJCoulMSMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulMSMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -178,8 +167,8 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -195,6 +184,7 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_order, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoulMSM<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul_msm.cu b/lib/gpu/lal_lj_coul_msm.cu
index a3c36eed85..39fc723736 100644
--- a/lib/gpu/lal_lj_coul_msm.cu
+++ b/lib/gpu/lal_lj_coul_msm.cu
@@ -28,6 +28,11 @@ _texture( gcons_tex,int2);
 _texture( dgcons_tex,int2);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define gcons_tex gcons
+#define dgcons_tex dgcons
+#endif
+
 #else
 #define pos_tex x_
 #define q_tex q_
@@ -100,6 +105,9 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -109,18 +117,18 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -175,7 +183,7 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(egamma-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -183,7 +191,7 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -194,9 +202,9 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
@@ -220,28 +228,31 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -296,7 +307,7 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(egamma-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -304,7 +315,7 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -315,8 +326,8 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul_msm.h b/lib/gpu/lal_lj_coul_msm.h
index 6369ce8cb5..a929848aaf 100644
--- a/lib/gpu/lal_lj_coul_msm.h
+++ b/lib/gpu/lal_lj_coul_msm.h
@@ -80,7 +80,7 @@ class LJCoulMSM : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_msm_ext.cpp b/lib/gpu/lal_lj_coul_msm_ext.cpp
index d957cbe376..2d9d77fe77 100644
--- a/lib/gpu/lal_lj_coul_msm_ext.cpp
+++ b/lib/gpu/lal_lj_coul_msm_ext.cpp
@@ -59,7 +59,7 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   if (world_me==0)
     init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
                         host_gcons, host_dgcons, offset,
-                        special_lj, inum, nall, 300, maxspecial,
+                        special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, order, qqrd2e);
 
@@ -79,7 +79,7 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
                           host_gcons, host_dgcons, offset,
-                          special_lj, inum, nall, 300, maxspecial,
+                          special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, order, qqrd2e);
 
diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp
index f8200ec037..fa5073d409 100644
--- a/lib/gpu/lal_lj_cubic.cpp
+++ b/lib/gpu/lal_lj_cubic.cpp
@@ -119,20 +119,9 @@ double LJCubicT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCubicT::loop(const bool _eflag, const bool _vflag) {
+int LJCubicT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -140,8 +129,8 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj2, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj2, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -154,6 +143,7 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCubic<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_cubic.cu b/lib/gpu/lal_lj_cubic.cu
index f93013fe75..a91326d521 100644
--- a/lib/gpu/lal_lj_cubic.cu
+++ b/lib/gpu/lal_lj_cubic.cu
@@ -46,16 +46,19 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,7 +101,7 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e;
           if (rsq <= lj2[mtype].x)
             e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -106,7 +109,7 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
             e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -117,9 +120,9 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
@@ -140,27 +143,30 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp2 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     lj2[tid]=lj2_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -203,7 +209,7 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e;
           if (rsq <= lj2[mtype].x)
             e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -211,7 +217,7 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
             e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -222,8 +228,8 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_cubic.h b/lib/gpu/lal_lj_cubic.h
index 9578ca27e4..a37044b279 100644
--- a/lib/gpu/lal_lj_cubic.h
+++ b/lib/gpu/lal_lj_cubic.h
@@ -73,7 +73,7 @@ class LJCubic : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_cubic_ext.cpp b/lib/gpu/lal_lj_cubic_ext.cpp
index f02ce0f184..2f8ebac37b 100644
--- a/lib/gpu/lal_lj_cubic_ext.cpp
+++ b/lib/gpu/lal_lj_cubic_ext.cpp
@@ -58,7 +58,7 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq,
   if (world_me==0)
     init_ok=LJCubicLMF.init(ntypes, cutsq, cut_inner_sq, cut_inner, sigma,
                             epsilon, host_lj1, host_lj2, host_lj3, host_lj4,
-                            special_lj, inum, nall, 300, maxspecial,
+                            special_lj, inum, nall, max_nbors, maxspecial,
                             cell_size, gpu_split, screen);
 
   LJCubicLMF.device->world_barrier();
@@ -77,7 +77,7 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq,
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCubicLMF.init(ntypes, cutsq, cut_inner_sq, cut_inner, sigma,
                               epsilon, host_lj1, host_lj2, host_lj3, host_lj4,
-                              special_lj, inum, nall, 300, maxspecial,
+                              special_lj, inum, nall, max_nbors, maxspecial,
                               cell_size, gpu_split, screen);
 
     LJCubicLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp
index b888f33f00..d41aa13deb 100644
--- a/lib/gpu/lal_lj_dsf.cpp
+++ b/lib/gpu/lal_lj_dsf.cpp
@@ -125,20 +125,9 @@ double LJDSFT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJDSFT::loop(const bool _eflag, const bool _vflag) {
+int LJDSFT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -163,6 +152,7 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJDSF<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_dsf.cu b/lib/gpu/lal_lj_dsf.cu
index c1bb197148..5beedb0bbb 100644
--- a/lib/gpu/lal_lj_dsf.cu
+++ b/lib/gpu/lal_lj_dsf.cu
@@ -50,6 +50,9 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -59,18 +62,18 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -78,7 +81,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
     numtyp qtmp; fetch(qtmp,i,q_tex);
     int itype=ix.w;
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -130,7 +133,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
             e_coul += e;
@@ -140,7 +143,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -151,9 +154,9 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
@@ -176,28 +179,31 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -206,7 +212,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -257,7 +263,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
             e_coul += e;
@@ -267,7 +273,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -278,8 +284,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_dsf.h b/lib/gpu/lal_lj_dsf.h
index b176e087db..b303285e9c 100644
--- a/lib/gpu/lal_lj_dsf.h
+++ b/lib/gpu/lal_lj_dsf.h
@@ -77,7 +77,7 @@ class LJDSF : public BaseCharge<numtyp, acctyp> {
  private:
   bool _allocated;
   numtyp _e_shift, _f_shift, _alpha, _cut_coulsq;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_dsf_ext.cpp b/lib/gpu/lal_lj_dsf_ext.cpp
index 6d53896a11..e70059261c 100644
--- a/lib/gpu/lal_lj_dsf_ext.cpp
+++ b/lib/gpu/lal_lj_dsf_ext.cpp
@@ -59,7 +59,7 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e, e_shift,
                        f_shift, alpha);
@@ -79,7 +79,7 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e, e_shift,
                          f_shift, alpha);
diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp
index 1c58cecfae..3d9e526d0c 100644
--- a/lib/gpu/lal_lj_expand.cpp
+++ b/lib/gpu/lal_lj_expand.cpp
@@ -133,20 +133,9 @@ double LJExpandT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJExpandT::loop(const bool _eflag, const bool _vflag) {
+int LJExpandT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -154,8 +143,8 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -168,6 +157,7 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJExpand<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_expand.cu b/lib/gpu/lal_lj_expand.cu
index 46ed9e2a31..2eff2cd89b 100644
--- a/lib/gpu/lal_lj_expand.cu
+++ b/lib/gpu/lal_lj_expand.cu
@@ -41,22 +41,25 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -93,11 +96,11 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -108,9 +111,9 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
@@ -129,27 +132,30 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(numtyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -186,11 +192,11 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -201,8 +207,8 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_expand.h b/lib/gpu/lal_lj_expand.h
index 2560d166c7..94448a871d 100644
--- a/lib/gpu/lal_lj_expand.h
+++ b/lib/gpu/lal_lj_expand.h
@@ -76,7 +76,7 @@ class LJExpand : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp
index 3e5e00ef6a..41c2ff6229 100644
--- a/lib/gpu/lal_lj_expand_coul_long.cpp
+++ b/lib/gpu/lal_lj_expand_coul_long.cpp
@@ -140,20 +140,9 @@ double LJExpandCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int LJExpandCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -161,8 +150,8 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -178,6 +167,7 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJExpandCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_expand_coul_long.cu b/lib/gpu/lal_lj_expand_coul_long.cu
index 0f0fe4c2fb..abb3d5ca3f 100644
--- a/lib/gpu/lal_lj_expand_coul_long.cu
+++ b/lib/gpu/lal_lj_expand_coul_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -125,7 +128,7 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -133,7 +136,7 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -144,9 +147,9 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -168,6 +171,9 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -175,20 +181,20 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
     lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -246,7 +252,7 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -254,7 +260,7 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -265,8 +271,8 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_expand_coul_long.h b/lib/gpu/lal_lj_expand_coul_long.h
index 404a36e5bc..44f7aff3fe 100644
--- a/lib/gpu/lal_lj_expand_coul_long.h
+++ b/lib/gpu/lal_lj_expand_coul_long.h
@@ -80,7 +80,7 @@ class LJExpandCoulLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_expand_coul_long_ext.cpp b/lib/gpu/lal_lj_expand_coul_long_ext.cpp
index 3ff1bef701..e5506dd7aa 100644
--- a/lib/gpu/lal_lj_expand_coul_long_ext.cpp
+++ b/lib/gpu/lal_lj_expand_coul_long_ext.cpp
@@ -58,7 +58,7 @@ int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJECLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                        offset, shift, special_lj, inum, nall, 300, maxspecial,
+                        offset, shift, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJECLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, shift, special_lj, inum, nall, 300, maxspecial,
+                          offset, shift, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_lj_expand_ext.cpp b/lib/gpu/lal_lj_expand_ext.cpp
index 603e425d3f..02decf2712 100644
--- a/lib/gpu/lal_lj_expand_ext.cpp
+++ b/lib/gpu/lal_lj_expand_ext.cpp
@@ -56,7 +56,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJEMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, shift, special_lj, inum, nall, 300,
+                       host_lj4, offset, shift, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   LJEMF.device->world_barrier();
@@ -74,7 +74,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJEMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, shift, special_lj, inum, nall, 300, maxspecial,
+                         offset, shift, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split,screen);
 
     LJEMF.device->world_barrier();
diff --git a/lib/gpu/lal_lj_ext.cpp b/lib/gpu/lal_lj_ext.cpp
index 124cf46c8c..fa00fc4f64 100644
--- a/lib/gpu/lal_lj_ext.cpp
+++ b/lib/gpu/lal_lj_ext.cpp
@@ -55,7 +55,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   LJLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     LJLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp
index 0563151ddd..8a385ece6b 100644
--- a/lib/gpu/lal_lj_gromacs.cpp
+++ b/lib/gpu/lal_lj_gromacs.cpp
@@ -121,20 +121,9 @@ double LJGROMACST::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
+int LJGROMACST::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -142,8 +131,8 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &ljsw,
                           &sp_lj, &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv,
@@ -159,6 +148,7 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJGROMACS<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_gromacs.cu b/lib/gpu/lal_lj_gromacs.cu
index 21381bef30..4117cc1440 100644
--- a/lib/gpu/lal_lj_gromacs.cu
+++ b/lib/gpu/lal_lj_gromacs.cu
@@ -42,21 +42,24 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -99,7 +102,7 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           e += lj3[mtype].w;
           if (rsq > lj1[mtype].w) {
@@ -108,7 +111,7 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -119,9 +122,9 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                  vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                vflag,ans,engv);
 }
 
 __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
@@ -142,6 +145,9 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 ljsw[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -150,18 +156,18 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
     ljsw[tid]=ljsw_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -204,7 +210,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           e += lj3[mtype].w;
           if (rsq > lj1[mtype].w) {
@@ -213,7 +219,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -224,8 +230,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                  vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_gromacs.h b/lib/gpu/lal_lj_gromacs.h
index 3dec13c6d7..8fedaf07a1 100644
--- a/lib/gpu/lal_lj_gromacs.h
+++ b/lib/gpu/lal_lj_gromacs.h
@@ -76,7 +76,7 @@ class LJGROMACS : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_gromacs_ext.cpp b/lib/gpu/lal_lj_gromacs_ext.cpp
index 99d32ab09a..19d1d12513 100644
--- a/lib/gpu/lal_lj_gromacs_ext.cpp
+++ b/lib/gpu/lal_lj_gromacs_ext.cpp
@@ -58,7 +58,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                 special_lj, inum, nall, 300, maxspecial, cell_size,
+                 special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                  gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
                  host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq);
 
@@ -77,7 +77,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                           special_lj, inum, nall, 300, maxspecial, cell_size,
+                           special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                            gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
                            host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq);
 
diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp
index c6a282576c..0da094c953 100644
--- a/lib/gpu/lal_lj_sdk.cpp
+++ b/lib/gpu/lal_lj_sdk.cpp
@@ -113,20 +113,9 @@ double CGCMMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CGCMMT::loop(const bool _eflag, const bool _vflag) {
+int CGCMMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -149,6 +138,7 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) {
                      &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CGCMM<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_sdk.cu b/lib/gpu/lal_lj_sdk.cu
index 249b29a4b2..1bd9a93d5e 100644
--- a/lib/gpu/lal_lj_sdk.cu
+++ b/lib/gpu/lal_lj_sdk.cu
@@ -39,22 +39,25 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -97,10 +100,10 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
-        if (eflag>0)
+        if (EVFLAG && eflag)
           energy += factor_lj*inv1*(lj3[mtype].x*inv2-lj3[mtype].y)-
                     lj3[mtype].z;
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -111,9 +114,9 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
@@ -132,27 +135,30 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -195,10 +201,10 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
-        if (eflag>0)
+        if (EVFLAG && eflag)
           energy += factor_lj*inv1*(lj3[mtype].x*inv2-lj3[mtype].y)-
                     lj3[mtype].z;
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -209,8 +215,7 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_sdk.h b/lib/gpu/lal_lj_sdk.h
index fc50756a3f..043bafdda8 100644
--- a/lib/gpu/lal_lj_sdk.h
+++ b/lib/gpu/lal_lj_sdk.h
@@ -71,7 +71,7 @@ class CGCMM : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_sdk_ext.cpp b/lib/gpu/lal_lj_sdk_ext.cpp
index de0c5fef4f..4497233861 100644
--- a/lib/gpu/lal_lj_sdk_ext.cpp
+++ b/lib/gpu/lal_lj_sdk_ext.cpp
@@ -56,7 +56,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
   int init_ok=0;
   if (world_me==0)
     init_ok=CMMMF.init(ntypes,cutsq,cg_types,host_lj1,host_lj2,host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   CMMMF.device->world_barrier();
@@ -74,7 +74,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=CMMMF.init(ntypes,cutsq,cg_types,host_lj1,host_lj2,host_lj3,
-                         host_lj4, offset, special_lj, inum, nall, 300,
+                         host_lj4, offset, special_lj, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen);
 
     CMMMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp
index 74dbfc40e3..d78e8d84da 100644
--- a/lib/gpu/lal_lj_sdk_long.cpp
+++ b/lib/gpu/lal_lj_sdk_long.cpp
@@ -124,20 +124,9 @@ double CGCMMLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CGCMMLongT::loop(const bool _eflag, const bool _vflag) {
+int CGCMMLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -145,8 +134,8 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CGCMMLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_sdk_long.cu b/lib/gpu/lal_lj_sdk_long.cu
index 6dd1829c71..3972ed2076 100644
--- a/lib/gpu/lal_lj_sdk_long.cu
+++ b/lib/gpu/lal_lj_sdk_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -130,7 +133,7 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].y) {
@@ -138,7 +141,7 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
                       lj3[mtype].w;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -149,9 +152,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
@@ -173,6 +176,9 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -180,20 +186,20 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
     lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -256,7 +262,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].y) {
@@ -264,7 +270,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
                       lj3[mtype].w;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -275,8 +281,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_sdk_long.h b/lib/gpu/lal_lj_sdk_long.h
index 608488bd30..102b007b59 100644
--- a/lib/gpu/lal_lj_sdk_long.h
+++ b/lib/gpu/lal_lj_sdk_long.h
@@ -75,7 +75,7 @@ class CGCMMLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_sdk_long_ext.cpp b/lib/gpu/lal_lj_sdk_long_ext.cpp
index f293487282..3170ac8b52 100644
--- a/lib/gpu/lal_lj_sdk_long_ext.cpp
+++ b/lib/gpu/lal_lj_sdk_long_ext.cpp
@@ -58,7 +58,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
   int init_ok=0;
   if (world_me==0)
     init_ok=CMMLMF.init(ntypes, cutsq, cg_type, host_lj1, host_lj2, host_lj3,
-                        host_lj4, offset, special_lj, inum, nall, 300,
+                        host_lj4, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e,g_ewald);
 
@@ -77,7 +77,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=CMMLMF.init(ntypes, cutsq, cg_type, host_lj1, host_lj2, host_lj3,
-                          host_lj4, offset, special_lj, inum,  nall, 300,
+                          host_lj4, offset, special_lj, inum,  nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen,
                           host_cut_ljsq, host_cut_coulsq, host_special_coul,
                           qqrd2e, g_ewald);
diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp
index 1f3b32248c..66477d1fb4 100644
--- a/lib/gpu/lal_lj_tip4p_long.cpp
+++ b/lib/gpu/lal_lj_tip4p_long.cpp
@@ -65,6 +65,12 @@ int LJTIP4PLongT::init(const int ntypes,
   k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib");
   k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh");
   k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite");
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_distrib_noev.set_function(*this->pair_program_noev,
+                                   "k_lj_tip4p_long_distrib");
+  #else
+  k_pair_dt_sel = &k_pair_distrib;
+  #endif
 
   TypeH = tH;
   TypeO = tO;
@@ -151,6 +157,9 @@ void LJTIP4PLongT::clear() {
   k_pair_distrib.clear();
   k_pair_reneigh.clear();
   k_pair_newsite.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_distrib_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -164,19 +173,9 @@ double LJTIP4PLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
+int LJTIP4PLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
 
   int ainum=this->ans->inum();
   const int nall = this->atom->nall();
@@ -210,8 +209,8 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
   this->ansO.zero();
   this->device->gpu->sync();
   if(shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
           &this->ans->force, &this->ans->engv, &eflag, &vflag,
           &ainum, &nbor_pitch, &this->_threads_per_atom,
@@ -228,12 +227,19 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
           &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald,
           &cut_coulsq, &cut_coulsqplus, &this->ansO);
   }
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_pair_dt_sel = &k_pair_distrib;
+  else k_pair_dt_sel = &k_pair_distrib_noev;
+  #endif
+
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/BX));
-  this->k_pair_distrib.set_size(GX,BX);
-  this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv,
-      &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom,
-      &hneight, &m, &TypeO, &TypeH, &alpha,&this->atom->q,  &this->ansO);
+  k_pair_dt_sel->set_size(GX,BX);
+  k_pair_dt_sel->run(&this->atom->x, &this->ans->force, &this->ans->engv,
+                     &eflag, &vflag, &ainum, &nbor_pitch,
+                     &this->_threads_per_atom, &hneight, &m, &TypeO, &TypeH,
+                     &alpha,&this->atom->q,  &this->ansO);
   this->time_pair.stop();
+  return GX;
 }
 
 
@@ -269,22 +275,26 @@ void LJTIP4PLongT::copy_relations_data(int n, tagint *tag, int *map_array,
   }
 }
 
-
-
-
 // ---------------------------------------------------------------------------
 // Copy nbor list from host if necessary and then calculate forces, virials,..
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
-                               const int nall, double **host_x, int *host_type,
-                               int *ilist, int *numj, int **firstneigh,
-                               const bool eflag, const bool vflag,
-                               const bool eatom, const bool vatom,
-                               int &host_start, const double cpu_time,
-                               bool &success, double *host_q,
-                               const int nlocal, double *boxlo, double *prd) {
+                           const int nall, double **host_x, int *host_type,
+                           int *ilist, int *numj, int **firstneigh,
+                           const bool eflag_in, const bool vflag_in,
+                           const bool eatom, const bool vatom,
+                           int &host_start, const double cpu_time,
+                           bool &success, double *host_q,
+                           const int nlocal, double *boxlo, double *prd) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -315,7 +325,7 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
 
   t_ago = ago;
   loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,inum);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 }
@@ -325,16 +335,23 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 int** LJTIP4PLongT::compute(const int ago, const int inum_full,
-                                const int nall, double **host_x, int *host_type,
-                                double *sublo, double *subhi, tagint *tag,
-                                int *map_array, int map_size, int *sametag, int max_same,
-                                int **nspecial, tagint **special, const bool eflag,
-                                const bool vflag, const bool eatom,
-                                const bool vatom, int &host_start,
-                                int **ilist, int **jnum,
-                                const double cpu_time, bool &success,
-                                double *host_q, double *boxlo, double *prd) {
+                            const int nall, double **host_x, int *host_type,
+                            double *sublo, double *subhi, tagint *tag,
+                            int *map_array, int map_size, int *sametag,
+                            int max_same, int **nspecial, tagint **special,
+                            const bool eflag_in, const bool vflag_in,
+                            const bool eatom, const bool vatom,
+                            int &host_start, int **ilist, int **jnum,
+                            const double cpu_time, bool &success,
+                            double *host_q, double *boxlo, double *prd) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -373,7 +390,7 @@ int** LJTIP4PLongT::compute(const int ago, const int inum_full,
 
   t_ago = ago;
   loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,inum);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 
diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
index 782ae43662..bd900d9244 100644
--- a/lib/gpu/lal_lj_tip4p_long.cu
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -129,7 +129,7 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
         f.x += fM.x * (acctyp)0.5 * alpha;
         f.y += fM.y * (acctyp)0.5 * alpha;
         f.z += fM.z * (acctyp)0.5 * alpha;
-        if (vflag > 0) {
+        if (EVFLAG && vflag) {
           vM = ansO[inum  +iO];
           engv[inum*engv_iter + i] += vM.x * (acctyp)0.5 * alpha; engv_iter++;
           engv[inum*engv_iter + i] += vM.y * (acctyp)0.5 * alpha; engv_iter++;
@@ -147,13 +147,13 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
       f.x += fM.x * (acctyp)(1 - alpha);
       f.y += fM.y * (acctyp)(1 - alpha);
       f.z += fM.z * (acctyp)(1 - alpha);
-      if (eflag > 0) {
+      if (EVFLAG && eflag) {
         eM = engv[i+inum];
         engv[inum+i] = eM*(acctyp)(1 - alpha);
         if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha;
         if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha;
       }
-      if (vflag > 0) {
+      if (EVFLAG && vflag) {
         vM = ansO[inum   + i];
         engv[inum*engv_iter + i] += vM.x * (acctyp)(1 - alpha); engv_iter++;
         engv[inum*engv_iter + i] += vM.y * (acctyp)(1 - alpha); engv_iter++;
@@ -276,22 +276,27 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy = (acctyp)0;
-  acctyp e_coul = (acctyp)0;
+  int n_stride;
+  local_allocate_store_charge();
+
   acctyp4 f, fO;
   f.x=(acctyp)0;  f.y=(acctyp)0;  f.z=(acctyp)0;
   fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0;
-  acctyp virial[6],vO[6];
-  for (int i=0; i<6; i++) {
-    virial[i]=(acctyp)0;
-    vO[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6], vO[6];
+  if (EVFLAG) {
+    energy = (acctyp)0;
+    e_coul = (acctyp)0;
+    for (int i=0; i<6; i++) {
+      virial[i]=(acctyp)0;
+      vO[i]=(acctyp)0;
+    }
   }
 
+  int i;
   if (ii<inum) {
-    int i, numj, nbor, nbor_end;
-    __local int n_stride;
+    int numj, nbor, nbor_end;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-        n_stride,nbor_end,nbor);
+              n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp qtmp; fetch(qtmp,i,q_tex);
@@ -343,11 +348,11 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
         f.y += dely*forcelj;
         f.z += delz*forcelj;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y);
           energy += factor_lj * (e - lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*forcelj;
           virial[1] += dely*dely*forcelj;
           virial[2] += delz*delz*forcelj;
@@ -396,10 +401,10 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             fO.z += delz * force_coul;
             fO.w += 0;
           }
-          if (eflag>0) {
+          if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
           }
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             acctyp4 fd;
             fd.x = delx*force_coul;
             fd.y = dely*force_coul;
@@ -489,10 +494,10 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             f.y += fd.y;
             f.z += fd.z;
 
-            if (eflag>0) {
+            if (EVFLAG && eflag) {
               e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha;
             }
-            if (vflag>0) {
+            if (EVFLAG && vflag) {
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
               numtyp4 xO;  fetch4(xO,iO,pos_tex);
@@ -508,62 +513,64 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
         }
       } // if cut_coulsqplus
     } // for nbor
-    if (t_per_atom>1) {
-#if (ARCH < 300)
-      __local acctyp red_acc[6][BLOCK_PAIR];
-      red_acc[0][tid]=fO.x;
-      red_acc[1][tid]=fO.y;
-      red_acc[2][tid]=fO.z;
-      red_acc[3][tid]=fO.w;
+  } // if ii
+  if (t_per_atom>1) {
+#if (SHUFFLE_AVAIL == 0)
+    red_acc[0][tid]=fO.x;
+    red_acc[1][tid]=fO.y;
+    red_acc[2][tid]=fO.z;
+    red_acc[3][tid]=fO.w;
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+      simdsync();
+      if (offset < s) {
+        for (int r=0; r<4; r++)
+          red_acc[r][tid] += red_acc[r][tid+s];
+      }
+    }
+    fO.x=red_acc[0][tid];
+    fO.y=red_acc[1][tid];
+    fO.z=red_acc[2][tid];
+    fO.w=red_acc[3][tid];
+    if (EVFLAG && vflag) {
+      simdsync();
+      for (int r=0; r<6; r++) red_acc[r][tid]=vO[r];
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+        simdsync();
         if (offset < s) {
-          for (int r=0; r<4; r++)
+          for (int r=0; r<6; r++)
             red_acc[r][tid] += red_acc[r][tid+s];
         }
       }
-      fO.x=red_acc[0][tid];
-      fO.y=red_acc[1][tid];
-      fO.z=red_acc[2][tid];
-      fO.w=red_acc[3][tid];
-      if (vflag>0) {
-        for (int r=0; r<6; r++) red_acc[r][tid]=vO[r];
-        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-          if (offset < s) {
-            for (int r=0; r<6; r++)
-              red_acc[r][tid] += red_acc[r][tid+s];
-          }
-        }
-        for (int r=0; r<6; r++) vO[r]=red_acc[r][tid];
-      }
+      for (int r=0; r<6; r++) vO[r]=red_acc[r][tid];
+    }
 #else
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+      fO.x += shfl_down(fO.x, s, t_per_atom);
+      fO.y += shfl_down(fO.y, s, t_per_atom);
+      fO.z += shfl_down(fO.z, s, t_per_atom);
+      fO.w += shfl_down(fO.w, s, t_per_atom);
+    }
+    if (EVFLAG && vflag) {
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-        fO.x += shfl_xor(fO.x, s, t_per_atom);
-        fO.y += shfl_xor(fO.y, s, t_per_atom);
-        fO.z += shfl_xor(fO.z, s, t_per_atom);
-        fO.w += shfl_xor(fO.w, s, t_per_atom);
-      }
-      if (vflag>0) {
-        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-          for (int r=0; r<6; r++)
-            vO[r] += shfl_xor(vO[r], s, t_per_atom);
-        }
+        for (int r=0; r<6; r++)
+          vO[r] += shfl_down(vO[r], s, t_per_atom);
       }
+    }
 #endif
+  }
+  if(offset == 0 && ii<inum) {
+    ansO[i] = fO;
+    if (EVFLAG && vflag) {
+      ansO[inum   + i].x = vO[0];
+      ansO[inum   + i].y = vO[1];
+      ansO[inum   + i].z = vO[2];
+      ansO[inum*2 + i].x = vO[3];
+      ansO[inum*2 + i].y = vO[4];
+      ansO[inum*2 + i].z = vO[5];
     }
-    if(offset == 0) {
-      ansO[i] = fO;
-      if (vflag>0) {
-        ansO[inum   + i].x = vO[0];
-        ansO[inum   + i].y = vO[1];
-        ansO[inum   + i].z = vO[2];
-        ansO[inum*2 + i].x = vO[3];
-        ansO[inum*2 + i].y = vO[4];
-        ansO[inum*2 + i].z = vO[5];
-      }
-    }
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-        vflag,ans,engv);
-  } // if ii
+  }
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
@@ -592,28 +599,32 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
-  acctyp energy = (acctyp)0;
-  acctyp e_coul = (acctyp)0;
   acctyp4 f, fO;
   f.x=(acctyp)0;  f.y=(acctyp)0;  f.z=(acctyp)0;
   fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0;
-  acctyp virial[6],vO[6];
-  for (int i=0; i<6; i++) {
-    virial[i]=(acctyp)0;
-    vO[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6], vO[6];
+  if (EVFLAG) {
+    energy = (acctyp)0;
+    e_coul = (acctyp)0;
+    for (int i=0; i<6; i++) {
+      virial[i]=(acctyp)0;
+      vO[i]=(acctyp)0;
+    }
   }
 
   __syncthreads();
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
         n_stride,nbor_end,nbor);
 
@@ -667,11 +678,11 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
         f.y += dely*forcelj;
         f.z += delz*forcelj;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y);
           energy += factor_lj * (e - lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*forcelj;
           virial[1] += dely*dely*forcelj;
           virial[2] += delz*delz*forcelj;
@@ -720,10 +731,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             fO.z += delz * force_coul;
             fO.w += 0;
           }
-          if (eflag>0) {
+          if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
           }
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             acctyp4 fd;
             fd.x = delx*force_coul;
             fd.y = dely*force_coul;
@@ -813,10 +824,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             f.y += fd.y;
             f.z += fd.z;
 
-            if (eflag>0) {
+            if (EVFLAG && eflag) {
               e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha;
             }
-            if (vflag>0) {
+            if (EVFLAG && vflag) {
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
               numtyp4 xO;  fetch4(xO,iO,pos_tex);
@@ -833,13 +844,13 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
       } // if cut_coulsqplus
     } // for nbor
     if (t_per_atom>1) {
-#if (ARCH < 300)
-      __local acctyp red_acc[6][BLOCK_PAIR];
+#if (SHUFFLE_AVAIL == 0)
       red_acc[0][tid]=fO.x;
       red_acc[1][tid]=fO.y;
       red_acc[2][tid]=fO.z;
       red_acc[3][tid]=fO.w;
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+        simdsync();
         if (offset < s) {
           for (int r=0; r<4; r++)
             red_acc[r][tid] += red_acc[r][tid+s];
@@ -849,9 +860,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
       fO.y=red_acc[1][tid];
       fO.z=red_acc[2][tid];
       fO.w=red_acc[3][tid];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         for (int r=0; r<6; r++) red_acc[r][tid]=vO[r];
         for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+          simdsync();
           if (offset < s) {
             for (int r=0; r<6; r++)
               red_acc[r][tid] += red_acc[r][tid+s];
@@ -861,22 +873,22 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
       }
 #else
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-        fO.x += shfl_xor(fO.x, s, t_per_atom);
-        fO.y += shfl_xor(fO.y, s, t_per_atom);
-        fO.z += shfl_xor(fO.z, s, t_per_atom);
-        fO.w += shfl_xor(fO.w, s, t_per_atom);
+        fO.x += shfl_down(fO.x, s, t_per_atom);
+        fO.y += shfl_down(fO.y, s, t_per_atom);
+        fO.z += shfl_down(fO.z, s, t_per_atom);
+        fO.w += shfl_down(fO.w, s, t_per_atom);
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
           for (int r=0; r<6; r++)
-            vO[r] += shfl_xor(vO[r], s, t_per_atom);
+            vO[r] += shfl_down(vO[r], s, t_per_atom);
         }
       }
 #endif
     }
     if(offset == 0) {
       ansO[i] = fO;
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         ansO[inum   + i].x = vO[0];
         ansO[inum   + i].y = vO[1];
         ansO[inum   + i].z = vO[2];
@@ -885,7 +897,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
         ansO[inum*2 + i].z = vO[5];
       }
     }
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-        vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h
index 90c342e246..b163a62309 100644
--- a/lib/gpu/lal_lj_tip4p_long.h
+++ b/lib/gpu/lal_lj_tip4p_long.h
@@ -74,13 +74,13 @@ public:
 
   /// Reimplement BaseCharge pair loop with device neighboring
   int** compute(const int ago, const int inum_full, const int nall,
-                double **host_x, int *host_type, double *sublo,
-                double *subhi, tagint *tag,int *map_array, int map_size, int *sametag, int max_same,
-                int **nspecial,
-                tagint **special, const bool eflag, const bool vflag,
-                const bool eatom, const bool vatom, int &host_start,
-                int **ilist, int **numj, const double cpu_time, bool &success,
-                double *charge, double *boxlo, double *prd);
+                double **host_x, int *host_type, double *sublo, double *subhi,
+                tagint *tag,int *map_array, int map_size, int *sametag,
+                int max_same, int **nspecial, tagint **special,
+                const bool eflag, const bool vflag, const bool eatom,
+                const bool vatom, int &host_start, int **ilist, int **numj,
+                const double cpu_time, bool &success, double *charge,
+                double *boxlo, double *prd);
 
 
   // --------------------------- TYPE DATA --------------------------
@@ -115,11 +115,12 @@ public:
   UCL_D_Vec<int> atom_sametag;
 
   UCL_Kernel k_pair_distrib, k_pair_reneigh, k_pair_newsite;
+  UCL_Kernel k_pair_distrib_noev, *k_pair_dt_sel;
 
  private:
   bool _allocated;
   int t_ago;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp
index d0d6c7a3d2..7395506c2d 100644
--- a/lib/gpu/lal_lj_tip4p_long_ext.cpp
+++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp
@@ -62,7 +62,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   if (world_me==0)
     init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
         host_lj4, offset, special_lj, inum,
-        tH, tO, alpha, qdist, nall, 300,
+        tH, tO, alpha, qdist, nall, max_nbors,
         maxspecial, cell_size, gpu_split, screen,
         host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus,
         host_special_coul, qqrd2e, g_ewald, map_size, max_same);
@@ -83,7 +83,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     if (gpu_rank==i && world_me!=0)
       init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
           offset, special_lj, inum,
-          tH, tO, alpha, qdist, nall, 300, maxspecial,
+          tH, tO, alpha, qdist, nall, max_nbors, maxspecial,
           cell_size, gpu_split, screen, host_cut_ljsq,
           host_cut_coulsq, host_cut_coulsqplus,
           host_special_coul, qqrd2e,
@@ -97,7 +97,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    LJTIP4PLMF.estimate_gpu_overhead();
+    LJTIP4PLMF.estimate_gpu_overhead(2);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp
index 394d1f8a2f..e370b7bde5 100644
--- a/lib/gpu/lal_mie.cpp
+++ b/lib/gpu/lal_mie.cpp
@@ -113,20 +113,9 @@ double MieT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void MieT::loop(const bool _eflag, const bool _vflag) {
+int MieT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void MieT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &mie1, &mie3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &mie1, &mie3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
@@ -147,6 +136,7 @@ void MieT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Mie<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_mie.cu b/lib/gpu/lal_mie.cu
index 36ec8a496b..fedfaf157a 100644
--- a/lib/gpu/lal_mie.cu
+++ b/lib/gpu/lal_mie.cu
@@ -39,22 +39,25 @@ __kernel void k_mie(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -89,12 +92,12 @@ __kernel void k_mie(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(mie3[mtype].x*rgamR - mie3[mtype].y*rgamA) -
             mie3[mtype].z;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -105,9 +108,9 @@ __kernel void k_mie(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
@@ -126,6 +129,9 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 mie1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 mie3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -133,19 +139,19 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
     mie3[tid]=mie3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -180,12 +186,12 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(mie3[mtype].x*rgamR - mie3[mtype].y*rgamA) -
             mie3[mtype].z;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -196,8 +202,7 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_mie.h b/lib/gpu/lal_mie.h
index dfc2ee6e53..9a41596ccb 100644
--- a/lib/gpu/lal_mie.h
+++ b/lib/gpu/lal_mie.h
@@ -72,7 +72,7 @@ class Mie : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_mie_ext.cpp b/lib/gpu/lal_mie_ext.cpp
index f612de4336..5cbb9c29d2 100644
--- a/lib/gpu/lal_mie_ext.cpp
+++ b/lib/gpu/lal_mie_ext.cpp
@@ -58,7 +58,7 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1,
   if (world_me==0)
     init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2,
                       host_mie3, host_mie4, host_gamA, host_gamR,
-                      offset, special_lj, inum, nall, 300,
+                      offset, special_lj, inum, nall, max_nbors,
                       maxspecial, cell_size, gpu_split, screen);
 
   MLMF.device->world_barrier();
@@ -77,7 +77,7 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1,
     if (gpu_rank==i && world_me!=0)
       init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2,
                         host_mie3, host_mie4, host_gamA, host_gamR,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     MLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp
index 09da65d252..4bedc67ed7 100644
--- a/lib/gpu/lal_morse.cpp
+++ b/lib/gpu/lal_morse.cpp
@@ -112,20 +112,9 @@ double MorseT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void MorseT::loop(const bool _eflag, const bool _vflag) {
+int MorseT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -133,8 +122,8 @@ void MorseT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &mor1, &mor2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &mor1, &mor2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -147,6 +136,7 @@ void MorseT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Morse<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_morse.cu b/lib/gpu/lal_morse.cu
index d6bab1e131..b1c8f2673b 100644
--- a/lib/gpu/lal_morse.cu
+++ b/lib/gpu/lal_morse.cu
@@ -41,22 +41,25 @@ __kernel void k_morse(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -91,11 +94,11 @@ __kernel void k_morse(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=mor2[mtype].x*(dexp*dexp - 2.0*dexp) - mor2[mtype].y;
           energy+=e*factor_lj;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -106,9 +109,9 @@ __kernel void k_morse(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
@@ -127,27 +130,30 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 mor1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp2 mor2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     mor1[tid]=mor1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       mor2[tid]=mor2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -182,11 +188,11 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=mor2[mtype].x*(dm-dexp)-mor2[mtype].y;
           energy+=e*factor_lj;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -197,8 +203,7 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_morse.h b/lib/gpu/lal_morse.h
index bf5f1c0f8f..c5948d8be8 100644
--- a/lib/gpu/lal_morse.h
+++ b/lib/gpu/lal_morse.h
@@ -71,7 +71,7 @@ class Morse : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_morse_ext.cpp b/lib/gpu/lal_morse_ext.cpp
index 3b62d10305..f43676a1b5 100644
--- a/lib/gpu/lal_morse_ext.cpp
+++ b/lib/gpu/lal_morse_ext.cpp
@@ -56,7 +56,7 @@ int mor_gpu_init(const int ntypes, double **cutsq,
   int init_ok=0;
   if (world_me==0)
     init_ok=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   MORMF.device->world_barrier();
@@ -74,7 +74,7 @@ int mor_gpu_init(const int ntypes, double **cutsq,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     MORMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp
index 6c4890ef47..aabba49575 100644
--- a/lib/gpu/lal_neighbor.cpp
+++ b/lib/gpu/lal_neighbor.cpp
@@ -1,6 +1,7 @@
 /***************************************************************************
                                  neighbor.cpp
                              -------------------
+                            Nitin Dhamankar (Intel)
                             W. Michael Brown (ORNL)
                               Peng Wang (Nvidia)
 
@@ -32,22 +33,25 @@ int Neighbor::bytes_per_atom(const int max_nbors) const {
 }
 
 bool Neighbor::init(NeighborShared *shared, const int inum,
-                       const int host_inum, const int max_nbors,
-                       const int maxspecial, UCL_Device &devi,
-                       const int gpu_nbor, const int gpu_host,
-                       const bool pre_cut, const int block_cell_2d,
-                       const int block_cell_id, const int block_nbor_build,
-                       const int threads_per_atom, const int warp_size,
-                       const bool time_device,
-                       const std::string compile_flags) {
+                    const int host_inum, const int max_nbors,
+                    const int maxspecial, UCL_Device &devi, const int gpu_nbor,
+                    const int gpu_host, const bool pre_cut,
+                    const int block_cell_2d, const int block_cell_id,
+                    const int block_nbor_build, const int threads_per_atom,
+                    const int simd_size, const bool time_device,
+                    const std::string compile_flags, const bool ilist_map) {
   clear();
+  _ilist_map = ilist_map;
 
   _threads_per_atom=threads_per_atom;
   _block_cell_2d=block_cell_2d;
   _block_cell_id=block_cell_id;
-  _max_block_nbor_build=block_nbor_build;
   _block_nbor_build=block_nbor_build;
-  _warp_size=warp_size;
+  _simd_size=simd_size;
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (_block_nbor_build < _simd_size)
+    _block_nbor_build = _simd_size;
+  #endif
   _shared=shared;
   dev=&devi;
   _gpu_nbor=gpu_nbor;
@@ -90,7 +94,13 @@ bool Neighbor::init(NeighborShared *shared, const int inum,
     _max_atoms=1000;
 
   _max_host=static_cast<int>(static_cast<double>(host_inum)*1.10);
-  _max_nbors=(max_nbors/threads_per_atom+1)*threads_per_atom;
+
+  _max_neighbor_factor=1.0e-2*max_nbors*1.1;
+  if (_gpu_nbor != 1)
+    _max_nbors=0;
+  else
+    _max_nbors=300;
+  if (_old_max_nbors) _max_nbors=_old_max_nbors;
 
   _maxspecial=maxspecial;
   if (gpu_nbor==0)
@@ -103,8 +113,36 @@ bool Neighbor::init(NeighborShared *shared, const int inum,
   if (!success)
     return false;
 
-  if (_use_packing==false)
-    _shared->compile_kernels(devi,gpu_nbor,compile_flags);
+  if (_use_packing==false) {
+    #ifndef LAL_USE_OLD_NEIGHBOR
+      _shared->compile_kernels(devi, gpu_nbor, compile_flags+
+        " -DMAX_SUBGROUPS_PER_BLOCK="+toa(_block_nbor_build/_simd_size));
+    #else
+      _shared->compile_kernels(devi,gpu_nbor,compile_flags);
+    #endif
+
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    if (_gpu_nbor) {
+      #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || \
+          defined(CL_VERSION_3_0))
+      if (dev->has_subgroup_support()) {
+        int simd_size_kernel=
+          _shared->k_build_nbor.max_subgroup_size(_block_nbor_build);
+        if (_simd_size != simd_size_kernel) {
+          _simd_size = simd_size_kernel;
+          if (_block_nbor_build < _simd_size)
+            _block_nbor_build = _simd_size;
+          _shared->clear();
+          _shared->compile_kernels(devi, gpu_nbor, compile_flags+
+            " -DMAX_SUBGROUPS_PER_BLOCK="+toa(_block_nbor_build/_simd_size));
+        }
+      }
+      #endif
+      _bin_stencil.get_global(*(_shared->build_program),"bin_stencil");
+    }
+    #endif
+  }
+  _max_block_nbor_build=_block_nbor_build;
 
   return success;
 }
@@ -113,24 +151,44 @@ void Neighbor::alloc(bool &success) {
   dev_nbor.clear();
   host_acc.clear();
   int nt=_max_atoms+_max_host;
-  if (_use_packing==false || _gpu_nbor>0)
-    success=success &&
-            (dev_nbor.alloc((_max_nbors+2)*_max_atoms,*dev)==UCL_SUCCESS);
-  else
+  if (_max_nbors)
+    _max_nbors = ((_max_nbors-1)/_threads_per_atom+1)*_threads_per_atom;
+  if (_use_packing==false || _gpu_nbor>0) {
+    if (_max_nbors)
+      success=success &&
+        (dev_nbor.alloc((_max_nbors+2)*_max_atoms,*dev)==UCL_SUCCESS);
+  } else
     success=success && (dev_nbor.alloc(3*_max_atoms,*dev,
                                        UCL_READ_ONLY)==UCL_SUCCESS);
-  success=success && (host_acc.alloc(nt*2,*dev,
-                                     UCL_READ_WRITE)==UCL_SUCCESS);
+  if (_gpu_nbor != 2 || _max_host>0)
+    success=success && (host_acc.alloc(nt*2,*dev,
+                                       UCL_READ_WRITE)==UCL_SUCCESS);
 
   _c_bytes=dev_nbor.row_bytes();
   if (_alloc_packed) {
+    if (_use_packing==false) {
+      dev_packed_begin.clear();
+      success=success && (dev_packed_begin.alloc(_max_atoms,*dev,
+         _packed_permissions)==UCL_SUCCESS);
+    }
+
     dev_packed.clear();
-    success=success && (dev_packed.alloc((_max_nbors+2)*_max_atoms,*dev,
-                                         _packed_permissions)==UCL_SUCCESS);
-    dev_ilist.clear();
-    success=success && (dev_ilist.alloc(_max_atoms,*dev,
-                                      UCL_READ_WRITE)==UCL_SUCCESS);
-    _c_bytes+=dev_packed.row_bytes()+dev_ilist.row_bytes();
+    if (_max_nbors)
+      success=success && (dev_packed.alloc((_max_nbors+2)*_max_atoms,*dev,
+                                           _packed_permissions)==UCL_SUCCESS);
+    if (_ilist_map) {
+      if (_gpu_nbor) {
+        if (three_ilist.numel()==0)
+          success=success && (three_ilist.alloc(16,*dev,UCL_READ_WRITE,
+                                                UCL_READ_ONLY)==UCL_SUCCESS);
+      } else {
+        three_ilist.clear();
+        success=success && (three_ilist.alloc(_max_atoms,*dev,UCL_READ_WRITE,
+                                              UCL_READ_ONLY)==UCL_SUCCESS);
+      }
+      _c_bytes+=three_ilist.row_bytes();
+    }
+    _c_bytes+=dev_packed.row_bytes()+dev_packed_begin.row_bytes();
   }
   if (_max_host>0) {
     nbor_host.clear();
@@ -138,8 +196,9 @@ void Neighbor::alloc(bool &success) {
     host_ilist.clear();
     host_jlist.clear();
 
-    success=(nbor_host.alloc(_max_nbors*_max_host,*dev,UCL_READ_WRITE,
-                             UCL_READ_WRITE)==UCL_SUCCESS) && success;
+    if (_max_nbors)
+      success=(nbor_host.alloc(_max_nbors*_max_host,*dev,UCL_READ_WRITE,
+                               UCL_READ_WRITE)==UCL_SUCCESS) && success;
     success=success && (dev_numj_host.alloc(_max_host,*dev,
                                             UCL_READ_WRITE)==UCL_SUCCESS);
     success=success && (host_ilist.alloc(nt,*dev,UCL_NOT_PINNED)==UCL_SUCCESS);
@@ -157,7 +216,8 @@ void Neighbor::alloc(bool &success) {
       ptr+=_max_nbors;
     }
     _c_bytes+=nbor_host.device.row_bytes()+dev_numj_host.row_bytes();
-  } else {
+  } else if (dev_nbor.numel()) {
+    if (!success) return;
     // Some OpenCL implementations return errors for nullptr pointers as args
     nbor_host.device.view(dev_nbor);
     dev_numj_host.view(dev_nbor);
@@ -188,6 +248,12 @@ void Neighbor::clear() {
   if (_ncells>0) {
     _ncells=0;
     cell_counts.clear();
+#ifndef LAL_USE_OLD_NEIGHBOR
+    cell_subgroup_counts.clear();
+    subgroup2cell.clear();
+    _host_bin_stencil.clear();
+    _bin_stencil.clear();
+#endif
     if (_gpu_nbor==2)
       delete [] cell_iter;
   }
@@ -195,12 +261,15 @@ void Neighbor::clear() {
     _allocated=false;
     _nbor_time_avail=false;
 
+    _old_max_nbors=_max_nbors;
+    _max_nbors=0;
     host_packed.clear();
     host_acc.clear();
-    dev_ilist.clear();
+    three_ilist.clear();
     dev_nbor.clear();
     nbor_host.clear();
     dev_packed.clear();
+    dev_packed_begin.clear();
     dev_numj_host.clear();
     host_ilist.clear();
     host_jlist.clear();
@@ -236,9 +305,9 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
   UCL_H_Vec<int> ilist_view;
   ilist_view.view(ilist,inum,*dev);
   ucl_copy(dev_nbor,ilist_view,false);
-
-  UCL_D_Vec<int> nbor_offset;
-  UCL_H_Vec<int> host_offset;
+  #ifndef GERYON_OCL_FLUSH
+  dev_nbor.flush();
+  #endif
 
   int copy_count=0;
   int ij_count=0;
@@ -263,9 +332,12 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
 
       if (ij_count==IJ_SIZE) {
         dev_nbor.sync();
-        host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
-        nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
-        ucl_copy(nbor_offset,host_offset,true);
+        _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
+        _nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
+        ucl_copy(_nbor_offset,_host_offset,true);
+        #ifndef GERYON_OCL_FLUSH
+        _nbor_offset.flush();
+        #endif
         copy_count++;
         ij_count=0;
         dev_count+=IJ_SIZE;
@@ -275,21 +347,29 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
   }
   if (ij_count!=0) {
     dev_nbor.sync();
-    host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
-    nbor_offset.view_offset(dev_count,dev_packed,ij_count);
-    ucl_copy(nbor_offset,host_offset,true);
+    _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
+    _nbor_offset.view_offset(dev_count,dev_packed,ij_count);
+    ucl_copy(_nbor_offset,_host_offset,true);
+  }
+  _acc_view.view_offset(inum,dev_nbor,inum*2);
+  if (_use_packing)
+    ucl_copy(_acc_view,host_acc,inum*2,true);
+  else {
+    ucl_copy(_acc_view,host_acc,inum,true);
+    _host_offset.view_offset(inum,host_acc,inum);
+    ucl_copy(dev_packed_begin,_host_offset,inum,true);
   }
-  UCL_D_Vec<int> acc_view;
-  acc_view.view_offset(inum,dev_nbor,inum*2);
-  ucl_copy(acc_view,host_acc,inum*2,true);
 
-  UCL_H_Vec<int> host_view;
-  host_view.alloc(_max_atoms,*dev,UCL_READ_WRITE);
-  for (int ii=0; ii<inum; ii++) {
-    int i=ilist[ii];
-    host_view[i] = ii;
+  if (_ilist_map && _gpu_nbor==0) {
+    #ifndef GERYON_OCL_FLUSH
+    _acc_view.flush();
+    #endif
+    for (int ii=0; ii<inum; ii++) {
+      int i=ilist[ii];
+      three_ilist[i] = ii;
+    }
+    three_ilist.update_device(inum,true);
   }
-  ucl_copy(dev_ilist,host_view,true);
 
   time_nbor.stop();
 
@@ -298,7 +378,8 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
     int GX=static_cast<int>(ceil(static_cast<double>(inum)*_threads_per_atom/
                                  block_size));
     _shared->k_nbor.set_size(GX,block_size);
-    _shared->k_nbor.run(&dev_nbor, &dev_packed, &inum, &_threads_per_atom);
+    _shared->k_nbor.run(&dev_nbor, &dev_packed, &dev_packed_begin, &inum,
+                        &_threads_per_atom);
     time_kernel.stop();
   }
 }
@@ -315,9 +396,6 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
   ilist_view.view(ilist,inum,*dev);
   ucl_copy(dev_nbor,ilist_view,false);
 
-  UCL_D_Vec<int> nbor_offset;
-  UCL_H_Vec<int> host_offset;
-
   int copy_count=0;
   int ij_count=0;
   int acc_count=0;
@@ -346,9 +424,9 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
 
       if (ij_count==IJ_SIZE) {
         dev_nbor.sync();
-        host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
-        nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
-        ucl_copy(nbor_offset,host_offset,true);
+        _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
+        _nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
+        ucl_copy(_nbor_offset,_host_offset,true);
         copy_count++;
         ij_count=0;
         dev_count+=IJ_SIZE;
@@ -358,13 +436,18 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
   }
   if (ij_count!=0) {
     dev_nbor.sync();
-    host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
-    nbor_offset.view_offset(dev_count,dev_packed,ij_count);
-    ucl_copy(nbor_offset,host_offset,true);
+    _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
+    _nbor_offset.view_offset(dev_count,dev_packed,ij_count);
+    ucl_copy(_nbor_offset,_host_offset,true);
+  }
+  _acc_view.view_offset(inum,dev_nbor,inum*2);
+  if (_use_packing)
+    ucl_copy(_acc_view,host_acc,inum*2,true);
+  else {
+    ucl_copy(_acc_view,host_acc,inum,true);
+    _host_offset.view_offset(inum,host_acc,inum);
+    ucl_copy(dev_packed_begin,_host_offset,inum,true);
   }
-  UCL_D_Vec<int> acc_view;
-  acc_view.view_offset(inum,dev_nbor,inum*2);
-  ucl_copy(acc_view,host_acc,inum*2,true);
   time_nbor.stop();
 
   if (_use_packing==false) {
@@ -372,20 +455,28 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
     int GX=static_cast<int>(ceil(static_cast<double>(inum)*_threads_per_atom/
                                  block_size));
     _shared->k_nbor.set_size(GX,block_size);
-    _shared->k_nbor.run(&dev_nbor, &dev_packed, &inum, &_threads_per_atom);
+    _shared->k_nbor.run(&dev_nbor, &dev_packed, &dev_packed_begin, &inum,
+                        &_threads_per_atom);
     time_kernel.stop();
   }
 }
 
 template <class numtyp, class acctyp>
-void Neighbor::resize_max_neighbors(const int maxn, bool &success) {
+void Neighbor::resize_max_neighbors(int maxn, bool &success) {
+  if (maxn == 0) maxn = 1;
   if (maxn>_max_nbors) {
     int mn=static_cast<int>(static_cast<double>(maxn)*1.10);
-    mn=(mn/_threads_per_atom+1)*_threads_per_atom;
-    success=success && (dev_nbor.resize((mn+1)*_max_atoms)==UCL_SUCCESS);
+    mn = ((mn-1)/_threads_per_atom+1)*_threads_per_atom;
+    dev_nbor.clear();
+    success=success &&
+      (dev_nbor.alloc((mn+2)*_max_atoms,*dev)==UCL_SUCCESS);
+    if (!success) return;
     _gpu_bytes=dev_nbor.row_bytes();
     if (_max_host>0) {
-      success=success && (nbor_host.resize(mn*_max_host)==UCL_SUCCESS);
+      nbor_host.clear();
+      success=(nbor_host.alloc(mn*_max_host,*dev,UCL_READ_WRITE,
+                               UCL_READ_WRITE)==UCL_SUCCESS) && success;
+      if (!success) return;
       int *ptr=nbor_host.host.begin();
       for (int i=0; i<_max_host; i++) {
         host_jlist[i]=ptr;
@@ -397,7 +488,9 @@ void Neighbor::resize_max_neighbors(const int maxn, bool &success) {
       dev_numj_host.view(dev_nbor);
     }
     if (_alloc_packed) {
-      success=success && (dev_packed.resize((mn+2)*_max_atoms)==UCL_SUCCESS);
+      dev_packed.clear();
+      success=success && (dev_packed.alloc((mn+2)*_max_atoms,*dev,
+                                           _packed_permissions)==UCL_SUCCESS);
       _gpu_bytes+=dev_packed.row_bytes();
     }
     _max_nbors=mn;
@@ -409,32 +502,66 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
                                const int nall, Atom<numtyp,acctyp> &atom,
                                double *sublo, double *subhi, tagint *tag,
                                int **nspecial, tagint **special, bool &success,
-                               int &mn) {
+                               int &mn, UCL_Vector<int,int> &error_flag) {
   _nbor_time_avail=true;
   const int nt=inum+host_inum;
 
+  const double subx = subhi[0]-sublo[0];
+  const double suby = subhi[1]-sublo[1];
+  const double subz = subhi[2]-sublo[2];
+
   // Calculate number of cells and allocate storage for binning as necessary
-  int ncellx, ncelly, ncellz, ncell_3d;
-  int ghost_cells=2*_cells_in_cutoff;
-  ncellx = static_cast<int>(ceil((subhi[0]-sublo[0])/_cell_size))+ghost_cells;
-  ncelly = static_cast<int>(ceil((subhi[1]-sublo[1])/_cell_size))+ghost_cells;
-  ncellz = static_cast<int>(ceil((subhi[2]-sublo[2])/_cell_size))+ghost_cells;
-  ncell_3d = ncellx * ncelly * ncellz;
+  int ncellx, ncelly, ncellz;
+  int cells_in_cutoff=static_cast<int>(ceil(_cutoff/_cell_size));
+  int ghost_cells=2*cells_in_cutoff;
+  ncellx = static_cast<int>(ceil(subx/_cell_size))+ghost_cells;
+  ncelly = static_cast<int>(ceil(suby/_cell_size))+ghost_cells;
+  ncellz = static_cast<int>(ceil(subz/_cell_size))+ghost_cells;
+
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (_auto_cell_size && subz>0.0) {
+    if (_old_ncellx!=ncellx || _old_ncelly!=ncelly || _old_ncellz!=ncellz) {
+      _cell_size = _shared->best_cell_size(subx, suby, subz, nt, _cutoff);
+      cells_in_cutoff=static_cast<int>(ceil(_cutoff/_cell_size));
+      ghost_cells=2*cells_in_cutoff;
+      ncellx = static_cast<int>(ceil(subx/_cell_size))+ghost_cells;
+      ncelly = static_cast<int>(ceil(suby/_cell_size))+ghost_cells;
+      ncellz = static_cast<int>(ceil(subz/_cell_size))+ghost_cells;
+    }
+  }
+  #endif
+
+  int ncell_3d = ncellx * ncelly * ncellz;
   if (ncell_3d+1>_ncells) {
     cell_counts.clear();
+#ifndef LAL_USE_OLD_NEIGHBOR
+    cell_subgroup_counts.clear();
+#endif
 
     if (_gpu_nbor==2) {
       if (_ncells>0)
         delete [] cell_iter;
       cell_iter = new int[ncell_3d+1];
-      cell_counts.alloc(ncell_3d+1,dev_nbor,UCL_READ_WRITE,UCL_READ_ONLY);
+      success = success && (cell_counts.alloc(ncell_3d+1,*dev,
+                               UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS);
+#ifndef LAL_USE_OLD_NEIGHBOR
+      success = success && (cell_subgroup_counts.alloc(ncell_3d+1,*dev,
+                               UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS);
+      if (!success) return;
+      cell_subgroup_counts.host[0]=0;
+#endif
     } else {
       cell_counts.device.clear();
-      cell_counts.device.alloc(ncell_3d+1,dev_nbor);
+      success = success && (cell_counts.device.alloc(ncell_3d+1,
+                                                     *dev) == UCL_SUCCESS);
     }
+    if (!success) return;
 
     _ncells=ncell_3d+1;
     _cell_bytes=cell_counts.device.row_bytes();
+#ifndef LAL_USE_OLD_NEIGHBOR
+    _cell_bytes+=cell_subgroup_counts.row_bytes()+subgroup2cell.row_bytes();
+#endif
   }
 
   const numtyp cutoff_cast=static_cast<numtyp>(_cutoff);
@@ -463,7 +590,13 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
   }
 
   // If binning on CPU, do this now
+#ifndef LAL_USE_OLD_NEIGHBOR
+  int subgroup_count = 0;
+#endif
   if (_gpu_nbor==2) {
+    #ifndef GERYON_OCL_FLUSH
+    dev_nbor.flush();
+    #endif
     double stime = MPI_Wtime();
     int *cell_id=atom.host_cell_id.begin();
     int *particle_id=atom.host_particle_id.begin();
@@ -472,21 +605,21 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
     cell_counts.host.zero();
     double i_cell_size=1.0/_cell_size;
 
-    int offset_hi=_cells_in_cutoff+1;
+    int offset_hi=cells_in_cutoff+1;
     for (int i=0; i<nt; i++) {
       double px, py, pz;
       px=x[i][0]-sublo[0];
       py=x[i][1]-sublo[1];
       pz=x[i][2]-sublo[2];
 
-      int ix = static_cast<int>(px*i_cell_size+1);
-      ix = std::max(ix,_cells_in_cutoff);
+      int ix = static_cast<int>(px*i_cell_size+cells_in_cutoff);
+      ix = std::max(ix,cells_in_cutoff);
       ix = std::min(ix,ncellx-offset_hi);
-      int iy = static_cast<int>(py*i_cell_size+1);
-      iy = std::max(iy,_cells_in_cutoff);
+      int iy = static_cast<int>(py*i_cell_size+cells_in_cutoff);
+      iy = std::max(iy,cells_in_cutoff);
       iy = std::min(iy,ncelly-offset_hi);
-      int iz = static_cast<int>(pz*i_cell_size+1);
-      iz = std::max(iz,_cells_in_cutoff);
+      int iz = static_cast<int>(pz*i_cell_size+cells_in_cutoff);
+      iz = std::max(iz,cells_in_cutoff);
       iz = std::min(iz,ncellz-offset_hi);
 
       int id = ix+iy*ncellx+iz*ncellx*ncelly;
@@ -494,19 +627,40 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
       cell_counts[id+1]++;
     }
 
+#ifndef LAL_USE_OLD_NEIGHBOR
+    // populate subgroup counts only for the local atoms
+    for (int i=1; i<_ncells; i++) {
+      cell_subgroup_counts[i] = ceil(static_cast<double>(cell_counts[i]) /
+                                     _simd_size);
+      subgroup_count += cell_subgroup_counts[i];
+      cell_subgroup_counts[i] += cell_subgroup_counts[i-1];
+    }
+    if (subgroup_count > subgroup2cell.numel()) {
+      subgroup2cell.clear();
+      success = success && (subgroup2cell.alloc(1.1*subgroup_count,*dev,
+                                UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS);
+      if (!success) return;
+      _cell_bytes=cell_counts.device.row_bytes() +
+        cell_subgroup_counts.row_bytes()+subgroup2cell.row_bytes();
+    }
+    for (int i=1; i<_ncells; i++)
+      for (int j=cell_subgroup_counts[i-1]; j<cell_subgroup_counts[i]; j++)
+        subgroup2cell[j] = i-1;
+#endif
+
     for (int i=nt; i<nall; i++) {
       double px, py, pz;
-      px=x[i][0]-sublo[0];
-      py=x[i][1]-sublo[1];
-      pz=x[i][2]-sublo[2];
+      px=x[i][0]-sublo[0]+_cell_size*cells_in_cutoff;
+      py=x[i][1]-sublo[1]+_cell_size*cells_in_cutoff;
+      pz=x[i][2]-sublo[2]+_cell_size*cells_in_cutoff;
 
-      int ix = static_cast<int>(px*i_cell_size+1);
+      int ix = static_cast<int>(px*i_cell_size);
       ix = std::max(ix,0);
       ix = std::min(ix,ncellx-1);
-      int iy = static_cast<int>(py*i_cell_size+1);
+      int iy = static_cast<int>(py*i_cell_size);
       iy = std::max(iy,0);
       iy = std::min(iy,ncelly-1);
-      int iz = static_cast<int>(pz*i_cell_size+1);
+      int iz = static_cast<int>(pz*i_cell_size);
       iz = std::max(iz,0);
       iz = std::min(iz,ncellz-1);
 
@@ -518,21 +672,54 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
     mn=0;
     for (int i=0; i<_ncells; i++)
       mn=std::max(mn,cell_counts[i]);
-    mn*=8;
-    set_nbor_block_size(mn/2);
-
+    double mind=std::min(subx,suby);
+    mind=std::min(mind,subz) + _cutoff;
+    double ics;
+    if (mind >= _cell_size) ics = i_cell_size;
+    else ics = 1.0 / mind;
+    double vadjust=_cutoff*ics;
+    vadjust*=vadjust*vadjust*4.1888;
+    if (_cutoff < _cell_size) vadjust*=1.46;
+    mn=std::max(mn,static_cast<int>(ceil(_max_neighbor_factor*vadjust*mn)));
+    if (mn<33) mn+=3;
     resize_max_neighbors<numtyp,acctyp>(mn,success);
+    set_nbor_block_size(mn/2);
     if (!success)
       return;
     _total_atoms=nt;
 
+    // For neighbor builds for host atoms, _max_nbors is used for neighbor
+    // allocation offsets.
+    if (_max_host > 0) mn=_max_nbors;
+
     cell_iter[0]=0;
     for (int i=1; i<_ncells; i++) {
       cell_counts[i]+=cell_counts[i-1];
       cell_iter[i]=cell_counts[i];
     }
     time_hybrid1.start();
-    cell_counts.update_device(true);
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    if (_old_ncellx!=ncellx || _old_ncelly!=ncelly || _old_ncellz!=ncellz) {
+      _old_ncellx = ncellx;
+      _old_ncelly = ncelly;
+      _old_ncellz = ncellz;
+      const int bin_stencil_stride = cells_in_cutoff * 2 + 1;
+      const int bin_stencil_size = bin_stencil_stride * bin_stencil_stride;
+      if (bin_stencil_size > _host_bin_stencil.numel())
+        _host_bin_stencil.alloc(bin_stencil_size,*dev);
+        for (int s = 0; s<bin_stencil_size; s++) {
+          const int nbory = s % bin_stencil_stride - cells_in_cutoff;
+          const int nborz = s / bin_stencil_stride - cells_in_cutoff;
+          _host_bin_stencil[s] = nbory*ncellx + nborz*ncellx*ncelly;
+        }
+      _bin_stencil.update_device(_host_bin_stencil,bin_stencil_size);
+    }
+    #endif
+    cell_counts.update_device(ncell_3d+1,true);
+#ifndef LAL_USE_OLD_NEIGHBOR
+    cell_subgroup_counts.update_device(ncell_3d+1,true);
+    subgroup2cell.update_device(subgroup_count,true);
+#endif
     time_hybrid1.stop();
     for (int i=0; i<nall; i++) {
       int celli=cell_id[i];
@@ -541,7 +728,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
       particle_id[ploc]=i;
     }
     time_hybrid2.start();
-    ucl_copy(atom.dev_particle_id,atom.host_particle_id,true);
+    ucl_copy(atom.dev_particle_id,atom.host_particle_id,nall,true);
     time_hybrid2.stop();
     _bin_time+=MPI_Wtime()-stime;
   }
@@ -563,7 +750,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
     _shared->k_cell_id.run(&atom.x, &atom.dev_cell_id,
                            &atom.dev_particle_id, &sublo0, &sublo1,
                            &sublo2, &i_cell_size, &ncellx, &ncelly, &ncellz,
-                           &nt, &nall, &_cells_in_cutoff);
+                           &nt, &nall, &cells_in_cutoff);
 
     atom.sort_neighbor(nall);
 
@@ -575,22 +762,37 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
 
   /* build the neighbor list */
   const int cell_block=_block_nbor_build;
+#ifndef LAL_USE_OLD_NEIGHBOR
+  int nblocks = (subgroup_count-1)/(cell_block/_simd_size)+1;
+  _shared->k_build_nbor.set_size(nblocks, cell_block);
+  _shared->k_build_nbor.run(&atom.x, &atom.dev_particle_id,
+                            &cell_counts, &dev_nbor, &nbor_host,
+                            &dev_numj_host, &mn, &cutoff_cast, &ncellx,
+                            &ncelly, &ncellz, &inum, &nt, &nall,
+                            &_threads_per_atom, &cells_in_cutoff,
+                            &cell_subgroup_counts, &subgroup2cell,
+                            &subgroup_count, _bin_stencil.begin(),
+                            &error_flag);
+  error_flag.update_host();
+#else
   _shared->k_build_nbor.set_size(ncellx-ghost_cells,(ncelly-ghost_cells)*
                                  (ncellz-ghost_cells),cell_block,1);
   _shared->k_build_nbor.run(&atom.x, &atom.dev_particle_id,
                             &cell_counts, &dev_nbor, &nbor_host,
-                            &dev_numj_host, &_max_nbors, &cutoff_cast, &ncellx,
+                            &dev_numj_host, &mn, &cutoff_cast, &ncellx,
                             &ncelly, &ncellz, &inum, &nt, &nall,
-                            &_threads_per_atom, &_cells_in_cutoff);
+                            &_threads_per_atom, &cells_in_cutoff);
+#endif
 
   /* Get the maximum number of nbors and realloc if necessary */
-  UCL_D_Vec<int> numj;
-  numj.view_offset(inum,dev_nbor,inum);
-  ucl_copy(host_acc,numj,inum,true);
-  if (nt>inum) {
-    UCL_H_Vec<int> host_offset;
-    host_offset.view_offset(inum,host_acc,nt-inum);
-    ucl_copy(host_offset,dev_numj_host,nt-inum,true);
+  UCL_D_Vec<int> _numj_view;
+  if (_gpu_nbor!=2 || inum<nt) {
+    _numj_view.view_offset(inum,dev_nbor,inum);
+    ucl_copy(host_acc,_numj_view,inum,true);
+    if (nt>inum) {
+      _host_offset.view_offset(inum,host_acc,nt-inum);
+      ucl_copy(_host_offset,dev_numj_host,nt-inum,true);
+    }
   }
 
   if (_gpu_nbor!=2) {
@@ -608,7 +810,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
       if (_time_device)
         time_kernel.add_to_total();
       build_nbor_list(x, inum, host_inum, nall, atom, sublo, subhi, tag,
-                      nspecial, special, success, mn);
+                      nspecial, special, success, mn, error_flag);
       return;
     }
   }
@@ -634,5 +836,5 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
 template void Neighbor::build_nbor_list<PRECISION,ACC_PRECISION>
      (double **x, const int inum, const int host_inum, const int nall,
       Atom<PRECISION,ACC_PRECISION> &atom, double *sublo, double *subhi,
-      tagint *, int **, tagint **, bool &success, int &mn);
-
+      tagint *, int **, tagint **, bool &success, int &mn,
+      UCL_Vector<int,int> &error_flag);
diff --git a/lib/gpu/lal_neighbor.h b/lib/gpu/lal_neighbor.h
index 996deaff6d..5939567a41 100644
--- a/lib/gpu/lal_neighbor.h
+++ b/lib/gpu/lal_neighbor.h
@@ -1,6 +1,7 @@
 /***************************************************************************
                                   neighbor.h
                              -------------------
+                            Nitin Dhamankar (Intel)
                             W. Michael Brown (ORNL)
                               Peng Wang (Nvidia)
 
@@ -19,14 +20,25 @@
 
 #include "lal_atom.h"
 #include "lal_neighbor_shared.h"
+#include <sstream>
 
 #define IJ_SIZE 131072
 
+#if !defined(USE_OPENCL) && !defined(USE_HIP)
+#ifndef LAL_USE_OLD_NEIGHBOR
+// Issue with incorrect results with CUDA 11.2
+#if (CUDA_VERSION > 11019) && (CUDA_VERSION < 11030)
+#define LAL_USE_OLD_NEIGHBOR
+#endif
+#endif
+#endif
+
 namespace LAMMPS_AL {
 
 class Neighbor {
  public:
-  Neighbor() : _allocated(false), _use_packing(false), _ncells(0) {}
+  Neighbor() : _allocated(false), _use_packing(false), _ncells(0),
+    _old_max_nbors(0) {}
   ~Neighbor() { clear(); }
 
   /// Determine whether neighbor unpacking should be used
@@ -37,7 +49,7 @@ class Neighbor {
   /// Clear any old data and setup for new LAMMPS run
   /** \param inum Initial number of particles whose neighbors stored on device
     * \param host_inum Initial number of particles whose nbors copied to host
-    * \param max_nbors Initial number of rows in the neighbor matrix
+    * \param max_nbors Factor (in percentage) applied to density calculated max
     * \param gpu_nbor 0 if neighboring will be performed on host
     *        gpu_nbor 1 if neighboring will be performed on device
     *        gpu_nbor 2 if binning on host and neighboring on device
@@ -48,33 +60,41 @@ class Neighbor {
     *                than the force kernel
     * \param threads_per_atom Number of threads used per atom for force
     *                         calculation
-    * \param compile_flags Flags for JIT compiling **/
+    * \param compile_flags Flags for JIT compiling
+    * \param ilist_map true if ilist mapping data structures used (3-body) **/
   bool init(NeighborShared *shared, const int inum, const int host_inum,
             const int max_nbors, const int maxspecial, UCL_Device &dev,
             const int gpu_nbor, const int gpu_host, const bool pre_cut,
             const int block_cell_2d, const int block_cell_id,
             const int block_nbor_build, const int threads_per_atom,
-            const int warp_size, const bool time_device,
-            const std::string compile_flags);
+            const int simd_size, const bool time_device,
+            const std::string compile_flags, const bool ilist_map);
 
-  /// Set the size of the cutoff+skin
-  inline void cell_size(const double size, const double cutoff) {
-    _cell_size=size;
+  /// Set the cutoff+skin
+  inline void set_cutoff(const double cutoff) {
     _cutoff=cutoff;
-    if (cutoff>size)
-      _cells_in_cutoff=static_cast<int>(ceil(cutoff/size));
-    else
-      _cells_in_cutoff=1;
+
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    _cell_size=_shared->cell_size();
+    _auto_cell_size=_shared->auto_cell_size();
+    const int cells_in_cutoff=static_cast<int>(ceil(_cutoff/_cell_size));
+    if (cells_in_cutoff > 2) _cell_size=_cutoff*0.5;
+    _old_ncellx = _old_ncelly = _old_ncellz = -1;
+    #else
+    _cell_size=cutoff;
+    _auto_cell_size=false;
+    #endif
   }
 
-  /// Get the size of the cutoff+skin
-  inline double cell_size() const { return _cell_size; }
+  /// Get the cutoff+skin
+  inline double cutoff() { return _cutoff; }
 
   /// Check if there is enough memory for neighbor data and realloc if not
   /** \param inum Number of particles whose nbors will be stored on device
     * \param max_nbor Current max number of neighbors for a particle
     * \param success False if insufficient memory **/
-  inline void resize(const int inum, const int max_nbor, bool &success) {
+  inline void resize(const int inum, int max_nbor, bool &success) {
+    if (max_nbor == 0) max_nbor = 1;
     if (inum>_max_atoms || max_nbor>_max_nbors) {
       _max_atoms=static_cast<int>(static_cast<double>(inum)*1.10);
       if (max_nbor>_max_nbors)
@@ -88,8 +108,9 @@ class Neighbor {
     * \param host_inum Number of particles whose nbors will be copied to host
     * \param max_nbor Current max number of neighbors for a particle
     * \param success False if insufficient memory **/
-  inline void resize(const int inum, const int host_inum, const int max_nbor,
+  inline void resize(const int inum, const int host_inum, int max_nbor,
                      bool &success) {
+    if (max_nbor == 0) max_nbor = 1;
     if (inum>_max_atoms || max_nbor>_max_nbors || host_inum>_max_host) {
       _max_atoms=static_cast<int>(static_cast<double>(inum)*1.10);
       _max_host=static_cast<int>(static_cast<double>(host_inum)*1.10);
@@ -99,15 +120,8 @@ class Neighbor {
     }
   }
 
-  inline void acc_timers() {
+  inline void acc_timers(FILE *screen) {
     if (_nbor_time_avail) {
-      if (_gpu_nbor==2) {
-        int mn=0;
-        for (int i=0; i<_total_atoms; i++)
-          mn=std::max(mn,host_acc[i]);
-        if (mn>_max_nbors)
-          assert(0==1);
-      }
       if (_time_device) {
         time_nbor.add_to_total();
         if (_use_packing==false) time_kernel.add_to_total();
@@ -172,9 +186,10 @@ class Neighbor {
   /// Build nbor list on the device
   template <class numtyp, class acctyp>
   void build_nbor_list(double **x, const int inum, const int host_inum,
-                       const int nall, Atom<numtyp,acctyp> &atom, double *sublo,
-                       double *subhi, tagint *tag, int **nspecial, tagint **special,
-                       bool &success, int &max_nbors);
+                       const int nall, Atom<numtyp,acctyp> &atom,
+                       double *sublo, double *subhi, tagint *tag,
+                       int **nspecial, tagint **special, bool &success,
+                       int &max_nbors, UCL_Vector<int,int> &error_flag);
 
   /// Return the number of bytes used on device
   inline double gpu_bytes() {
@@ -193,14 +208,16 @@ class Neighbor {
     * - 3rd row is starting location in packed nbors
     * - Remaining rows are the neighbors arranged for coalesced access **/
   UCL_D_Vec<int> dev_nbor;
+  /// Starting location in packed neighbors used only by unpack kernel
+  UCL_D_Vec<int> dev_packed_begin;
   /// Packed storage for neighbor lists copied from host
   UCL_D_Vec<int> dev_packed;
   /// Host buffer for copying neighbor lists
   UCL_H_Vec<int> host_packed;
   /// Host storage for nbor counts (row 1) & accumulated neighbor counts (row2)
   UCL_H_Vec<int> host_acc;
-  /// Device storage for accessing atom indices from the neighbor list (3-body)
-  UCL_D_Vec<int> dev_ilist;
+  /// Storage for accessing atom indices from the neighbor list (3-body)
+  UCL_Vector<int,int> three_ilist;
 
   // ----------------- Data for GPU Neighbor Calculation ---------------
 
@@ -217,18 +234,36 @@ class Neighbor {
   UCL_D_Vec<tagint> dev_special, dev_special_t;
   /// Host/Device storage for number of particles per cell
   UCL_Vector<int,int> cell_counts;
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  /// Host/Device storage for number of subgroups per cell
+  UCL_Vector<int,int> cell_subgroup_counts;
+  /// Host/Device storage for subgroup to cell mapping
+  UCL_Vector<int,int> subgroup2cell;
+  #endif
   int *cell_iter;
 
   /// Device timers
   UCL_Timer time_nbor, time_kernel, time_hybrid1, time_hybrid2, time_transpose;
 
+  /// Effective SIMD width of neighbor build kernel
+  inline int simd_size() { return _simd_size; }
+
+  template <class t>
+    inline std::string toa(const t& in) {
+    std::ostringstream o;
+    o.precision(2);
+    o << in;
+    return o.str();
+  }
+
  private:
   NeighborShared *_shared;
   UCL_Device *dev;
   bool _allocated, _use_packing, _nbor_time_avail, _time_device;
   int _gpu_nbor, _max_atoms, _max_nbors, _max_host, _nbor_pitch, _maxspecial;
-  bool _gpu_host, _alloc_packed;
-  double _cutoff, _cell_size, _bin_time;
+  int _old_max_nbors;
+  bool _gpu_host, _alloc_packed, _ilist_map, _auto_cell_size;
+  double _cutoff, _bin_time, _max_neighbor_factor, _cell_size;
   enum UCL_MEMOPT _packed_permissions;
 
   double _gpu_bytes, _c_bytes, _cell_bytes;
@@ -236,18 +271,29 @@ class Neighbor {
 
   int _block_cell_2d, _block_cell_id, _max_block_nbor_build, _block_nbor_build;
   int _ncells, _threads_per_atom, _total_atoms;
-  int _cells_in_cutoff;
 
   template <class numtyp, class acctyp>
-  inline void resize_max_neighbors(const int maxn, bool &success);
+  inline void resize_max_neighbors(int maxn, bool &success);
 
-  int _warp_size;
+  // For viewing host arrays for data copy operations
+  UCL_H_Vec<int> _host_offset;
+  UCL_D_Vec<int> _nbor_offset, _acc_view, _numj_view;
+
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  UCL_H_Vec<int> _host_bin_stencil;
+  UCL_Const _bin_stencil;
+  int _old_ncellx, _old_ncelly, _old_ncellz;
+  #endif
+
+  int _simd_size;
   inline void set_nbor_block_size(const int mn) {
-    int desired=mn/(2*_warp_size);
-    desired*=_warp_size;
-    if (desired<_warp_size) desired=_warp_size;
+    #ifdef LAL_USE_OLD_NEIGHBOR
+    int desired=mn/(2*_simd_size);
+    desired*=_simd_size;
+    if (desired<_simd_size) desired=_simd_size;
     else if (desired>_max_block_nbor_build) desired=_max_block_nbor_build;
     _block_nbor_build=desired;
+    #endif
   }
 };
 
diff --git a/lib/gpu/lal_neighbor_cpu.cu b/lib/gpu/lal_neighbor_cpu.cu
index f8b32e1746..3dfe23bdc2 100644
--- a/lib/gpu/lal_neighbor_cpu.cu
+++ b/lib/gpu/lal_neighbor_cpu.cu
@@ -19,6 +19,7 @@
 
 __kernel void kernel_unpack(__global int *dev_nbor,
                             const __global int *dev_ij,
+                            const __global int *dev_ij_begin,
                             const int inum, const int t_per_atom) {
   int tid=THREAD_ID_X;
   int offset=tid & (t_per_atom-1);
@@ -28,7 +29,7 @@ __kernel void kernel_unpack(__global int *dev_nbor,
     int nbor=ii+inum;
     int numj=dev_nbor[nbor];
     nbor+=inum;
-    int list=dev_nbor[nbor];
+    int list=dev_ij_begin[ii];
     int list_end=list+numj;
     list+=offset;
     nbor+=fast_mul(ii,t_per_atom-1)+offset;
@@ -40,4 +41,3 @@ __kernel void kernel_unpack(__global int *dev_nbor,
     }
   } // if ii
 }
-
diff --git a/lib/gpu/lal_neighbor_gpu.cu b/lib/gpu/lal_neighbor_gpu.cu
index f1da437c86..2aca505396 100644
--- a/lib/gpu/lal_neighbor_gpu.cu
+++ b/lib/gpu/lal_neighbor_gpu.cu
@@ -1,6 +1,7 @@
 // **************************************************************************
 //                               neighbor_gpu.cu
 //                             -------------------
+//                            Nitin Dhamankar (Intel)
 //                              Peng Wang (Nvidia)
 //                           W. Michael Brown (ORNL)
 //
@@ -32,7 +33,14 @@ _texture( pos_tex,float4);
 _texture_2d( pos_tex,int4);
 #endif
 
-__kernel void calc_cell_id(const numtyp4 *restrict pos,
+#ifdef NV_KERNEL
+#if (__CUDACC_VER_MAJOR__ == 11) && (__CUDACC_VER_MINOR__ == 2)
+// Issue with incorrect results in CUDA 11.2
+#define LAL_USE_OLD_NEIGHBOR
+#endif
+#endif
+
+__kernel void calc_cell_id(const numtyp4 *restrict x_,
                            unsigned *restrict cell_id,
                            int *restrict particle_id,
                            numtyp boxlo0, numtyp boxlo1, numtyp boxlo2,
@@ -43,7 +51,7 @@ __kernel void calc_cell_id(const numtyp4 *restrict pos,
 
   if (i < nall) {
     numtyp4 p;
-    fetch4(p,i,pos_tex); //pos[i];
+    fetch4(p,i,pos_tex); //x_[i];
 
     p.x -= boxlo0;
     p.y -= boxlo1;
@@ -138,16 +146,219 @@ __kernel void transpose(__global tagint *restrict out,
     out[j*rows_in+i] = block[ti][tj];
 }
 
+#ifndef LAL_USE_OLD_NEIGHBOR
+
+#define MAX_STENCIL_SIZE 25
+#if !defined(MAX_SUBGROUPS_PER_BLOCK)
+#define MAX_SUBGROUPS_PER_BLOCK 8
+#endif
+
+#if defined(NV_KERNEL) || defined(USE_HIP)
+__device__ __constant__  int bin_stencil[MAX_STENCIL_SIZE];
+#endif
+
 __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
-                                   const __global int *restrict cell_particle_id,
-                                   const __global int *restrict cell_counts,
-                                   __global int *nbor_list,
-                                   __global int *host_nbor_list,
-                                   __global int *host_numj,
-                                   int neigh_bin_size, numtyp cell_size,
-                                   int ncellx, int ncelly, int ncellz,
-                                   int inum, int nt, int nall, int t_per_atom,
-                                   int cells_in_cutoff)
+                            const __global int *restrict cell_particle_id,
+                            const __global int *restrict cell_counts,
+                            __global int *nbor_list,
+                            __global int *host_nbor_list,
+                            __global int *host_numj,
+                            int neigh_bin_size, numtyp cutoff_neigh,
+                            int ncellx, int ncelly, int ncellz,
+                            int inum, int nt, int nall, int t_per_atom,
+                            int cells_in_cutoff,
+                            const __global int *restrict cell_subgroup_counts,
+                            const __global int *restrict subgroup2cell,
+                            int subgroup_count,
+#if defined(NV_KERNEL) || defined(USE_HIP)
+                            int *not_used, __global int *error_flag)
+#else
+                            __constant int *bin_stencil,
+                            __global int *error_flag)
+#endif
+{
+  int tid = THREAD_ID_X;
+  int bsx = BLOCK_SIZE_X;
+  int simd_size = simd_size();
+  int subgroup_id_local = tid / simd_size;
+  int subgroup_id_global = BLOCK_ID_X * bsx / simd_size + subgroup_id_local;
+  int lane_id = tid % simd_size;
+
+#if (SHUFFLE_AVAIL == 0)
+  __local int cell_list_sh[BLOCK_NBOR_BUILD];
+  __local numtyp4 pos_sh[BLOCK_NBOR_BUILD];
+  __local int local_cell_counts[BLOCK_NBOR_BUILD];
+#endif
+  __local int local_begin[(MAX_STENCIL_SIZE+1)*MAX_SUBGROUPS_PER_BLOCK];
+  __local int local_counts[(MAX_STENCIL_SIZE+1)*MAX_SUBGROUPS_PER_BLOCK];
+
+  if (subgroup_id_global < subgroup_count) {
+    // identify own cell for subgroup (icell) and local atom (i) for the lane
+    int icell = subgroup2cell[subgroup_id_global];
+    int icell_end = cell_counts[icell+1];
+    int i = cell_counts[icell] + (subgroup_id_global -
+                                  cell_subgroup_counts[icell]) *
+      simd_size + lane_id;
+
+    // Get count of the number of iterations to finish all cells
+    const int bin_stencil_stride = cells_in_cutoff * 2 + 1;
+    const int bin_stencil_size = bin_stencil_stride * bin_stencil_stride;
+    int offset = 0;
+    int cell_count = 0, jcellyz, jcell_begin;
+    const int offset2 = subgroup_id_local * (MAX_STENCIL_SIZE+1);
+    const int niter = (bin_stencil_size - 1)/simd_size + 1;
+    int end_idx = simd_size;
+    for (int ni = 0; ni < niter; ni++) {
+      if (ni == niter - 1)
+        end_idx = bin_stencil_size - offset;
+      if (lane_id < end_idx) {
+        jcellyz = icell + bin_stencil[lane_id + offset];
+        jcell_begin = cell_counts[jcellyz - cells_in_cutoff];
+        local_begin[lane_id + offset2 + offset] = jcell_begin;
+            const int local_count = cell_counts[jcellyz + cells_in_cutoff + 1] -
+                                    jcell_begin;
+            cell_count += local_count;
+        local_counts[lane_id + offset2 + offset] = local_count;
+      }
+      offset += simd_size;
+    }
+
+#if (SHUFFLE_AVAIL == 0)
+    local_cell_counts[tid] = cell_count;
+    offset = subgroup_id_local * simd_size;
+    for (unsigned int mask=simd_size/2; mask>0; mask>>=1) {
+      simdsync();
+      local_cell_counts[tid] += local_cell_counts[ offset + lane_id^mask ];
+    }
+    simdsync();
+    cell_count = local_cell_counts[tid];
+#else
+    #pragma unroll
+    for (unsigned int s=simd_size/2; s>0; s>>=1)
+      cell_count += shfl_xor(cell_count, s, simd_size);
+#endif
+
+    int num_iter = cell_count;
+    int remainder = num_iter % simd_size;
+    if (remainder == 0) remainder = simd_size;
+    if (num_iter) num_iter = (num_iter - 1) / simd_size + 1;
+
+    numtyp4 diff;
+    numtyp r2;
+
+    int pid_i = nall, lpid_j, stride;
+    numtyp4 atom_i, atom_j;
+    int cnt = 0;
+    __global int *neigh_counts, *neigh_list;
+
+    if (i < icell_end)
+      pid_i = cell_particle_id[i];
+
+    if (pid_i < nt) {
+      fetch4(atom_i,pid_i,pos_tex); //pos[i];
+    }
+
+    if (pid_i < inum) {
+      stride=inum;
+      neigh_counts=nbor_list+stride+pid_i;
+      neigh_list=neigh_counts+stride+pid_i*(t_per_atom-1);
+      stride=stride*t_per_atom-t_per_atom;
+      nbor_list[pid_i]=pid_i;
+    } else {
+      stride=0;
+      neigh_counts=host_numj+pid_i-inum;
+      neigh_list=host_nbor_list+(pid_i-inum)*neigh_bin_size;
+    }
+
+    // loop through neighbors
+    int bin_shift = 0;
+    int zy = -1;
+    int num_atom_cell = 0;
+    int cell_pos = lane_id;
+    end_idx = simd_size;
+    for (int ci = 0; ci < num_iter; ci++) {
+      cell_pos += simd_size;
+      while (cell_pos >= num_atom_cell && zy < bin_stencil_size) {
+        // Shift lane index into atom bins based on remainder from last bin
+        bin_shift += num_atom_cell % simd_size;
+        if (bin_shift >= simd_size) bin_shift -= simd_size;
+        cell_pos = lane_id - bin_shift;
+        if (cell_pos < 0) cell_pos += simd_size;
+        // Move to next bin
+        zy++;
+        jcell_begin = local_begin[offset2 + zy];
+        num_atom_cell = local_counts[offset2 + zy];
+      }
+
+      if (zy < bin_stencil_size) {
+        lpid_j =  cell_particle_id[jcell_begin + cell_pos];
+        fetch4(atom_j,lpid_j,pos_tex);
+#if (SHUFFLE_AVAIL == 0)
+        cell_list_sh[tid] = lpid_j;
+        pos_sh[tid].x = atom_j.x;
+        pos_sh[tid].y = atom_j.y;
+        pos_sh[tid].z = atom_j.z;
+      }
+      simdsync();
+#else
+      }
+#endif
+
+      if (ci == num_iter-1) end_idx = remainder;
+
+      for (int j = 0; j < end_idx; j++) {
+#if (SHUFFLE_AVAIL == 0)
+        int pid_j = cell_list_sh[offset+j]; // gather from shared memory
+        diff.x = atom_i.x - pos_sh[offset+j].x;
+        diff.y = atom_i.y - pos_sh[offset+j].y;
+        diff.z = atom_i.z - pos_sh[offset+j].z;
+#else
+        int pid_j = simd_broadcast_i(lpid_j, j, simd_size);
+#ifdef _DOUBLE_DOUBLE
+        diff.x = atom_i.x - simd_broadcast_d(atom_j.x, j, simd_size);
+        diff.y = atom_i.y - simd_broadcast_d(atom_j.y, j, simd_size);
+        diff.z = atom_i.z - simd_broadcast_d(atom_j.z, j, simd_size);
+#else
+        diff.x = atom_i.x - simd_broadcast_f(atom_j.x, j, simd_size);
+        diff.y = atom_i.y - simd_broadcast_f(atom_j.y, j, simd_size);
+        diff.z = atom_i.z - simd_broadcast_f(atom_j.z, j, simd_size);
+#endif
+#endif
+
+        r2 = diff.x*diff.x + diff.y*diff.y + diff.z*diff.z;
+//USE CUTOFFSQ?
+        if (r2 < cutoff_neigh*cutoff_neigh && pid_j != pid_i && pid_i < nt) {
+          if (cnt < neigh_bin_size) {
+            cnt++;
+            *neigh_list = pid_j;
+            neigh_list++;
+            if ((cnt & (t_per_atom-1))==0)
+              neigh_list=neigh_list+stride;
+          } else
+            *error_flag=1;
+        }
+      } // for j
+#if (SHUFFLE_AVAIL == 0)
+      simdsync();
+#endif
+    } // for (ci)
+    if (pid_i < nt)
+      *neigh_counts = cnt;
+  } // if (subgroup_id_global < subgroup_count)
+}
+
+#else
+
+__kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
+                                const __global int *restrict cell_particle_id,
+                                const __global int *restrict cell_counts,
+                                __global int *nbor_list,
+                                __global int *host_nbor_list,
+                                __global int *host_numj,
+                                int neigh_bin_size, numtyp cell_size,
+                                int ncellx, int ncelly, int ncellz,
+                                int inum, int nt, int nall, int t_per_atom,
+                                int cells_in_cutoff)
 {
   int tid = THREAD_ID_X;
   int ix = BLOCK_ID_X + cells_in_cutoff;
@@ -232,7 +443,7 @@ __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
                 diff.z = atom_i.z - pos_sh[j].z;
 
                 r2 = diff.x*diff.x + diff.y*diff.y + diff.z*diff.z;
-                if (r2 < cell_size*cell_size && pid_j != pid_i) { //  && r2 > 1e-5
+                if (r2 < cell_size*cell_size && pid_j != pid_i) {
                   cnt++;
                   if (cnt <= neigh_bin_size) {
                     *neigh_list = pid_j;
@@ -253,6 +464,8 @@ __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
   } // for (i)
 }
 
+#endif
+
 __kernel void kernel_special(__global int *dev_nbor,
                              __global int *host_nbor_list,
                              const __global int *host_numj,
@@ -310,4 +523,3 @@ __kernel void kernel_special(__global int *dev_nbor,
     }
   } // if ii
 }
-
diff --git a/lib/gpu/lal_neighbor_shared.cpp b/lib/gpu/lal_neighbor_shared.cpp
index f1458b35be..e1c3f5ca68 100644
--- a/lib/gpu/lal_neighbor_shared.cpp
+++ b/lib/gpu/lal_neighbor_shared.cpp
@@ -13,6 +13,7 @@
     email                : brownw@ornl.gov
  ***************************************************************************/
 
+#include <cmath>
 #include "lal_precision.h"
 #include "lal_neighbor_shared.h"
 
@@ -48,6 +49,45 @@ void NeighborShared::clear() {
   }
 }
 
+double NeighborShared::best_cell_size(const double subx, const double suby,
+                                      const double subz, const int nlocal,
+                                      const double cut) {
+  if (_cached_cell_size && _cut_sort==cut) {
+    _cached_cell_size=false;
+    return _cell_size;
+  }
+
+  const double box_density = static_cast<double>(nlocal) / (subx*suby*subz);
+  const double density=box_density*cut*cut*cut;
+  if (density >= 4.0 * _simd_size) return cut*0.5;
+  else if (density >= 0.5 * _simd_size) return cut;
+
+  const double iters = 60;
+  const double inc = cut/(iters-1);
+  const double iss = 1.0 / _simd_size;
+  double test_size = cut;
+  double best_iters = 1e200;
+  double best_size;
+  for (int i = 0; i < iters; i++) {
+    const double i_test_size = 1.0/test_size;
+    const int ncellx = static_cast<int>(ceil(subx*i_test_size));
+    const int ncelly = static_cast<int>(ceil(suby*i_test_size));
+    const int ncellz = static_cast<int>(ceil(subz*i_test_size));
+    const double density = box_density*test_size*test_size*test_size;
+    const double iters_per_cell = ceil(iss*density);
+    const double iters = ncellx*ncelly*ncellz*iters_per_cell*
+      ceil(density*27.0*iss);
+    if (iters < best_iters) {
+      best_iters = iters;
+      best_size = test_size;
+    }
+    test_size += inc;
+  }
+  const int cells_in_cutoff=static_cast<int>(ceil(cut/best_size));
+  if (cells_in_cutoff > 2) best_size=cut*0.5;
+  return best_size;
+}
+
 void NeighborShared::compile_kernels(UCL_Device &dev, const int gpu_nbor,
                                      const std::string flags) {
   if (_compiled)
@@ -56,11 +96,11 @@ void NeighborShared::compile_kernels(UCL_Device &dev, const int gpu_nbor,
   _gpu_nbor=gpu_nbor;
   if (_gpu_nbor==0) {
     nbor_program=new UCL_Program(dev);
-    nbor_program->load_string(neighbor_cpu,flags.c_str());
+    nbor_program->load_string(neighbor_cpu,flags.c_str(),nullptr,stderr);
     k_nbor.set_function(*nbor_program,"kernel_unpack");
   } else {
     build_program=new UCL_Program(dev);
-    build_program->load_string(neighbor_gpu,flags.c_str());
+    build_program->load_string(neighbor_gpu,flags.c_str(),nullptr,stderr);
 
     if (_gpu_nbor==1) {
       k_cell_id.set_function(*build_program,"calc_cell_id");
diff --git a/lib/gpu/lal_neighbor_shared.h b/lib/gpu/lal_neighbor_shared.h
index 5cfc4e4767..e574aaeaeb 100644
--- a/lib/gpu/lal_neighbor_shared.h
+++ b/lib/gpu/lal_neighbor_shared.h
@@ -47,6 +47,44 @@ class NeighborShared {
   /// Texture for cached position/type access with CUDA
   UCL_Texture neigh_tex;
 
+  /// Use a heuristic to approximate best bin size assuming uniform density
+  /** This is only called by core LAMMPS for atom sort sizes **/
+  inline double update_cell_size(const double subx, const double suby,
+                                 const double subz, const int nlocal,
+                                 const double cut) {
+    if (_auto_cell_size==false || subz==0.0) return cut;
+    else {
+      _cell_size=best_cell_size(subx, suby, subz, nlocal, cut);
+      _cached_cell_size=true;
+      _cut_sort=cut;
+      return _cell_size;
+    }
+  }
+
+  /// Use a heuristic to approximate best bin size assuming uniform density
+  double best_cell_size(const double subx, const double suby,
+                        const double subz, const int nlocal,
+                        const double cut);
+
+  /// Current cutoff used for cell size determination
+  inline double neighbor_cutoff() { return _neighbor_cutoff; }
+
+  /// Current neighbor cell size
+  inline double cell_size() { return _cell_size; }
+
+  /// Return setting for auto cell size
+  inline bool auto_cell_size() { return _auto_cell_size; }
+
+  inline void setup_auto_cell_size(const bool autosize, const double cut,
+                                   const int simd_size) {
+    _auto_cell_size = autosize;
+    _cached_cell_size = false;
+    _neighbor_cutoff = cut;
+    _cell_size = cut;
+    _simd_size = simd_size;
+    if (_simd_size < 2) _auto_cell_size = false;
+  }
+
   /// Compile kernels for neighbor lists
   void compile_kernels(UCL_Device &dev, const int gpu_nbor,
                        const std::string flags);
@@ -59,6 +97,8 @@ class NeighborShared {
  private:
   bool _compiled;
   int _gpu_nbor;
+  bool _auto_cell_size, _cached_cell_size;
+  double _neighbor_cutoff, _cell_size, _simd_size, _cut_sort;
 };
 
 }
diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp
index 6b5bf88ea5..6e8fe237a6 100644
--- a/lib/gpu/lal_pppm.cpp
+++ b/lib/gpu/lal_pppm.cpp
@@ -71,7 +71,7 @@ grdtyp * PPPMT::init(const int nlocal, const int nall, FILE *_screen,
   if (flag!=0)
     return 0;
   if (sizeof(grdtyp)==sizeof(double) && device->double_precision()==false) {
-    flag=-5;
+    flag=-15;
     return 0;
   }
   if (device->ptx_arch()>0.0 && device->ptx_arch()<1.1) {
@@ -133,7 +133,7 @@ grdtyp * PPPMT::init(const int nlocal, const int nall, FILE *_screen,
                       UCL_SUCCESS);
   UCL_H_Vec<grdtyp> view;
   view.view(rho_coeff[0]+n2lo,numel,*ucl_device);
-  ucl_copy(d_rho_coeff,view,true);
+  ucl_copy(d_rho_coeff,view,false);
   _max_bytes+=d_rho_coeff.row_bytes();
 
   // Allocate storage for grid
@@ -191,6 +191,7 @@ void PPPMT::clear(const double cpu_time) {
   d_brick_counts.clear();
   error_flag.clear();
   d_brick_atoms.clear();
+  d_rho_coeff.clear();
 
   acc_timers();
   device->output_kspace_times(time_in,time_out,time_map,time_rho,time_interp,
@@ -261,7 +262,7 @@ void PPPMT::_precompute(const int ago, const int nlocal, const int nall,
   double delvolinv = delxinv*delyinv*delzinv;
   grdtyp f_delvolinv = delvolinv;
 
-  device->zero(d_brick_counts,d_brick_counts.numel());
+  d_brick_counts.zero();
   k_particle_map.set_size(GX,BX);
   k_particle_map.run(&atom->x, &atom->q, &f_delvolinv, &ainum,
                      &d_brick_counts, &d_brick_atoms, &_brick_x, &_brick_y,
@@ -286,6 +287,10 @@ void PPPMT::_precompute(const int ago, const int nlocal, const int nall,
   error_flag.update_host(true);
   time_out.stop();
 
+  #ifndef GERYON_OCL_FLUSH
+  error_flag.flush();
+  #endif
+
   _precompute_done=true;
 }
 
@@ -351,7 +356,7 @@ void PPPMT::interp(const grdtyp qqrd2e_scale) {
                &ans->force);
   time_interp.stop();
 
-  ans->copy_answers(false,false,false,false);
+  ans->copy_answers(false,false,false,false,0);
   if (_kspace_split==false)
     device->add_ans_object(ans);
 }
@@ -374,18 +379,19 @@ void PPPMT::compile_kernels(UCL_Device &dev) {
   #ifdef USE_OPENCL
   flags+=std::string(" -Dgrdtyp=")+ucl_template_name<grdtyp>()+" -Dgrdtyp4="+
          ucl_template_name<grdtyp>()+"4";
+  if (sizeof(grdtyp)==sizeof(double)) flags+=std::string(" -DGRD_DBL");
   #endif
 
   if (pppm_program) delete pppm_program;
   pppm_program=new UCL_Program(dev);
 
   #ifdef USE_OPENCL
-  pppm_program->load_string(pppm,flags.c_str());
+  pppm_program->load_string(pppm,flags.c_str(),nullptr,screen);
   #else
   if (sizeof(grdtyp)==sizeof(float))
-    pppm_program->load_string(pppm_f,flags.c_str());
+    pppm_program->load_string(pppm_f,flags.c_str(),nullptr,screen);
   else
-    pppm_program->load_string(pppm_d,flags.c_str());
+    pppm_program->load_string(pppm_d,flags.c_str(),nullptr,screen);
   #endif
 
   k_particle_map.set_function(*pppm_program,"particle_map");
diff --git a/lib/gpu/lal_pppm.cu b/lib/gpu/lal_pppm.cu
index ee9f1b61d6..e17df5b88c 100644
--- a/lib/gpu/lal_pppm.cu
+++ b/lib/gpu/lal_pppm.cu
@@ -35,11 +35,14 @@ _texture( q_tex,int2);
 #define pos_tex x_
 #define q_tex q_
 #pragma OPENCL EXTENSION cl_khr_global_int32_base_atomics: enable
+
+#ifdef GRD_DBL
 #if defined(cl_amd_fp64)
 #pragma OPENCL EXTENSION cl_amd_fp64 : enable
 #else
 #pragma OPENCL EXTENSION cl_khr_fp64 : enable
 #endif
+#endif
 
 #endif
 
diff --git a/lib/gpu/lal_pppm_ext.cpp b/lib/gpu/lal_pppm_ext.cpp
index b826881392..d548b94be1 100644
--- a/lib/gpu/lal_pppm_ext.cpp
+++ b/lib/gpu/lal_pppm_ext.cpp
@@ -129,7 +129,8 @@ double pppm_gpu_bytes_f() {
 void pppm_gpu_forces_f(double **f) {
   double etmp;
   PPPMF.atom->data_unavail();
-  PPPMF.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp);
+  int error_flag;
+  PPPMF.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp,error_flag);
 }
 
 double * pppm_gpu_init_d(const int nlocal, const int nall, FILE *screen,
@@ -173,6 +174,7 @@ double pppm_gpu_bytes_d() {
 void pppm_gpu_forces_d(double **f) {
   double etmp;
   PPPMD.atom->data_unavail();
-  PPPMD.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp);
+  int error_flag;
+  PPPMD.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp,error_flag);
 }
 
diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
new file mode 100644
index 0000000000..d37b4a94c2
--- /dev/null
+++ b/lib/gpu/lal_pre_cuda_hip.h
@@ -0,0 +1,355 @@
+// **************************************************************************
+//                               pre_cuda_hip.h
+//                             -------------------
+//                           W. Michael Brown (ORNL)
+//                           Nitin Dhamankar (Intel)
+//
+//  Device-side preprocessor definitions for CUDA and HIP builds
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                :
+//    email                : brownw@ornl.gov
+// ***************************************************************************/
+
+//*************************************************************************
+//                       Device Configuration Definitions
+//                    See lal_preprocessor.h for definitions
+//*************************************************************************/
+
+// -------------------------------------------------------------------------
+//                           CUDA and HIP DEFINITIONS
+// -------------------------------------------------------------------------
+
+#if defined(NV_KERNEL) || defined(USE_HIP)
+
+// -------------------------------------------------------------------------
+//                             DEVICE CONFIGURATION
+// -------------------------------------------------------------------------
+
+
+#ifdef __HIP_PLATFORM_HCC__
+#define CONFIG_ID 303
+#define SIMD_SIZE 64
+#else
+#define CONFIG_ID 103
+#define SIMD_SIZE 32
+#endif
+
+#define MEM_THREADS SIMD_SIZE
+#define SHUFFLE_AVAIL 1
+#define FAST_MATH 1
+
+#define THREADS_PER_ATOM 4
+#define THREADS_PER_CHARGE 8
+#define THREADS_PER_THREE 2
+
+#define BLOCK_PAIR 256
+#define BLOCK_BIO_PAIR 256
+#define BLOCK_ELLIPSE 128
+#define PPPM_BLOCK_1D 64
+#define BLOCK_NBOR_BUILD 128
+#define BLOCK_CELL_2D 8
+#define BLOCK_CELL_ID 128
+
+#define MAX_SHARED_TYPES 11
+#define MAX_BIO_SHARED_TYPES 128
+#define PPPM_MAX_SPLINE 8
+
+// -------------------------------------------------------------------------
+//                          LEGACY DEVICE CONFIGURATION
+// -------------------------------------------------------------------------
+
+#ifdef __CUDA_ARCH__
+
+#if (__CUDA_ARCH__ < 200)
+
+#undef CONFIG_ID
+#define CONFIG_ID 101
+#define MEM_THREADS 16
+#undef THREADS_PER_ATOM
+#define THREADS_PER_ATOM 1
+#undef THREADS_PER_CHARGE
+#define THREADS_PER_CHARGE 16
+#undef BLOCK_PAIR
+#define BLOCK_PAIR 64
+#undef BLOCK_BIO_PAIR
+#define BLOCK_BIO_PAIR 64
+#undef BLOCK_NBOR_BUILD
+#define BLOCK_NBOR_BUILD 64
+#undef MAX_SHARED_TYPES
+#define MAX_SHARED_TYPES 8
+#undef SHUFFLE_AVAIL
+#define SHUFFLE_AVAIL 0
+
+#elseif (__CUDA_ARCH__ < 300)
+
+#undef CONFIG_ID
+#define CONFIG_ID 102
+#undef BLOCK_PAIR
+#define BLOCK_PAIR 128
+#undef BLOCK_BIO_PAIR
+#define BLOCK_BIO_PAIR 128
+#undef MAX_SHARED_TYPES
+#define MAX_SHARED_TYPES 8
+#undef SHUFFLE_AVAIL
+#define SHUFFLE_AVAIL 0
+
+#endif
+
+#endif
+
+// -------------------------------------------------------------------------
+//                              KERNEL MACROS
+// -------------------------------------------------------------------------
+
+#ifdef USE_HIP
+#include <hip/hip_runtime.h>
+#endif
+
+#define fast_mul(X,Y) (X)*(Y)
+
+#ifdef __CUDA_ARCH__
+#if (__CUDA_ARCH__ < 200)
+#define fast_mul __mul24
+#endif
+#endif
+
+#define EVFLAG 1
+#define NOUNROLL
+#define GLOBAL_ID_X threadIdx.x+fast_mul(blockIdx.x,blockDim.x)
+#define GLOBAL_ID_Y threadIdx.y+fast_mul(blockIdx.y,blockDim.y)
+#define GLOBAL_SIZE_X fast_mul(gridDim.x,blockDim.x);
+#define GLOBAL_SIZE_Y fast_mul(gridDim.y,blockDim.y);
+#define THREAD_ID_X threadIdx.x
+#define THREAD_ID_Y threadIdx.y
+#define BLOCK_ID_X blockIdx.x
+#define BLOCK_ID_Y blockIdx.y
+#define BLOCK_SIZE_X blockDim.x
+#define BLOCK_SIZE_Y blockDim.y
+#define NUM_BLOCKS_X gridDim.x
+
+#define __kernel extern "C" __global__
+#ifdef __local
+#undef __local
+#endif
+#define __local __shared__
+#define __global
+#define restrict __restrict__
+#define atom_add atomicAdd
+#define ucl_inline static __inline__ __device__
+
+#define simd_size() SIMD_SIZE
+
+#define simdsync()
+
+#ifdef NV_KERNEL
+#if (__CUDACC_VER_MAJOR__ >= 9)
+#undef simdsync
+#define simdsync() __syncwarp(0xffffffff)
+#endif
+#endif
+
+#ifdef __HIP_PLATFORM_NVCC__
+#undef simdsync()
+#define simdsync() __syncwarp(0xffffffff)
+#endif
+
+// -------------------------------------------------------------------------
+//                         KERNEL MACROS - TEXTURES
+// -------------------------------------------------------------------------
+
+#ifdef __HIP_PLATFORM_HCC__
+#define _texture(name, type)  __device__ type* name
+#define _texture_2d(name, type)  __device__ type* name
+#else
+#define _texture(name, type)  texture<type> name
+#define _texture_2d(name, type) texture<type,1> name
+#endif
+
+#if (__CUDACC_VER_MAJOR__ < 11)
+  #ifdef _DOUBLE_DOUBLE
+  #define fetch4(ans,i,pos_tex) {                        \
+    int4 xy = tex1Dfetch(pos_tex,i*2);                   \
+    int4 zt = tex1Dfetch(pos_tex,i*2+1);                 \
+    ans.x=__hiloint2double(xy.y, xy.x);                  \
+    ans.y=__hiloint2double(xy.w, xy.z);                  \
+    ans.z=__hiloint2double(zt.y, zt.x);                  \
+    ans.w=__hiloint2double(zt.w, zt.z);                  \
+  }
+  #define fetch(ans,i,q_tex) {                           \
+    int2 qt = tex1Dfetch(q_tex,i);                       \
+    ans=__hiloint2double(qt.y, qt.x);                    \
+  }
+  #else
+  #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
+  #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
+  #endif
+#else
+  #define fetch4(ans,i,x) ans=x[i]
+  #define fetch(ans,i,q) ans=q[i]
+  #undef _texture
+  #undef _texture_2d
+  #define _texture(name, type)
+  #define _texture_2d(name, type)
+  #define pos_tex x_
+  #define quat_tex qif
+  #define q_tex q_
+  #define vel_tex v_
+  #define mu_tex mu_
+#endif
+
+#ifdef __HIP_PLATFORM_HCC__
+
+#undef fetch4
+#undef fetch
+
+#ifdef _DOUBLE_DOUBLE
+#define fetch4(ans,i,pos_tex) (ans=*(((double4*)pos_tex) + i))
+#define fetch(ans,i,q_tex)    (ans=*(((double *)  q_tex) + i))
+#else
+#define fetch4(ans,i,pos_tex) (ans=*(((float4*)pos_tex) + i))
+#define fetch(ans,i,q_tex)    (ans=*(((float *)  q_tex) + i))
+#endif
+
+#endif
+
+// -------------------------------------------------------------------------
+//                           KERNEL MACROS - MATH
+// -------------------------------------------------------------------------
+
+#ifdef CUDA_PRE_THREE
+struct __builtin_align__(16) _double4
+{
+  double x, y, z, w;
+};
+typedef struct _double4 double4;
+#endif
+
+#ifdef _DOUBLE_DOUBLE
+
+#define ucl_exp exp
+#define ucl_powr pow
+#define ucl_atan atan
+#define ucl_cbrt cbrt
+#define ucl_ceil ceil
+#define ucl_abs fabs
+#define ucl_rsqrt rsqrt
+#define ucl_sqrt sqrt
+#define ucl_recip(x) ((numtyp)1.0/(x))
+
+#else
+
+#define ucl_atan atanf
+#define ucl_cbrt cbrtf
+#define ucl_ceil ceilf
+#define ucl_abs fabsf
+#define ucl_recip(x) ((numtyp)1.0/(x))
+#define ucl_rsqrt rsqrtf
+#define ucl_sqrt sqrtf
+#define ucl_exp expf
+#define ucl_powr powf
+
+#endif
+
+// -------------------------------------------------------------------------
+//                         KERNEL MACROS - SHUFFLE
+// -------------------------------------------------------------------------
+
+#if SHUFFLE_AVAIL == 1
+
+#ifndef USE_HIP
+#if (__CUDACC_VER_MAJOR__ < 9)
+#define CUDA_PRE_NINE
+#endif
+#endif
+
+#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__)
+
+  #ifdef _SINGLE_SINGLE
+    #define shfl_down __shfl_down
+    #define shfl_xor __shfl_xor
+  #else
+    ucl_inline double shfl_down(double var, unsigned int delta, int width) {
+      int2 tmp;
+      tmp.x = __double2hiint(var);
+      tmp.y = __double2loint(var);
+      tmp.x = __shfl_down(tmp.x,delta,width);
+      tmp.y = __shfl_down(tmp.y,delta,width);
+      return __hiloint2double(tmp.x,tmp.y);
+    }
+    ucl_inline double shfl_xor(double var, unsigned int lanemask, int width) {
+      int2 tmp;
+      tmp.x = __double2hiint(var);
+      tmp.y = __double2loint(var);
+      tmp.x = __shfl_xor(tmp.x,lanemask,width);
+      tmp.y = __shfl_xor(tmp.y,lanemask,width);
+      return __hiloint2double(tmp.x,tmp.y);
+    }
+  #endif
+  #define simd_broadcast_i __shfl
+  #define simd_broadcast_f __shfl
+  #ifdef _DOUBLE_DOUBLE
+    ucl_inline double simd_broadcast_d(double var, unsigned int src,
+                                       int width) {
+      int2 tmp;
+      tmp.x = __double2hiint(var);
+      tmp.y = __double2loint(var);
+      tmp.x = __shfl(tmp.x,src,width);
+      tmp.y = __shfl(tmp.y,src,width);
+      return __hiloint2double(tmp.x,tmp.y);
+    }
+  #endif
+
+#else
+
+  #ifdef _SINGLE_SINGLE
+  ucl_inline float shfl_down(float var, unsigned int delta, int width) {
+    return __shfl_down_sync(0xffffffff, var, delta, width);
+  }
+  ucl_inline float shfl_xor(float var, unsigned int lanemask, int width) {
+    return __shfl_xor_sync(0xffffffff, var, lanemask, width);
+  }
+  #else
+  ucl_inline double shfl_down(double var, unsigned int delta, int width) {
+    int2 tmp;
+    tmp.x = __double2hiint(var);
+    tmp.y = __double2loint(var);
+    tmp.x = __shfl_down_sync(0xffffffff,tmp.x,delta,width);
+    tmp.y = __shfl_down_sync(0xffffffff,tmp.y,delta,width);
+    return __hiloint2double(tmp.x,tmp.y);
+  }
+  ucl_inline double shfl_xor(double var, unsigned int lanemask, int width) {
+    int2 tmp;
+    tmp.x = __double2hiint(var);
+    tmp.y = __double2loint(var);
+    tmp.x = __shfl_xor_sync(0xffffffff,tmp.x,lanemask,width);
+    tmp.y = __shfl_xor_sync(0xffffffff,tmp.y,lanemask,width);
+    return __hiloint2double(tmp.x,tmp.y);
+  }
+  #endif
+  #define simd_broadcast_i(var, src, width) \
+    __shfl_sync(0xffffffff, var, src, width)
+  #define simd_broadcast_f(var, src, width) \
+    __shfl_sync(0xffffffff, var, src, width)
+  #ifdef _DOUBLE_DOUBLE
+  ucl_inline double simd_broadcast_d(double var, unsigned int src, int width) {
+    int2 tmp;
+    tmp.x = __double2hiint(var);
+    tmp.y = __double2loint(var);
+    tmp.x = __shfl_sync(0xffffffff,tmp.x,src,width);
+    tmp.y = __shfl_sync(0xffffffff,tmp.y,src,width);
+    return __hiloint2double(tmp.x,tmp.y);
+  }
+  #endif
+#endif
+
+#endif
+
+// -------------------------------------------------------------------------
+//                            END CUDA / HIP DEFINITIONS
+// -------------------------------------------------------------------------
+
+#endif
diff --git a/lib/gpu/lal_pre_ocl_config.h b/lib/gpu/lal_pre_ocl_config.h
new file mode 100644
index 0000000000..15c503c942
--- /dev/null
+++ b/lib/gpu/lal_pre_ocl_config.h
@@ -0,0 +1,53 @@
+// **************************************************************************
+//                               pre_ocl_config.h
+//                             -------------------
+//                           W. Michael Brown (ORNL)
+//                           Nitin Dhamankar (Intel)
+//
+//  Device-side preprocessor definitions
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                :
+//    email                : brownw@ornl.gov
+// ***************************************************************************/
+
+//*************************************************************************
+//                       Device Configuration Definitions
+//                    See lal_preprocessor.h for definitions
+//                           Configuration order:
+//
+//  {CONFIG_NAME, CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH,
+//   THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR,
+//   BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD,
+//   BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES,
+//   PPPM_MAX_SPLINE}
+//
+//*************************************************************************/
+
+const int nconfigs=6;
+const char * ocl_config_names[] =
+  {
+   "generic",
+   "nvidiagpu",
+   "amdgpu",
+   "intelgpu",
+   "applegpu",
+   "intelcpu"
+  };
+const char * ocl_config_strings[] =
+  {
+   "GENERIC,1,1,16,0,1,1,1,1,64,64,64,64,64,8,128,8,128,8",
+   "NVIDIA_GPU,203,32,32,1,1,4,8,2,256,256,128,64,128,8,128,11,128,8",
+   "AMD_GPU,403,64,64,0,1,4,8,2,256,256,128,64,128,8,128,11,128,8",
+#ifdef _SINGLE_SINGLE
+   "INTEL_GPU,500,8,16,1,1,4,8,1,64,64,64,64,64,8,128,8,128,8",
+   "APPLE_GPU,600,16,16,0,1,4,8,1,64,64,64,64,64,8,128,8,128,8",
+#else
+   "INTEL_GPU,500,8,16,1,1,2,8,1,64,64,64,64,64,8,128,8,128,8",
+   "APPLE_GPU,600,16,16,0,1,2,8,1,64,64,64,64,64,8,128,8,128,8",
+#endif
+   "INTEL_CPU,1500,8,8,1,1,1,1,1,64,64,64,64,64,8,64,8,128,8"
+  };
diff --git a/lib/gpu/lal_precision.h b/lib/gpu/lal_precision.h
index 7f82ba18aa..bb2423198f 100644
--- a/lib/gpu/lal_precision.h
+++ b/lib/gpu/lal_precision.h
@@ -20,6 +20,29 @@
 #include <cuda_runtime.h>
 #endif
 
+// ---------------------- OPENMP PREPROCESSOR STUFF ------------------
+#if defined(_OPENMP)
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 1
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+    #if (_OPENMP >= 201307)
+    #define LAL_USE_OMP_SIMD 1
+    #else
+    #define LAL_USE_OMP_SIMD 0
+    #endif
+  #endif
+#else
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 0
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+  #define LAL_USE_OMP_SIMD 0
+  #endif
+#endif
+
 struct _lgpu_int2 {
   int x; int y;
 };
@@ -75,6 +98,7 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) {
 #define ACC_PRECISION double
 #define numtyp2 _lgpu_float2
 #define numtyp4 _lgpu_float4
+#define acctyp2 _lgpu_double2
 #define acctyp4 _lgpu_double4
 #endif
 
@@ -84,6 +108,7 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) {
 #define ACC_PRECISION double
 #define numtyp2 _lgpu_double2
 #define numtyp4 _lgpu_double4
+#define acctyp2 _lgpu_double2
 #define acctyp4 _lgpu_double4
 #endif
 
@@ -93,44 +118,16 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) {
 #define ACC_PRECISION float
 #define numtyp2 _lgpu_float2
 #define numtyp4 _lgpu_float4
+#define acctyp2 _lgpu_float2
 #define acctyp4 _lgpu_float4
 #endif
 
 enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
 
-// OCL_DEFAULT_VENDOR: preprocessor define for hardware
-// specific sizes of OpenCL kernel related constants
-
-#ifdef FERMI_OCL
-#define OCL_DEFAULT_VENDOR "fermi"
-#endif
-
-#ifdef KEPLER_OCL
-#define OCL_DEFAULT_VENDOR "kepler"
-#endif
-
-#ifdef CYPRESS_OCL
-#define OCL_DEFAULT_VENDOR "cypress"
-#endif
-
-#ifdef GENERIC_OCL
-#define OCL_DEFAULT_VENDOR "generic"
-#endif
-
-#ifdef INTEL_OCL
-#define OCL_DEFAULT_VENDOR "intel"
-#endif
-
-#ifdef PHI_OCL
-#define OCL_DEFAULT_VENDOR "phi"
-#endif
-
-#ifndef OCL_DEFAULT_VENDOR
-#define OCL_DEFAULT_VENDOR "none"
-#endif
-
-// default to 32-bit smallint and other ints, 64-bit bigint: same as defined in src/lmptype.h
-#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
+// default to 32-bit smallint and other ints, 64-bit bigint:
+//   same as defined in src/lmptype.h
+#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \
+  !defined(LAMMPS_SMALLBIG)
 #define LAMMPS_SMALLBIG
 #endif
 
diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h
index 7c94438272..12cf6345c2 100644
--- a/lib/gpu/lal_preprocessor.h
+++ b/lib/gpu/lal_preprocessor.h
@@ -1,9 +1,10 @@
 // **************************************************************************
-//                              preprocessor.cu
+//                               preprocessor.h
 //                             -------------------
 //                           W. Michael Brown (ORNL)
+//                           Nitin Dhamankar (Intel)
 //
-//  Device code for CUDA-specific preprocessor definitions
+//  Device-side preprocessor definitions
 //
 // __________________________________________________________________________
 //    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -14,566 +15,136 @@
 // ***************************************************************************/
 
 //*************************************************************************
-//                           Preprocessor Definitions
+//                       Device Configuration Definitions
 //
-//  Note: It is assumed that constants with the same names are defined with
-//  the same values in all files.
+//  For OpenCL, the configuration is a string (optionally controlled at
+//  runtime) where tokens specify the values below in order)
 //
-//  ARCH
-//     Definition:   Architecture number for accelerator
+//  CONFIG_ID:
+//     Definition:   Unique ID for a configuration
+//                   100-199 for NVIDIA GPUs with CUDA / HIP
+//                   200-299 for NVIDIA GPUs with OpenCL
+//                   300-399 for AMD GPUs with HIP
+//                   400-499 for AMD GPUs with OpenCL
+//                   500-599 for Intel GPUs with OpenCL
+//  SIMD_SIZE:
+//     Definition:   For CUDA this is the warp size.
+//                   For AMD this is the wavefront size.
+//                   For OpenCL < 2.1 this is the number of workitems
+//                     guarenteed to have the same instruction pointer
+//                   For OpenCL >= 2.1 this is the smallest expected subgroup
+//                     size. Actually subgroup sizes are determined per kernel.
 //  MEM_THREADS
-//     Definition:   Number of threads with sequential ids accessing memory
-//                   simultaneously on multiprocessor
-//  WARP_SIZE:
-//     Definition:   Number of threads guaranteed to be on the same instruction
+//     Definition:   Number of elements in main memory transaction. Used in
+//                   PPPM. If unknown, set to SIMD_SIZE.
+//  SHUFFLE_AVAIL
+//     Definition:   Controls the use of instructions for horizontal vector
+//                   operations. 0 disables and will increase shared memory
+//                   usage. 1 enables for CUDA, HIP, and OpenCL >= 2.1 on
+//                   NVIDIA and Intel devices.
+//  FAST_MATH
+//     Definition:   0: do not use -cl-fast-relaxed-math optimization flag or
+//                   native transcendentals for OpenCL (fused multiply-add
+//                   still enabled). For CUDA and HIP, this is controlled by
+//                   the Makefile at compile time. 1: enable fast math opts
+//
 //  THREADS_PER_ATOM
-//     Definition:   Default number of threads assigned per atom for pair styles
-//     Restructions: Must be power of 2; THREADS_PER_ATOM<=WARP_SIZE
+//     Definition:   Default number of work items or CUDA threads assigned per
+//                   per atom for pair styles
+//     Restrictions: Must be power of 2; THREADS_PER_ATOM<=SIMD_SIZE
 //  THREADS_PER_CHARGE
-//     Definition:   Default number of threads assigned per atom for pair styles
-//                   with charge
-//     Restructions: Must be power of 2; THREADS_PER_ATOM<=WARP_SIZE
-//  PPPM_MAX_SPLINE
-//     Definition:   Maximum order for splines in PPPM
-//  PPPM_BLOCK_1D
-//     Definition:   Thread block size for PPPM kernels
-//     Restrictions: PPPM_BLOCK_1D>=PPPM_MAX_SPLINE*PPPM_MAX_SPLINE
-//                   PPPM_BLOCK_1D%32==0
+//     Definition:   Default number of work items or CUDA threads assigned per
+//                   per atom for pair styles using charge
+//     Restrictions: Must be power of 2; THREADS_PER_ATOM<=SIMD_SIZE
+//  THREADS_PER_THREE
+//     Definition:   Default number of work items or CUDA threads assigned per
+//                   per atom for 3-body styles
+//     Restrictions: Must be power of 2; THREADS_PER_ATOM^2<=SIMD_SIZE
+//
 //  BLOCK_PAIR
-//     Definition:   Default thread block size for pair styles
-//     Restrictions:
+//     Definition:   Default block size for pair styles
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_BIO_PAIR
+//     Definition:   Default block size for CHARMM styles
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_ELLIPSE
+//     Definition:   Default block size for ellipsoidal models and some 3-body
+//                   styles
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  PPPM_BLOCK_1D
+//     Definition:   Default block size for PPPM kernels
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_NBOR_BUILD
+//     Definition:   Default block size for neighbor list builds
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_CELL_2D
+//     Definition:   Default block size in each dimension for matrix transpose
+//  BLOCK_CELL_ID
+//     Definition:   Unused in current implementation; Maintained for legacy
+//                   purposes and specialized builds
+//
 //  MAX_SHARED_TYPES 8
 //     Definition:   Max # of atom type params can be stored in shared memory
 //     Restrictions: MAX_SHARED_TYPES*MAX_SHARED_TYPES<=BLOCK_PAIR
-//  BLOCK_CELL_2D
-//     Definition:   Default block size in each dimension for cell list builds
-//                   and matrix transpose
-//  BLOCK_CELL_ID
-//     Definition:   Default block size for binning atoms in cell list builds
-//  BLOCK_NBOR_BUILD
-//     Definition:   Default block size for neighbor list builds
-//  BLOCK_BIO_PAIR
-//     Definition:   Default thread block size for "bio" pair styles
 //  MAX_BIO_SHARED_TYPES
 //     Definition:   Max # of atom type params can be stored in shared memory
-//     Restrictions:  MAX_BIO_SHARED_TYPES<=BLOCK_BIO_PAIR*2
+//     Restrictions: MAX_BIO_SHARED_TYPES<=BLOCK_BIO_PAIR*2
+//  PPPM_MAX_SPLINE
+//     Definition:   Maximum order for splines in PPPM
+//     Restrictions: PPPM_BLOCK_1D>=PPPM_MAX_SPLINE*PPPM_MAX_SPLINE
 //
 //*************************************************************************/
 
-#define _texture(name, type)  texture<type> name
-#define _texture_2d(name, type) texture<type,1> name
-
 // -------------------------------------------------------------------------
-//                            HIP DEFINITIONS
+//                           CUDA and HIP DEFINITIONS
 // -------------------------------------------------------------------------
 
-#ifdef USE_HIP
-  #include <hip/hip_runtime.h>
-  #ifdef __HIP_PLATFORM_HCC__
-    #define mul24(x, y) __mul24(x, y)
-    #undef _texture
-    #undef _texture_2d
-    #define _texture(name, type)  __device__ type* name
-    #define _texture_2d(name, type)  __device__ type* name
-  #endif
-  #define GLOBAL_ID_X threadIdx.x+mul24(blockIdx.x,blockDim.x)
-  #define GLOBAL_ID_Y threadIdx.y+mul24(blockIdx.y,blockDim.y)
-  #define GLOBAL_SIZE_X mul24(gridDim.x,blockDim.x);
-  #define GLOBAL_SIZE_Y mul24(gridDim.y,blockDim.y);
-  #define THREAD_ID_X threadIdx.x
-  #define THREAD_ID_Y threadIdx.y
-  #define BLOCK_ID_X blockIdx.x
-  #define BLOCK_ID_Y blockIdx.y
-  #define BLOCK_SIZE_X blockDim.x
-  #define BLOCK_SIZE_Y blockDim.y
-  #define __kernel extern "C" __global__
-  #ifdef __local
-    #undef __local
-  #endif
-  #define __local __shared__
-  #define __global
-  #define restrict __restrict__
-  #define atom_add atomicAdd
-  #define ucl_inline static __inline__ __device__
-
-  #define THREADS_PER_ATOM 4
-  #define THREADS_PER_CHARGE 8
-  #define BLOCK_NBOR_BUILD 128
-  #define BLOCK_PAIR 256
-  #define BLOCK_BIO_PAIR 256
-  #define BLOCK_ELLIPSE 128
-  #define MAX_SHARED_TYPES 11
-
-  #ifdef _SINGLE_SINGLE
-    ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  #ifdef __HIP_PLATFORM_HCC__
-      return __shfl_xor(var, laneMask, width);
-  #else
-      return __shfl_xor_sync(0xffffffff, var, laneMask, width);
-  #endif
-    }
-  #else
-    ucl_inline double shfl_xor(double var, int laneMask, int width) {
-      int2 tmp;
-      tmp.x = __double2hiint(var);
-      tmp.y = __double2loint(var);
-  #ifdef __HIP_PLATFORM_HCC__
-      tmp.x = __shfl_xor(tmp.x,laneMask,width);
-      tmp.y = __shfl_xor(tmp.y,laneMask,width);
-  #else
-      tmp.x = __shfl_xor_sync(0xffffffff, tmp.x,laneMask,width);
-      tmp.y = __shfl_xor_sync(0xffffffff, tmp.y,laneMask,width);
-  #endif
-      return __hiloint2double(tmp.x,tmp.y);
-    }
-  #endif
-
-  #ifdef __HIP_PLATFORM_HCC__
-    #define ARCH 600
-    #define WARP_SIZE 64
-  #endif
-
-  #ifdef __HIP_PLATFORM_NVCC__
-    #define ARCH __CUDA_ARCH__
-    #define WARP_SIZE 32
-  #endif
-
-  #define fast_mul(X,Y) (X)*(Y)
-
-  #define MEM_THREADS WARP_SIZE
-  #define PPPM_BLOCK_1D 64
-  #define BLOCK_CELL_2D 8
-  #define BLOCK_CELL_ID 128
-  #define MAX_BIO_SHARED_TYPES 128
-
-  #ifdef __HIP_PLATFORM_NVCC__
-    #ifdef _DOUBLE_DOUBLE
-      #define fetch4(ans,i,pos_tex) {                        \
-        int4 xy = tex1Dfetch(pos_tex,i*2);                   \
-        int4 zt = tex1Dfetch(pos_tex,i*2+1);                 \
-        ans.x=__hiloint2double(xy.y, xy.x);                  \
-        ans.y=__hiloint2double(xy.w, xy.z);                  \
-        ans.z=__hiloint2double(zt.y, zt.x);                  \
-        ans.w=__hiloint2double(zt.w, zt.z);                  \
-      }
-      #define fetch(ans,i,q_tex) {                           \
-        int2 qt = tex1Dfetch(q_tex,i);                       \
-        ans=__hiloint2double(qt.y, qt.x);                    \
-      }
-    #else
-      #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
-      #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
-    #endif
-  #else
-    #ifdef _DOUBLE_DOUBLE
-      #define fetch4(ans,i,pos_tex) (ans=*(((double4*)pos_tex) + i))
-      #define fetch(ans,i,q_tex)    (ans=*(((double *)  q_tex) + i))
-    #else
-      #define fetch4(ans,i,pos_tex) (ans=*(((float4*)pos_tex) + i))
-      #define fetch(ans,i,q_tex)    (ans=*(((float *)  q_tex) + i))
-    #endif
-  #endif
-
-  #ifdef _DOUBLE_DOUBLE
-    #define ucl_exp exp
-    #define ucl_powr pow
-    #define ucl_atan atan
-    #define ucl_cbrt cbrt
-    #define ucl_ceil ceil
-    #define ucl_abs fabs
-    #define ucl_rsqrt rsqrt
-    #define ucl_sqrt sqrt
-    #define ucl_recip(x) ((numtyp)1.0/(x))
-
-  #else
-    #define ucl_atan atanf
-    #define ucl_cbrt cbrtf
-    #define ucl_ceil ceilf
-    #define ucl_abs fabsf
-    #define ucl_recip(x) ((numtyp)1.0/(x))
-    #define ucl_rsqrt rsqrtf
-    #define ucl_sqrt sqrtf
-
-    #ifdef NO_HARDWARE_TRANSCENDENTALS
-      #define ucl_exp expf
-      #define ucl_powr powf
-    #else
-      #define ucl_exp __expf
-      #define ucl_powr __powf
-    #endif
-  #endif
-#endif
-    
-// -------------------------------------------------------------------------
-//                            CUDA DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef NV_KERNEL
-
-#define GLOBAL_ID_X threadIdx.x+mul24(blockIdx.x,blockDim.x)
-#define GLOBAL_ID_Y threadIdx.y+mul24(blockIdx.y,blockDim.y)
-#define GLOBAL_SIZE_X mul24(gridDim.x,blockDim.x);
-#define GLOBAL_SIZE_Y mul24(gridDim.y,blockDim.y);
-#define THREAD_ID_X threadIdx.x
-#define THREAD_ID_Y threadIdx.y
-#define BLOCK_ID_X blockIdx.x
-#define BLOCK_ID_Y blockIdx.y
-#define BLOCK_SIZE_X blockDim.x
-#define BLOCK_SIZE_Y blockDim.y
-#define __kernel extern "C" __global__
-#define __local __shared__
-#define __global
-#define restrict __restrict__
-#define atom_add atomicAdd
-#define ucl_inline static __inline__ __device__
-
-#ifdef __CUDA_ARCH__
-#define ARCH __CUDA_ARCH__
-#else
-#define ARCH 100
-#endif
-
-#if (ARCH < 200)
-
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 16
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_PAIR 64
-#define BLOCK_BIO_PAIR 64
-#define MAX_SHARED_TYPES 8
-
-#else
-
-#if (ARCH < 300)
-
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_PAIR 128
-#define BLOCK_BIO_PAIR 128
-#define MAX_SHARED_TYPES 8
-
-#else
-
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_PAIR 256
-#define BLOCK_BIO_PAIR 256
-#define BLOCK_ELLIPSE 128
-#define MAX_SHARED_TYPES 11
-
-#if (__CUDACC_VER_MAJOR__ < 9)
-
-#ifdef _SINGLE_SINGLE
-#define shfl_xor __shfl_xor
-#else
-ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  int2 tmp;
-  tmp.x = __double2hiint(var);
-  tmp.y = __double2loint(var);
-  tmp.x = __shfl_xor(tmp.x,laneMask,width);
-  tmp.y = __shfl_xor(tmp.y,laneMask,width);
-  return __hiloint2double(tmp.x,tmp.y);
-}
-#endif
-
-#else
-
-#ifdef _SINGLE_SINGLE
-ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  return __shfl_xor_sync(0xffffffff, var, laneMask, width);
-}
-#else
-ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  int2 tmp;
-  tmp.x = __double2hiint(var);
-  tmp.y = __double2loint(var);
-  tmp.x = __shfl_xor_sync(0xffffffff,tmp.x,laneMask,width);
-  tmp.y = __shfl_xor_sync(0xffffffff,tmp.y,laneMask,width);
-  return __hiloint2double(tmp.x,tmp.y);
-}
-#endif
-
-#endif
-
-#endif
-
-#endif
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#ifdef _DOUBLE_DOUBLE
-#define fetch4(ans,i,pos_tex) {                        \
-  int4 xy = tex1Dfetch(pos_tex,i*2);                   \
-  int4 zt = tex1Dfetch(pos_tex,i*2+1);                 \
-  ans.x=__hiloint2double(xy.y, xy.x);                  \
-  ans.y=__hiloint2double(xy.w, xy.z);                  \
-  ans.z=__hiloint2double(zt.y, zt.x);                  \
-  ans.w=__hiloint2double(zt.w, zt.z);                  \
-}
-#define fetch(ans,i,q_tex) {                           \
-  int2 qt = tex1Dfetch(q_tex,i);                       \
-  ans=__hiloint2double(qt.y, qt.x);                    \
-}
-#else
-#define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
-#define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
-#endif
-
-#if (__CUDA_ARCH__ < 200)
-#define fast_mul __mul24
-#define MEM_THREADS 16
-#else
-#define fast_mul(X,Y) (X)*(Y)
-#define MEM_THREADS 32
-#endif
-
-#ifdef CUDA_PRE_THREE
-struct __builtin_align__(16) _double4
-{
-  double x, y, z, w;
-};
-typedef struct _double4 double4;
-#endif
-
-#ifdef _DOUBLE_DOUBLE
-
-#define ucl_exp exp
-#define ucl_powr pow
-#define ucl_atan atan
-#define ucl_cbrt cbrt
-#define ucl_ceil ceil
-#define ucl_abs fabs
-#define ucl_rsqrt rsqrt
-#define ucl_sqrt sqrt
-#define ucl_recip(x) ((numtyp)1.0/(x))
-
-#else
-
-#define ucl_atan atanf
-#define ucl_cbrt cbrtf
-#define ucl_ceil ceilf
-#define ucl_abs fabsf
-#define ucl_recip(x) ((numtyp)1.0/(x))
-#define ucl_rsqrt rsqrtf
-#define ucl_sqrt sqrtf
-
-#ifdef NO_HARDWARE_TRANSCENDENTALS
-
-#define ucl_exp expf
-#define ucl_powr powf
-
-#else
-
-#define ucl_exp __expf
-#define ucl_powr __powf
-
-#endif
-
-#endif
-
+#if defined(NV_KERNEL) || defined(USE_HIP)
+#include "lal_pre_cuda_hip.h"
 #endif
 
 // -------------------------------------------------------------------------
-//                            NVIDIA GENERIC OPENCL DEFINITIONS
+//                         OPENCL DEVICE CONFIGURATAIONS
 // -------------------------------------------------------------------------
 
-#ifdef NV_GENERIC_OCL
+// See lal_pre_ocl_config.h for OpenCL device configurations
+
+#if !defined(NV_KERNEL) && !defined(USE_HIP)
 
 #define USE_OPENCL
-#define fast_mul mul24
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 64
-#define MAX_SHARED_TYPES 8
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_BIO_PAIR 64
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
 
 // -------------------------------------------------------------------------
-//                           NVIDIA FERMI OPENCL DEFINITIONS
+//                         OPENCL KERNEL MACROS
 // -------------------------------------------------------------------------
 
-#ifdef FERMI_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 32
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_PAIR 128
-#define MAX_SHARED_TYPES 11
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_BIO_PAIR 128
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
-
-// -------------------------------------------------------------------------
-//                           NVIDIA KEPLER OPENCL DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef KEPLER_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 32
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_PAIR 256
-#define MAX_SHARED_TYPES 11
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_BIO_PAIR 256
-#define BLOCK_ELLIPSE 128
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#ifndef NO_OCL_PTX
-#define ARCH 300
-#ifdef _SINGLE_SINGLE
-inline float shfl_xor(float var, int laneMask, int width) {
-  float ret;
-  int c;
-  c = ((WARP_SIZE-width) << 8) | 0x1f;
-  asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=f"(ret) : "f"(var), "r"(laneMask), "r"(c));
-  return ret;
-}
+#if (__OPENCL_VERSION__ > 199)
+#define NOUNROLL __attribute__((opencl_unroll_hint(1)))
 #else
-#pragma OPENCL EXTENSION cl_khr_fp64 : enable
-inline double shfl_xor(double var, int laneMask, int width) {
-  int c = ((WARP_SIZE-width) << 8) | 0x1f;
-  int x,y,x2,y2;
-  double ans;
-  asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
-  asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=r"(x2) : "r"(x), "r"(laneMask), "r"(c));
-  asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=r"(y2) : "r"(y), "r"(laneMask), "r"(c));
-  asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
-  return ans;
-}
-#endif
+#define NOUNROLL
 #endif
 
-#endif
+#define GLOBAL_ID_X get_global_id(0)
+#define THREAD_ID_X get_local_id(0)
+#define BLOCK_ID_X get_group_id(0)
+#define BLOCK_SIZE_X get_local_size(0)
+#define GLOBAL_SIZE_X get_global_size(0)
+#define THREAD_ID_Y get_local_id(1)
+#define BLOCK_ID_Y get_group_id(1)
+#define NUM_BLOCKS_X get_num_groups(0)
+#define __syncthreads() barrier(CLK_LOCAL_MEM_FENCE)
+#define ucl_inline inline
 
 // -------------------------------------------------------------------------
-//                            AMD CYPRESS OPENCL DEFINITIONS
+//                      OPENCL KERNEL MACROS - TEXTURES
 // -------------------------------------------------------------------------
 
-#ifdef CYPRESS_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 32
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_PAIR 128
-#define MAX_SHARED_TYPES 8
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_BIO_PAIR 64
-
-#define WARP_SIZE 64
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
+#define fetch4(ans,i,x) ans=x[i]
+#define fetch(ans,i,q) ans=q[i]
 
 // -------------------------------------------------------------------------
-//                           INTEL CPU OPENCL DEFINITIONS
+//                       OPENCL KERNEL MACROS - MATH
 // -------------------------------------------------------------------------
 
-#ifdef INTEL_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 1
-#define MAX_SHARED_TYPES 0
-#define BLOCK_NBOR_BUILD 4
-#define BLOCK_BIO_PAIR 2
-#define BLOCK_ELLIPSE 2
-
-#define WARP_SIZE 1
-#define PPPM_BLOCK_1D 32
-#define BLOCK_CELL_2D 1
-#define BLOCK_CELL_ID 2
-#define MAX_BIO_SHARED_TYPES 0
-
-#endif
-
-// -------------------------------------------------------------------------
-//                           INTEL PHI OPENCL DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef PHI_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 16
-#define MAX_SHARED_TYPES 0
-#define BLOCK_NBOR_BUILD 16
-#define BLOCK_BIO_PAIR 16
-#define BLOCK_ELLIPSE 16
-
-#define WARP_SIZE 1
-#define PPPM_BLOCK_1D 32
-#define BLOCK_CELL_2D 4
-#define BLOCK_CELL_ID 16
-#define MAX_BIO_SHARED_TYPES 0
-
-#endif
-
-// -------------------------------------------------------------------------
-//                            GENERIC OPENCL DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef GENERIC_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 64
-#define MAX_SHARED_TYPES 8
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_BIO_PAIR 64
-
-#define WARP_SIZE 1
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
-
-// -------------------------------------------------------------------------
-//                     OPENCL Stuff for All Hardware
-// -------------------------------------------------------------------------
-#ifdef USE_OPENCL
-
 #ifndef _SINGLE_SINGLE
 
 #ifndef cl_khr_fp64
@@ -589,48 +160,14 @@ inline double shfl_xor(double var, int laneMask, int width) {
 
 #endif
 
-#ifndef fast_mul
 #define fast_mul(X,Y) (X)*(Y)
-#endif
-
-#ifndef ARCH
-#define ARCH 0
-#endif
-
-#ifndef DRIVER
-#define DRIVER 0
-#endif
-
-#define GLOBAL_ID_X get_global_id(0)
-#define THREAD_ID_X get_local_id(0)
-#define BLOCK_ID_X get_group_id(0)
-#define BLOCK_SIZE_X get_local_size(0)
-#define GLOBAL_SIZE_X get_global_size(0)
-#define THREAD_ID_Y get_local_id(1)
-#define BLOCK_ID_Y get_group_id(1)
-#define __syncthreads() barrier(CLK_LOCAL_MEM_FENCE)
-#define ucl_inline inline
-#define fetch4(ans,i,x) ans=x[i]
-#define fetch(ans,i,q) ans=q[i]
 
 #define ucl_atan atan
 #define ucl_cbrt cbrt
 #define ucl_ceil ceil
 #define ucl_abs fabs
 
-#ifdef _DOUBLE_DOUBLE
-#define NO_HARDWARE_TRANSCENDENTALS
-#endif
-
-#ifdef NO_HARDWARE_TRANSCENDENTALS
-
-#define ucl_exp exp
-#define ucl_powr powr
-#define ucl_rsqrt rsqrt
-#define ucl_sqrt sqrt
-#define ucl_recip(x) ((numtyp)1.0/(x))
-
-#else
+#if defined(FAST_MATH) && !defined(_DOUBLE_DOUBLE)
 
 #define ucl_exp native_exp
 #define ucl_powr native_powr
@@ -638,23 +175,128 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define ucl_sqrt native_sqrt
 #define ucl_recip native_recip
 
+#else
+
+#define ucl_exp exp
+#define ucl_powr powr
+#define ucl_rsqrt rsqrt
+#define ucl_sqrt sqrt
+#define ucl_recip(x) ((numtyp)1.0/(x))
+
 #endif
 
+// -------------------------------------------------------------------------
+//                      OPENCL KERNEL MACROS - SHUFFLE
+// -------------------------------------------------------------------------
+
+#if (SHUFFLE_AVAIL == 1)
+  #ifdef cl_intel_subgroups
+    #pragma OPENCL EXTENSION cl_intel_subgroups : enable
+    #define shfl_down(var, delta, width) \
+      intel_sub_group_shuffle_down(var, var, delta)
+    #define shfl_xor(var, lanemask, width) \
+      intel_sub_group_shuffle_xor(var, lanemask)
+    #define simd_broadcast_i(var, src, width) sub_group_broadcast(var, src)
+    #define simd_broadcast_f(var, src, width) sub_group_broadcast(var, src)
+    #define simd_broadcast_d(var, src, width) sub_group_broadcast(var, src)
+  #else
+    #ifdef _SINGLE_SINGLE
+      inline float shfl_down(float var, unsigned int delta, int width) {
+        float ret;
+        int c;
+        c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(delta), "r"(c), "r"(0xffffffff));
+        return ret;
+      }
+      inline float shfl_xor(float var, unsigned int lanemask, int width) {
+        float ret;
+        int c;
+        c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(lanemask), "r"(c), "r"(0xffffffff));
+        return ret;
+      }
+    #else
+      inline double shfl_down(double var, unsigned int delta, int width) {
+        int c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        int x,y,x2,y2;
+        double ans;
+        asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
+        asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(delta), "r"(c), "r"(0xffffffff));
+        asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(delta), "r"(c), "r"(0xffffffff));
+        asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
+        return ans;
+      }
+      inline double shfl_xor(double var, unsigned int lanemask, int width) {
+        int c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        int x,y,x2,y2;
+        double ans;
+        asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
+        asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(lanemask), "r"(c), "r"(0xffffffff));
+        asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(lanemask), "r"(c), "r"(0xffffffff));
+        asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
+        return ans;
+      }
+    #endif
+    inline int simd_broadcast_i(int var, unsigned int src, int width) {
+      int ret;
+      int c;
+      c = ((SIMD_SIZE-width) << 8) | 0x1f;
+      asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(src), "r"(c), "r"(0xffffffff));
+      return ret;
+    }
+    inline float simd_broadcast_f(float var, unsigned int src, int width) {
+      float ret;
+      int c;
+      c = ((SIMD_SIZE-width) << 8) | 0x1f;
+      asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(src), "r"(c), "r"(0xffffffff));
+      return ret;
+    }
+    #ifdef _DOUBLE_DOUBLE
+      inline double simd_broadcast_d(double var, unsigned int src, int width) {
+        int c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        int x,y,x2,y2;
+        double ans;
+        asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
+        asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(src), "r"(c), "r"(0xffffffff));
+        asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(src), "r"(c), "r"(0xffffffff));
+        asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
+        return ans;
+      }
+    #endif
+  #endif
+#endif
+
+// -------------------------------------------------------------------------
+//                      OPENCL KERNEL MACROS - SUBGROUPS
+// -------------------------------------------------------------------------
+
+#ifdef USE_OPENCL_SUBGROUPS
+  #ifndef cl_intel_subgroups
+    #pragma OPENCL EXTENSION cl_khr_subgroups : enable
+  #endif
+  #define simdsync() sub_group_barrier(CLK_LOCAL_MEM_FENCE)
+  #define simd_size() get_max_sub_group_size()
+#else
+  #define simdsync()
+  #define simd_size() SIMD_SIZE
+#endif
+
+// -------------------------------------------------------------------------
+//                            END OPENCL DEFINITIONS
+// -------------------------------------------------------------------------
+
 #endif
 
 // -------------------------------------------------------------------------
 //                  ARCHITECTURE INDEPENDENT DEFINITIONS
 // -------------------------------------------------------------------------
 
-#ifndef PPPM_MAX_SPLINE
-#define PPPM_MAX_SPLINE 8
-#endif
-
 #ifdef _DOUBLE_DOUBLE
 #define numtyp double
 #define numtyp2 double2
 #define numtyp4 double4
 #define acctyp double
+#define acctyp2 double2
 #define acctyp4 double4
 #endif
 
@@ -663,6 +305,7 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define numtyp2 float2
 #define numtyp4 float4
 #define acctyp double
+#define acctyp2 double2
 #define acctyp4 double4
 #endif
 
@@ -671,6 +314,7 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define numtyp2 float2
 #define numtyp4 float4
 #define acctyp float
+#define acctyp2 float2
 #define acctyp4 float4
 #endif
 
@@ -686,11 +330,9 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define NEIGHMASK 0x3FFFFFFF
 ucl_inline int sbmask(int j) { return j >> SBBITS & 3; };
 
-#ifndef BLOCK_ELLIPSE
-#define BLOCK_ELLIPSE BLOCK_PAIR
-#endif
-
-// default to 32-bit smallint and other ints, 64-bit bigint: same as defined in src/lmptype.h
-#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
+// default to 32-bit smallint and other ints, 64-bit bigint:
+// same as defined in src/lmptype.h
+#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \
+    !defined(LAMMPS_SMALLBIG)
 #define LAMMPS_SMALLBIG
 #endif
diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp
index 81dc3b13a4..aabfb9d39f 100644
--- a/lib/gpu/lal_re_squared.cpp
+++ b/lib/gpu/lal_re_squared.cpp
@@ -116,7 +116,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
     host_write[i*4+2]=host_shape[i][2];
   }
   UCL_H_Vec<numtyp4> view4;
-  view4.view((numtyp4*)host_write.begin(),shape.numel(),*(this->ucl_device));
+  view4.view(host_write,shape.numel());
   ucl_copy(shape,view4,false);
 
   well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
@@ -125,7 +125,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
     host_write[i*4+1]=host_well[i][1];
     host_write[i*4+2]=host_well[i][2];
   }
-  view4.view((numtyp4*)host_write.begin(),well.numel(),*(this->ucl_device));
+  view4.view(host_write,well.numel());
   ucl_copy(well,view4,false);
 
   _allocated=true;
@@ -172,18 +172,8 @@ double RESquaredT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void RESquaredT::loop(const bool _eflag, const bool _vflag) {
+int RESquaredT::loop(const int eflag, const int vflag) {
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
 
   int GX=0, NGX;
   int stride=this->nbor->nbor_pitch();
@@ -201,8 +191,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor1.stop();
 
       this->time_ellipsoid.start();
-      this->k_ellipsoid.set_size(GX,BX);
-      this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_elps_sel->set_size(GX,BX);
+      this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
                             &this->shape, &this->well, &this->special_lj,
                             &this->sigma_epsilon, &this->_lj_types,
                             &this->nbor->dev_nbor, &stride,
@@ -218,8 +208,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor2.stop();
 
       this->time_ellipsoid2.start();
-      this->k_ellipsoid_sphere.set_size(GX,BX);
-      this->k_ellipsoid_sphere.run(&this->atom->x, &this->atom->quat,
+      this->k_elps_sphere_sel->set_size(GX,BX);
+      this->k_elps_sphere_sel->run(&this->atom->x, &this->atom->quat,
                                    &this->shape, &this->well, &this->special_lj,
                                    &this->sigma_epsilon, &this->_lj_types,
                                    &this->nbor->dev_nbor, &stride,
@@ -233,7 +223,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
         this->time_nbor3.zero();
         this->time_ellipsoid3.zero();
         this->time_lj.zero();
-        return;
+        return ainum;
       }
 
       // ------------ SPHERE_ELLIPSE ---------------
@@ -249,8 +239,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor3.stop();
 
       this->time_ellipsoid3.start();
-      this->k_sphere_ellipsoid.set_size(GX,BX);
-      this->k_sphere_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_sphere_elps_sel->set_size(GX,BX);
+      this->k_sphere_elps_sel->run(&this->atom->x, &this->atom->quat,
                                    &this->shape, &this->well, &this->special_lj,
                                    &this->sigma_epsilon, &this->_lj_types,
                                    &this->nbor->dev_nbor, &stride,
@@ -277,8 +267,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
     this->time_lj.start();
     if (this->_last_ellipse<this->ans->inum()) {
       if (this->_shared_types) {
-        this->k_lj_fast.set_size(GX,BX);
-        this->k_lj_fast.run(&this->atom->x, &this->lj1, &this->lj3,
+        this->k_lj_sel->set_size(GX,BX);
+        this->k_lj_sel->run(&this->atom->x, &this->lj1, &this->lj3,
                             &this->special_lj, &stride,
                             &this->nbor->dev_packed, &this->ans->force,
                             &this->ans->engv, &this->dev_error,
@@ -303,8 +293,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
                                  ELLIPSE_ELLIPSE,_shared_types,_lj_types);
     this->time_nbor1.stop();
     this->time_ellipsoid.start();
-    this->k_ellipsoid.set_size(GX,BX);
-    this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
+    this->k_elps_sel->set_size(GX,BX);
+    this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
                           &this->shape, &this->well, &this->special_lj,
                           &this->sigma_epsilon, &this->_lj_types,
                           &this->nbor->dev_nbor, &stride, &this->ans->force,
@@ -312,6 +302,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
                           &eflag, &vflag, &ainum, &this->_threads_per_atom);
     this->time_ellipsoid.stop();
   }
+  return ainum;
 }
 
 template class RESquared<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_re_squared.cu b/lib/gpu/lal_re_squared.cu
index 8852a46913..c69a338749 100644
--- a/lib/gpu/lal_re_squared.cu
+++ b/lib/gpu/lal_re_squared.cu
@@ -51,33 +51,30 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=splj[0];
   sp_lj[1]=splj[1];
   sp_lj[2]=splj[2];
   sp_lj[3]=splj[3];
 
-  __local numtyp b_alpha, cr60;
-  b_alpha=(numtyp)45.0/(numtyp)56.0;
-  cr60=ucl_cbrt((numtyp)60.0);
+  const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
+  const numtyp cr60=ucl_cbrt((numtyp)60.0);
 
-  acctyp energy=(acctyp)0;
-  acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp4 f, tor;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -349,17 +346,17 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
         numtyp force=dUr*Ur+dUa*Ua;
         if (i==0) {
           f.x+=force;
-          if (vflag>0)
+          if (EVFLAG && vflag)
             virial[0]+=-r[0]*force;
         } else if (i==1) {
           f.y+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[1]+=-r[1]*force;
             virial[3]+=-r[0]*force;
           }
         } else {
           f.z+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[2]+=-r[2]*force;
             virial[4]+=-r[0]*force;
             virial[5]+=-r[1]*force;
@@ -452,8 +449,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv,inum);
 }
-
diff --git a/lib/gpu/lal_re_squared.h b/lib/gpu/lal_re_squared.h
index 9e4f4af67a..1b0a837764 100644
--- a/lib/gpu/lal_re_squared.h
+++ b/lib/gpu/lal_re_squared.h
@@ -82,7 +82,7 @@ class RESquared : public BaseEllipsoid<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_re_squared_lj.cu b/lib/gpu/lal_re_squared_lj.cu
index 112a4db8d9..ca1b08facd 100644
--- a/lib/gpu/lal_re_squared_lj.cu
+++ b/lib/gpu/lal_re_squared_lj.cu
@@ -17,12 +17,18 @@
 #include "lal_ellipsoid_extra.h"
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
+#define local_allocate_store_ellipse_lj local_allocate_store_ellipse
+#else
+#define local_allocate_store_ellipse_lj()                                   \
+    __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE];
+#endif
+
+#if (SHUFFLE_AVAIL == 0)
 
 #define store_answers_rt(f, tor, energy, virial, ii, astride, tid,           \
-                         t_per_atom, offset, eflag, vflag, ans, engv)        \
+                         t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
   if (t_per_atom>1) {                                                        \
-    __local acctyp red_acc[7][BLOCK_PAIR];                                   \
     red_acc[0][tid]=f.x;                                                     \
     red_acc[1][tid]=f.y;                                                     \
     red_acc[2][tid]=f.z;                                                     \
@@ -30,6 +36,7 @@
     red_acc[4][tid]=tor.y;                                                   \
     red_acc[5][tid]=tor.z;                                                   \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                          \
+      simdsync();                                                            \
       if (offset < s) {                                                      \
         for (int r=0; r<6; r++)                                              \
           red_acc[r][tid] += red_acc[r][tid+s];                              \
@@ -41,28 +48,39 @@
     tor.x=red_acc[3][tid];                                                   \
     tor.y=red_acc[4][tid];                                                   \
     tor.z=red_acc[5][tid];                                                   \
-    if (eflag>0 || vflag>0) {                                                \
-      for (int r=0; r<6; r++)                                                \
-        red_acc[r][tid]=virial[r];                                           \
-      red_acc[6][tid]=energy;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                        \
-        if (offset < s) {                                                    \
-          for (int r=0; r<7; r++)                                            \
-            red_acc[r][tid] += red_acc[r][tid+s];                            \
+    if (EVFLAG && (eflag || vflag)) {                                        \
+      if (vflag) {                                                           \
+        simdsync();                                                          \
+        for (int r=0; r<6; r++)                                              \
+          red_acc[r][tid]=virial[r];                                         \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                      \
+          simdsync();                                                        \
+          if (offset < s) {                                                  \
+            for (int r=0; r<6; r++)                                          \
+              red_acc[r][tid] += red_acc[r][tid+s];                          \
+          }                                                                  \
+        }                                                                    \
+        for (int r=0; r<6; r++)                                              \
+          virial[r]=red_acc[r][tid];                                         \
+      }                                                                      \
+      if (eflag) {                                                           \
+        simdsync();                                                          \
+        red_acc[0][tid]=energy;                                              \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                      \
+          simdsync();                                                        \
+          if (offset < s) red_acc[0][tid] += red_acc[0][tid+s];              \
         }                                                                    \
       }                                                                      \
-      for (int r=0; r<6; r++)                                                \
-        virial[r]=red_acc[r][tid];                                           \
-      energy=red_acc[6][tid];                                                \
+      energy=red_acc[0][tid];                                                \
     }                                                                        \
   }                                                                          \
-  if (offset==0) {                                                           \
+  if (offset==0 && ii<inum) {                                                \
     __global acctyp *ap1=engv+ii;                                            \
-    if (eflag>0) {                                                           \
+    if (EVFLAG && eflag) {                                                   \
       *ap1+=energy*(acctyp)0.5;                                              \
       ap1+=astride;                                                          \
     }                                                                        \
-    if (vflag>0) {                                                           \
+    if (EVFLAG && vflag) {                                                   \
       for (int i=0; i<6; i++) {                                              \
         *ap1+=virial[i]*(acctyp)0.5;                                         \
         ap1+=astride;                                                        \
@@ -82,32 +100,32 @@
 
 #else
 
-#define store_answers_rt(f, tor, energy, virial, ii, astride, tid,          \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+#define store_answers_rt(f, tor, energy, virial, ii, astride, tid,           \
+                         t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
+  if (t_per_atom>1) {                                                        \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                          \
+        f.x += shfl_down(f.x, s, t_per_atom);                                \
+        f.y += shfl_down(f.y, s, t_per_atom);                                \
+        f.z += shfl_down(f.z, s, t_per_atom);                                \
+        tor.x += shfl_down(tor.x, s, t_per_atom);                            \
+        tor.y += shfl_down(tor.y, s, t_per_atom);                            \
+        tor.z += shfl_down(tor.z, s, t_per_atom);                            \
+        energy += shfl_down(energy, s, t_per_atom);                          \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
           for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+            virial[r] += shfl_down(virial[r], s, t_per_atom);                \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *ap1+=energy*(acctyp)0.5;                                             \
       ap1+=astride;                                                         \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *ap1+=virial[i]*(acctyp)0.5;                                        \
         ap1+=astride;                                                       \
@@ -147,35 +165,34 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=splj[0];
   sp_lj[1]=splj[1];
   sp_lj[2]=splj[2];
   sp_lj[3]=splj[3];
 
-  __local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
-  b_alpha=(numtyp)45.0/(numtyp)56.0;
-  cr60=ucl_cbrt((numtyp)60.0);
-  solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
-  solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
+  const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
+  const numtyp cr60=ucl_cbrt((numtyp)60.0);
+  const numtyp solv_f_a =
+     (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
+  const numtyp solv_f_r =
+     (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
 
-  acctyp energy=(acctyp)0;
-  acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp4 f, tor;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -316,17 +333,17 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
         numtyp force=dUr*Ur+dUa*Ua;
         if (i==0) {
           f.x+=force;
-          if (vflag>0)
+          if (EVFLAG && vflag)
             virial[0]+=-r[0]*force;
         } else if (i==1) {
           f.y+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[1]+=-r[1]*force;
             virial[3]+=-r[0]*force;
           }
         } else {
           f.z+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[2]+=-r[2]*force;
             virial[4]+=-r[0]*force;
             virial[5]+=-r[1]*force;
@@ -378,9 +395,9 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_rt(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  store_answers_rt(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv,inum);
 }
 
 __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
@@ -403,31 +420,33 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse_lj();
+
   sp_lj[0]=splj[0];
   sp_lj[1]=splj[1];
   sp_lj[2]=splj[2];
   sp_lj[3]=splj[3];
 
-  __local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
-  b_alpha=(numtyp)45.0/(numtyp)56.0;
-  cr60=ucl_cbrt((numtyp)60.0);
-  solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
-  solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
+  const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
+  const numtyp cr60=ucl_cbrt((numtyp)60.0);
+  const numtyp solv_f_a =
+    (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
+  const numtyp solv_f_r =
+    (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int j, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,j,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,j,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 jx; fetch4(jx,j,pos_tex);
@@ -561,17 +580,17 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
         numtyp force=dUr*Ur+dUa*Ua;
         if (i==0) {
           f.x+=force;
-          if (vflag>0)
+          if (EVFLAG && vflag)
             virial[0]+=-r[0]*force;
         } else if (i==1) {
           f.y+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[1]+=-r[1]*force;
             virial[3]+=-r[0]*force;
           }
         } else {
           f.z+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[2]+=-r[2]*force;
             virial[4]+=-r[0]*force;
             virial[5]+=-r[1]*force;
@@ -579,9 +598,9 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
@@ -601,26 +620,27 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=gum[0];
   sp_lj[1]=gum[1];
   sp_lj[2]=gum[2];
   sp_lj[3]=gum[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int itype=ix.w;
@@ -652,11 +672,11 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y);
           energy+=factor_lj*(e-lj3[ii].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -666,9 +686,9 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
 
 __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
@@ -690,31 +710,32 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp sp_lj[4];
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   if (tid<4)
     sp_lj[tid]=gum[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int iw=ix.w;
@@ -745,11 +766,11 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -760,8 +781,7 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
-
diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp
index 8e944fa0a5..e77be5a011 100644
--- a/lib/gpu/lal_soft.cpp
+++ b/lib/gpu/lal_soft.cpp
@@ -121,20 +121,9 @@ double SoftT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void SoftT::loop(const bool _eflag, const bool _vflag) {
+int SoftT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -142,8 +131,8 @@ void SoftT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
@@ -155,6 +144,7 @@ void SoftT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Soft<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_soft.cu b/lib/gpu/lal_soft.cu
index 5df34e7b1d..74ac0e0c97 100644
--- a/lib/gpu/lal_soft.cu
+++ b/lib/gpu/lal_soft.cu
@@ -40,22 +40,25 @@ __kernel void k_soft(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -91,11 +94,11 @@ __kernel void k_soft(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x * ((numtyp)1.0+cos(arg));
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -106,9 +109,9 @@ __kernel void k_soft(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
@@ -125,25 +128,28 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -179,11 +185,11 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x * ((numtyp)1.0+cos(arg));
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -194,8 +200,8 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_soft.h b/lib/gpu/lal_soft.h
index b33314ee03..fd86f62927 100644
--- a/lib/gpu/lal_soft.h
+++ b/lib/gpu/lal_soft.h
@@ -73,7 +73,7 @@ class Soft : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_soft_ext.cpp b/lib/gpu/lal_soft_ext.cpp
index 7c0cbe7973..a32a5e5a00 100644
--- a/lib/gpu/lal_soft_ext.cpp
+++ b/lib/gpu/lal_soft_ext.cpp
@@ -55,7 +55,7 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **host_prefactor,
   int init_ok=0;
   if (world_me==0)
     init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut,
-                      special_lj, inum, nall, 300,
+                      special_lj, inum, nall, max_nbors,
                       maxspecial, cell_size, gpu_split, screen);
 
   SLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **host_prefactor,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut,
-                        special_lj, inum, nall, 300, maxspecial,
+                        special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     SLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp
index 5c7bd45c76..eb42c710cc 100644
--- a/lib/gpu/lal_sw.cpp
+++ b/lib/gpu/lal_sw.cpp
@@ -43,114 +43,83 @@ int SWT::bytes_per_atom(const int max_nbors) const {
 }
 
 template <class numtyp, class acctyp>
-int SWT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
-           const double cell_size, const double gpu_split, FILE *_screen,
-           int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-           const double* epsilon, const double* sigma,
-           const double* lambda, const double* gamma,
-           const double* costheta, const double* biga,
-           const double* bigb, const double* powerp,
-           const double* powerq, const double* cut, const double* cutsq)
-{
+int SWT::init(const int ntypes, const int nlocal, const int nall,
+              const int max_nbors, const double cell_size,
+              const double gpu_split, FILE *_screen, double **ncutsq,
+              double **ncut, double **sigma, double **powerp, double **powerq,
+              double **sigma_gamma, double **c1, double **c2, double **c3,
+              double **c4, double **c5, double **c6, double ***lambda_epsilon,
+              double ***costheta, const int *map, int ***e2param) {
+  _lj_types=ntypes;
+
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=1;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    int i=map[ii];
+    if (i<0) continue;
+    for (int jj=1; jj<ntypes; jj++) {
+      int j=map[jj];
+      if (j<0) continue;
+      if (powerp[ii][jj] != 4.0 || powerq[ii][jj] != 0.0)
+        spq=0;
+      for (int kk=1; kk<ntypes; kk++) {
+        int k=map[kk];
+        if (k<0) continue;
+        int param=e2param[i][j][k];
+        if (oldparam!=param) {
+          oldparam=param;
+          onetype=ntypes*ii+jj;
+          onetype3=ntypes*ntypes*ii+ntypes*jj+kk;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,sw,"k_sw","k_sw_three_center",
-                           "k_sw_three_end","k_sw_short_nbor");
+                           "k_sw_three_end","k_sw_short_nbor",onetype,
+                           onetype3,spq);
   if (success!=0)
     return success;
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes*ntypes*4,*(this->ucl_device),
+                               UCL_WRITE_ONLY);
+  host_write.zero();
 
-  _nparams = nparams;
-  _nelements = nelements;
-
-  UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
-                             UCL_WRITE_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    dview[i].x=(numtyp)0;
-    dview[i].y=(numtyp)0;
-    dview[i].z=(numtyp)0;
-    dview[i].w=(numtyp)0;
+  for (int i=1; i<ntypes; i++)
+    for (int j=1; j<ntypes; j++) {
+      double ccutsq = ncut[i][j]*ncut[i][j];
+      if (ccutsq > 0.0 && ncutsq[i][j]>=ccutsq)
+        ncutsq[i][j]=ccutsq*0.98;
   }
 
   // pack coefficients into arrays
-  sw1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(epsilon[i]);
-    dview[i].y=static_cast<numtyp>(sigma[i]);
-    dview[i].z=static_cast<numtyp>(lambda[i]);
-    dview[i].w=static_cast<numtyp>(gamma[i]);
-  }
-
-  ucl_copy(sw1,dview,false);
-  sw1_tex.get_texture(*(this->pair_program),"sw1_tex");
-  sw1_tex.bind_float(sw1,4);
-
-  sw2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(biga[i]);
-    dview[i].y=static_cast<numtyp>(bigb[i]);
-    dview[i].z=static_cast<numtyp>(powerp[i]);
-    dview[i].w=static_cast<numtyp>(powerq[i]);
-  }
-
-  ucl_copy(sw2,dview,false);
-  sw2_tex.get_texture(*(this->pair_program),"sw2_tex");
-  sw2_tex.bind_float(sw2,4);
-
-  sw3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    double sw_cut = cut[i];
-    double sw_cutsq = cutsq[i];
-    if (sw_cutsq>=sw_cut*sw_cut)
-      sw_cutsq=sw_cut*sw_cut-1e-4;
-    dview[i].x=static_cast<numtyp>(sw_cut);
-    dview[i].y=static_cast<numtyp>(sw_cutsq);
-    dview[i].z=static_cast<numtyp>(costheta[i]);
-    dview[i].w=(numtyp)0;
-  }
-
-  ucl_copy(sw3,dview,false);
-  sw3_tex.get_texture(*(this->pair_program),"sw3_tex");
-  sw3_tex.bind_float(sw3,4);
-
-  UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
-                           *(this->ucl_device), UCL_WRITE_ONLY);
-
-  elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device),
-                   UCL_READ_ONLY);
-
-  for (int i = 0; i < nelements; i++)
-    for (int j = 0; j < nelements; j++)
-      for (int k = 0; k < nelements; k++) {
-         int idx = i*nelements*nelements+j*nelements+k;
-         dview_elem2param[idx] = host_elem2param[i][j][k];
-      }
-
-  ucl_copy(elem2param,dview_elem2param,false);
-
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
-  for (int i = 0; i < ntypes; i++)
-    dview_map[i] = host_map[i];
-
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
-  ucl_copy(map,dview_map,false);
+  cutsq.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack1(ntypes,ntypes,cutsq,host_write,ncutsq);
+  sw_pre.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,ntypes,sw_pre,host_write,ncut,sigma,
+                         powerp,powerq);
+  c_14.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,ntypes,c_14,host_write,c1,c2,c3,c4);
+  c_56.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack2(ntypes,ntypes,c_56,host_write,c5,c6);
+  cut_sigma_gamma.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack2(ntypes,ntypes,cut_sigma_gamma,host_write,ncut,
+                         sigma_gamma);
+  sw_pre3.alloc(ntypes*ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack2(ntypes,sw_pre3,host_write,lambda_epsilon,costheta);
 
   _allocated=true;
-  this->_max_bytes=sw1.row_bytes()+sw2.row_bytes()+sw3.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes();
+  this->_max_bytes=cutsq.row_bytes()+sw_pre.row_bytes()+c_14.row_bytes()+
+    c_56.row_bytes()+cut_sigma_gamma.row_bytes()+sw_pre3.row_bytes();
   return 0;
 }
 
@@ -160,11 +129,12 @@ void SWT::clear() {
     return;
   _allocated=false;
 
-  sw1.clear();
-  sw2.clear();
-  sw3.clear();
-  map.clear();
-  elem2param.clear();
+  cutsq.clear();
+  sw_pre.clear();
+  c_14.clear();
+  c_56.clear();
+  cut_sigma_gamma.clear();
+  sw_pre3.clear();
   this->clear_atomic();
 }
 
@@ -179,58 +149,33 @@ double SWT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
+int SWT::loop(const int eflag, const int vflag, const int evatom,
+              bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // build the short neighbor list
   int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
+  this->time_pair.start();
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
   this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &sw3, &map, &elem2param, &_nelements,
-                 &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                 &this->dev_short_nbor, &ainum,
-                 &nbor_pitch, &this->_threads_per_atom);
+  this->k_short_nbor.run(&this->atom->x, &cutsq, &_lj_types,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
 
   // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
   // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
   ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-  this->time_pair.start();
-  
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3,
-                   &map, &elem2param, &_nelements,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
-                   &this->_threads_per_atom);
-
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &sw1, &sw2, &sw3,
-                           &map, &elem2param, &_nelements,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
-                           &nbor_pitch, &this->_threads_per_atom, &evatom);
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3,
+                           &_lj_types, &this->nbor->dev_nbor,
+                           &this->ans->force, &this->ans->engv, &eflag,
+                           &vflag, &ainum, &nbor_pitch,
+                           &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
   #ifdef THREE_CONCURRENT
@@ -240,25 +185,32 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
-
+    this->k_three_end_vatom.run(&this->atom->x, &cut_sigma_gamma,
+                                &sw_pre3, &_lj_types, &this->nbor->dev_nbor,
+                                &this->nbor->three_ilist, &end_ans->force,
+                                &end_ans->engv, &eflag, &vflag, &ainum,
+                                &nbor_pitch,&this->_threads_per_atom,
+                                &this->_gpu_nbor);
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
-
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3,
+                          &_lj_types, &this->nbor->dev_nbor,
+                          &this->nbor->three_ilist, &end_ans->force,
+                          &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
+                          &this->_threads_per_atom, &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &sw_pre, &c_14, &c_56,
+                   &_lj_types, &this->nbor->dev_nbor,
+                   &this->ans->force, &this->ans->engv, &eflag, &vflag,
+                   &ainum, &nbor_pitch, &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class SW<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu
index 2b38bd02dc..621ba87208 100644
--- a/lib/gpu/lal_sw.cu
+++ b/lib/gpu/lal_sw.cu
@@ -39,88 +39,161 @@ _texture( sw3_tex,int4);
 
 //#define THREE_CONCURRENT
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_ELLIPSE];                               \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
     old.z+=f.z;                                                             \
     ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -129,45 +202,45 @@ _texture( sw3_tex,int4);
   }
 
 #endif
+#endif
 
 __kernel void k_sw_short_nbor(const __global numtyp4 *restrict x_,
-                           const __global numtyp4 *restrict sw3,
-                           const __global int *restrict map,
-                           const __global int *restrict elem2param,
-                           const int nelements,
-                           const __global int * dev_nbor,
-                           const __global int * dev_packed,
-                           __global int * dev_short_nbor,
-                           const int inum, const int nbor_pitch, const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+                              const __global numtyp * restrict cutsq,
+                              const int ntypes, __global int * dev_nbor,
+                              const __global int * dev_packed,
+                              const int inum, const int nbor_pitch,
+                              const int t_per_atom) {
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp sw_cutsq=cutsq[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
-    int itype=ix.w;
-    itype=map[itype];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp sw_cutsq=cutsq[mtype];
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -175,74 +248,69 @@ __kernel void k_sw_short_nbor(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<sw3[ijparam].y) { // sw_cutsq = sw3[ijparam].y
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<sw_cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
 __kernel void k_sw(const __global numtyp4 *restrict x_,
-                   const __global numtyp4 *restrict sw1,
-                   const __global numtyp4 *restrict sw2,
-                   const __global numtyp4 *restrict sw3,
-                   const __global int *restrict map,
-                   const __global int *restrict elem2param,
-                   const int nelements,
-                   const __global int * dev_nbor,
-                   const __global int * dev_packed,
-                   const __global int * dev_short_nbor,
+                   const __global numtyp4 * restrict sw_pre,
+                   const __global numtyp4 * restrict c_14,
+                   const __global numtyp2 * restrict c_56,
+                   const int ntypes, const __global int * dev_nbor,
                    __global acctyp4 *restrict ans,
                    __global acctyp *restrict engv,
                    const int eflag, const int vflag, const int inum,
-                   const int nbor_pitch, const int t_per_atom) {
-  __local int n_stride;
+                   const int nbor_pitch, const int t_per_atom,
+                   const int ev_stride) {
+  int n_stride;
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
+  local_allocate_store_pair();
+
+  #ifdef ONETYPE
+  const numtyp4 pre_sw=sw_pre[ONETYPE];
+  const numtyp4 pre_sw_c14=c_14[ONETYPE];
+  numtyp2 pre_sw_c56;
+  if (EVFLAG && eflag) pre_sw_c56=c_56[ONETYPE];
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem = dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
-
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #ifndef ONETYPE
+      int mtype=jx.w;
+      mtype+=itype;
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -250,62 +318,49 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<sw3[ijparam].y) { // sw_cutsq = sw3[ijparam].y
-        numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-        numtyp sw_epsilon=sw1_ijparam.x;
-        numtyp sw_sigma=sw1_ijparam.y;
-        numtyp4 sw2_ijparam; fetch4(sw2_ijparam,ijparam,sw2_tex);
-        numtyp sw_biga=sw2_ijparam.x;
-        numtyp sw_bigb=sw2_ijparam.y;
-        numtyp sw_powerp=sw2_ijparam.z;
-        numtyp sw_powerq=sw2_ijparam.w;
-        numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
-        numtyp sw_cut=sw3_ijparam.x;
-        numtyp pre_sw_c1=sw_biga*sw_epsilon*sw_powerp*sw_bigb*
-            pow(sw_sigma,sw_powerp);
-        numtyp pre_sw_c2=sw_biga*sw_epsilon*sw_powerq*
-            pow(sw_sigma,sw_powerq);
-        numtyp pre_sw_c3=sw_biga*sw_epsilon*sw_bigb*
-            pow(sw_sigma,sw_powerp+(numtyp)1.0);
-        numtyp pre_sw_c4=sw_biga*sw_epsilon*
-            pow(sw_sigma,sw_powerq+(numtyp)1.0);
-        numtyp pre_sw_c5=sw_biga*sw_epsilon*sw_bigb*
-            pow(sw_sigma,sw_powerp);
-        numtyp pre_sw_c6=sw_biga*sw_epsilon*
-            pow(sw_sigma,sw_powerq);
+      #ifndef ONETYPE
+      numtyp4 pre_sw=sw_pre[mtype];
+      numtyp4 pre_sw_c14=c_14[mtype];
+      #endif
+      numtyp r=ucl_sqrt(rsq);
+      #ifdef SPQ
+      numtyp rp=r*r;
+      rp=ucl_recip(rp*rp);
+      numtyp rq=(numtyp)1.0;
+      #else
+      numtyp rp=ucl_powr(r,-pre_sw.z);
+      numtyp rq=ucl_powr(r,-pre_sw.w);
+      #endif
+      numtyp rainv=ucl_recip(r-pre_sw.x);
+      numtyp expsrainv=ucl_exp(pre_sw.y*rainv);
+      rainv*=rainv*r;
+      numtyp force = (pre_sw_c14.x*rp-pre_sw_c14.y*rq +
+                     (pre_sw_c14.z*rp-pre_sw_c14.w*rq) * rainv)*
+                     expsrainv*ucl_recip(rsq);
 
-        numtyp r=ucl_sqrt(rsq);
-        numtyp rp=ucl_powr(r,-sw_powerp);
-        numtyp rq=ucl_powr(r,-sw_powerq);
-        numtyp rainv=ucl_recip(r-sw_cut);
-        numtyp expsrainv=ucl_exp(sw_sigma*rainv);
-        rainv*=rainv*r;
-        numtyp force = (pre_sw_c1*rp-pre_sw_c2*rq +
-                       (pre_sw_c3*rp-pre_sw_c4*rq) * rainv)*
-                       expsrainv*ucl_recip(rsq);
+      f.x+=delx*force;
+      f.y+=dely*force;
+      f.z+=delz*force;
 
-        f.x+=delx*force;
-        f.y+=dely*force;
-        f.z+=delz*force;
+      if (EVFLAG && eflag) {
+        #ifndef ONETYPE
+        numtyp2 pre_sw_c56=c_56[mtype];
+        #endif
+        energy+=(pre_sw_c56.x*rp - pre_sw_c56.y*rq) * expsrainv;
+      }
 
-        if (eflag>0)
-          energy+=(pre_sw_c5*rp - pre_sw_c6*rq) * expsrainv;
-
-        if (vflag>0) {
-          virial[0] += delx*delx*force;
-          virial[1] += dely*dely*force;
-          virial[2] += delz*delz*force;
-          virial[3] += delx*dely*force;
-          virial[4] += delx*delz*force;
-          virial[5] += dely*delz*force;
-        }
+      if (EVFLAG && vflag) {
+        virial[0] += delx*delx*force;
+        virial[1] += dely*dely*force;
+        virial[2] += delz*delz*force;
+        virial[3] += delx*dely*force;
+        virial[4] += delx*delz*force;
+        virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 #define threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z, eflag, energy)  \
@@ -334,7 +389,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
   numtyp facrad = sw_lambda_epsilon_ijk * facexp*delcssq;                    \
   numtyp frad1 = facrad*gsrainvsq1;                                          \
   numtyp frad2 = facrad*gsrainvsq2;                                          \
-  numtyp facang = sw_lambda_epsilon2_ijk * facexp*delcs;                     \
+  numtyp facang = (numtyp)2.0 * sw_lambda_epsilon_ijk * facexp*delcs;        \
   numtyp facang12 = rinv12*facang;                                           \
   numtyp csfacang = cs*facang;                                               \
   numtyp csfac1 = rinvsq1*csfacang;                                          \
@@ -349,9 +404,9 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
   fky = delr2y*(frad2+csfac2)-delr1y*facang12;                               \
   fkz = delr2z*(frad2+csfac2)-delr1z*facang12;                               \
                                                                              \
-  if (eflag>0)                                                               \
+  if (EVFLAG && eflag)                                                       \
     energy+=facrad;                                                          \
-  if (vflag>0) {                                                             \
+  if (EVFLAG && vflag) {                                                     \
     virial[0] += delr1x*fjx + delr2x*fkx;                                    \
     virial[1] += delr1y*fjy + delr2y*fky;                                    \
     virial[2] += delr1z*fjz + delr2z*fkz;                                    \
@@ -384,7 +439,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
                                                                              \
   numtyp facrad = sw_lambda_epsilon_ijk * facexp*delcssq;                    \
   numtyp frad1 = facrad*gsrainvsq1;                                          \
-  numtyp facang = sw_lambda_epsilon2_ijk * facexp*delcs;                     \
+  numtyp facang = (numtyp)2.0 * sw_lambda_epsilon_ijk * facexp*delcs;        \
   numtyp facang12 = rinv12*facang;                                           \
   numtyp csfacang = cs*facang;                                               \
   numtyp csfac1 = rinvsq1*csfacang;                                          \
@@ -394,67 +449,68 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
   fjz = delr1z*(frad1+csfac1)-delr2z*facang12;                               \
 }
 
+#ifdef ONETYPE
+#define sw_cut_ij sw_cut
+#define sw_cut_ik sw_cut
+#define sw_sigma_gamma_ij sw_sigma_gamma
+#define sw_sigma_gamma_ik sw_sigma_gamma
+#endif
+
 __kernel void k_sw_three_center(const __global numtyp4 *restrict x_,
-                                const __global numtyp4 *restrict sw1,
-                                const __global numtyp4 *restrict sw2,
-                                const __global numtyp4 *restrict sw3,
-                                const __global int *restrict map,
-                                const __global int *restrict elem2param,
-                                const int nelements,
+                                const __global numtyp2 *restrict cut_sig_gamma,
+                                const __global numtyp2 *restrict sw_pre3,
+                                const int ntypes,
                                 const __global int * dev_nbor,
-                                const __global int * dev_packed,
-                                const __global int * dev_short_nbor,
                                 __global acctyp4 *restrict ans,
                                 __global acctyp *restrict engv,
                                 const int eflag, const int vflag,
                                 const int inum,  const int nbor_pitch,
                                 const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp sw_sigma_gamma_ij, sw_cut_ij, sw_sigma_gamma_ik, sw_cut_ik;
-  numtyp sw_costheta_ijk, sw_lambda_epsilon_ijk, sw_lambda_epsilon2_ijk;
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  local_allocate_store_three();
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  #ifdef ONETYPE
+  const numtyp sw_cut=cut_sig_gamma[ONETYPE].x;
+  const numtyp sw_sigma_gamma=cut_sig_gamma[ONETYPE].y;
+  const numtyp sw_lambda_epsilon_ijk=sw_pre3[ONETYPE3].x;
+  const numtyp sw_costheta_ijk=sw_pre3[ONETYPE3].y;
+  #endif
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-    int nborj_start = nbor_j;
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
+      #ifndef ONETYPE
+      int mtypej=jx.w;
+      mtypej+=itype;
+      #endif
 
       // Compute r12
       numtyp delr1x = jx.x-ix.x;
@@ -462,139 +518,116 @@ __kernel void k_sw_three_center(const __global numtyp4 *restrict x_,
       numtyp delr1z = jx.z-ix.z;
       numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
 
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
-      numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
+      #ifndef ONETYPE
+      const numtyp sw_cut_ij=cut_sig_gamma[mtypej].x;
+      const numtyp sw_sigma_gamma_ij=cut_sig_gamma[mtypej].y;
+      #endif
 
-      if (rsq1 > sw3_ijparam.y) continue;
+      int nbor_k;
+      nbor_k = nbor_j-offset_j+offset_k;
+      if (nbor_k<=nbor_j) nbor_k += n_stride;
 
-      numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-      sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma;
-      sw_cut_ij=sw3_ijparam.x;
-
-      int nbor_k,k_end;
-      if (dev_packed==dev_nbor) {
-        nbor_k=nborj_start-offset_j+offset_k;
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      } else {
-        nbor_k = nbor_j-offset_j+offset_k;
-        if (nbor_k<=nbor_j) nbor_k += n_stride;
-        k_end = nbor_end;
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
-        if (dev_packed==dev_nbor && k <= j) continue;
-
         numtyp4 kx; fetch4(kx,k,pos_tex);
-        int ktype=kx.w;
-        ktype=map[ktype];
-        int ikparam=elem2param[itype*nelements*nelements+ktype*nelements+ktype];
-        numtyp4 sw3_ikparam; fetch4(sw3_ikparam,ikparam,sw3_tex);
+        #ifndef ONETYPE
+        const int ktype=kx.w;
+        const int mtypek=itype+ktype;
+        #endif
 
         numtyp delr2x = kx.x-ix.x;
         numtyp delr2y = kx.y-ix.y;
         numtyp delr2z = kx.z-ix.z;
         numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
-        if (rsq2 < sw3_ikparam.y) {   // sw_cutsq=sw3[ikparam].y;
-          numtyp4 sw1_ikparam; fetch4(sw1_ikparam,ikparam,sw1_tex);
-          sw_sigma_gamma_ik=sw1_ikparam.y*sw1_ikparam.w; //sw_sigma*sw_gamma;
-          sw_cut_ik=sw3_ikparam.x;
+        #ifndef ONETYPE
+        const numtyp sw_cut_ik=cut_sig_gamma[mtypek].x;
+        const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;
+        const int mtypejk=ntypes*mtypej+ktype;
+        const numtyp sw_lambda_epsilon_ijk=sw_pre3[mtypejk].x;
+        const numtyp sw_costheta_ijk=sw_pre3[mtypejk].y;
+        #endif
 
-          int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
-          numtyp4 sw1_ijkparam; fetch4(sw1_ijkparam,ijkparam,sw1_tex);
-          sw_lambda_epsilon_ijk=sw1_ijkparam.x*sw1_ijkparam.z; //sw_lambda*sw_epsilon;
-          sw_lambda_epsilon2_ijk=(numtyp)2.0*sw_lambda_epsilon_ijk;
-          numtyp4 sw3_ijkparam; fetch4(sw3_ijkparam,ijkparam,sw3_tex);
-          sw_costheta_ijk=sw3_ijkparam.z;
+        numtyp fjx, fjy, fjz, fkx, fky, fkz;
+        threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
 
-          numtyp fjx, fjy, fjz, fkx, fky, fkz;
-          threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
-
-          f.x -= fjx + fkx;
-          f.y -= fjy + fky;
-          f.z -= fjz + fkz;
-        }
+        f.x -= fjx + fkx;
+        f.y -= fjy + fky;
+        f.z -= fjz + fkz;
       }
     } // for nbor
 
-    numtyp pre;
-    if (evatom==1)
-      pre=THIRD;
-    else
-      pre=(numtyp)2.0;
-    energy*=pre;
-    for (int i=0; i<6; i++)
-      virial[i]*=pre;
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-
+    if (EVFLAG) {
+      numtyp pre;
+      if (evatom==1)
+        pre=THIRD;
+      else
+        pre=(numtyp)2.0;
+      energy*=pre;
+      if (vflag)
+      for (int i=0; i<6; i++)
+        virial[i]*=pre;
+    }
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
 }
 
 __kernel void k_sw_three_end(const __global numtyp4 *restrict x_,
-                             const __global numtyp4 *restrict sw1,
-                             const __global numtyp4 *restrict sw2,
-                             const __global numtyp4 *restrict sw3,
-                             const __global int *restrict map,
-                             const __global int *restrict elem2param,
-                             const int nelements,
-                             const __global int * dev_nbor,
-                             const __global int * dev_packed,
+                             const __global numtyp2 *restrict cut_sig_gamma,
+                             const __global numtyp2 *restrict sw_pre3,
+                             const int ntypes, const __global int * dev_nbor,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp sw_sigma_gamma_ij, sw_cut_ij, sw_sigma_gamma_ik, sw_cut_ik;
-  numtyp sw_costheta_ijk, sw_lambda_epsilon_ijk, sw_lambda_epsilon2_ijk;
-
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
+  #ifdef ONETYPE
+  const numtyp sw_cut=cut_sig_gamma[ONETYPE].x;
+  const numtyp sw_sigma_gamma=cut_sig_gamma[ONETYPE].y;
+  const numtyp sw_lambda_epsilon_ijk=sw_pre3[ONETYPE3].x;
+  const numtyp sw_costheta_ijk=sw_pre3[ONETYPE3].y;
+  #endif
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
+      #ifndef ONETYPE
+      const int jtype=jx.w;
+      const int mtypej=itype+jtype;
+      #endif
 
       // Compute r12
       numtyp delr1x = ix.x-jx.x;
@@ -602,148 +635,116 @@ __kernel void k_sw_three_end(const __global numtyp4 *restrict x_,
       numtyp delr1z = ix.z-jx.z;
       numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
 
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
-      numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
+      #ifndef ONETYPE
+      const numtyp sw_cut_ij=cut_sig_gamma[mtypej].x;
+      const numtyp sw_sigma_gamma_ij=cut_sig_gamma[mtypej].y;
+      #endif
 
-      if (rsq1 > sw3_ijparam.y) continue;
-
-      numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-      sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma;
-      sw_cut_ij=sw3_ijparam.x;
-
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk&(t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
-        int ktype=kx.w;
-        ktype=map[ktype];
-        int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; //jk
+        #ifndef ONETYPE
+        const int ktype=kx.w;
+        const int mtypek=jtype*ntypes+ktype;
+        #endif
 
         numtyp delr2x = kx.x - jx.x;
         numtyp delr2y = kx.y - jx.y;
         numtyp delr2z = kx.z - jx.z;
         numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
-        numtyp4 sw3_ikparam; fetch4(sw3_ikparam,ikparam,sw3_tex);
 
-        if (rsq2 < sw3_ikparam.y) {
-          numtyp4 sw1_ikparam; fetch4(sw1_ikparam,ikparam,sw1_tex);
-          sw_sigma_gamma_ik=sw1_ikparam.y*sw1_ikparam.w; //sw_sigma*sw_gamma;
-          sw_cut_ik=sw3_ikparam.x;
+        #ifndef ONETYPE
+        const numtyp sw_cut_ik=cut_sig_gamma[mtypek].x;
+        const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;
+        const int mtypejik=jtype*ntypes*ntypes+itype+ktype;
+        const numtyp sw_lambda_epsilon_ijk=sw_pre3[mtypejik].x;
+        const numtyp sw_costheta_ijk=sw_pre3[mtypejik].y;
+        #endif
 
-          int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik
-          numtyp4 sw1_ijkparam; fetch4(sw1_ijkparam,ijkparam,sw1_tex);
-          sw_lambda_epsilon_ijk=sw1_ijkparam.x*sw1_ijkparam.z; //sw_lambda*sw_epsilon;
-          sw_lambda_epsilon2_ijk=(numtyp)2.0*sw_lambda_epsilon_ijk;
-          numtyp4 sw3_ijkparam; fetch4(sw3_ijkparam,ijkparam,sw3_tex);
-          sw_costheta_ijk=sw3_ijkparam.z;
+        numtyp fjx, fjy, fjz;
+        threebody_half(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z);
 
-          numtyp fjx, fjy, fjz;
-          threebody_half(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z);
-
-          f.x += fjx;
-          f.y += fjy;
-          f.z += fjz;
-        }
+        f.x += fjx;
+        f.y += fjy;
+        f.z += fjz;
       }
-
     } // for nbor
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_,
-                             const __global numtyp4 *restrict sw1,
-                             const __global numtyp4 *restrict sw2,
-                             const __global numtyp4 *restrict sw3,
-                             const __global int *restrict map,
-                             const __global int *restrict elem2param,
-                             const int nelements,
-                             const __global int * dev_nbor,
-                             const __global int * dev_packed,
+                             const __global numtyp2 *restrict cut_sig_gamma,
+                             const __global numtyp2 *restrict sw_pre3,
+                             const int ntypes, const __global int * dev_nbor,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp sw_sigma_gamma_ij, sw_cut_ij, sw_sigma_gamma_ik, sw_cut_ik;
-  numtyp sw_costheta_ijk, sw_lambda_epsilon_ijk, sw_lambda_epsilon2_ijk;
-
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
+  #ifdef ONETYPE
+  const numtyp sw_cut=cut_sig_gamma[ONETYPE].x;
+  const numtyp sw_sigma_gamma=cut_sig_gamma[ONETYPE].y;
+  const numtyp sw_lambda_epsilon_ijk=sw_pre3[ONETYPE3].x;
+  const numtyp sw_costheta_ijk=sw_pre3[ONETYPE3].y;
+  #endif
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
+      #ifndef ONETYPE
+      const int jtype=jx.w;
+      const int mtypej=itype+jtype;
+      #endif
 
       // Compute r12
       numtyp delr1x = ix.x-jx.x;
@@ -751,88 +752,61 @@ __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_,
       numtyp delr1z = ix.z-jx.z;
       numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
 
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
-      numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
+      #ifndef ONETYPE
+      const numtyp sw_cut_ij=cut_sig_gamma[mtypej].x;
+      const numtyp sw_sigma_gamma_ij=cut_sig_gamma[mtypej].y;
+      #endif
 
-      if (rsq1 > sw3_ijparam.y) continue;
-
-      numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-      sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma;
-      sw_cut_ij=sw3_ijparam.x;
-
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk&(t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
-        int ktype=kx.w;
-        ktype=map[ktype];
-        int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; // jk
-        numtyp4 sw3_ikparam; fetch4(sw3_ikparam,ikparam,sw3_tex);
+        #ifndef ONETYPE
+        const int ktype=kx.w;
+        const int mtypek=jtype*ntypes+ktype;
+        #endif
 
         numtyp delr2x = kx.x - jx.x;
         numtyp delr2y = kx.y - jx.y;
         numtyp delr2z = kx.z - jx.z;
         numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
 
-        if (rsq2 < sw3_ikparam.y) {
-          numtyp4 sw1_ikparam; fetch4(sw1_ikparam,ikparam,sw1_tex);
-          sw_sigma_gamma_ik=sw1_ikparam.y*sw1_ikparam.w; //sw_sigma*sw_gamma;
-          sw_cut_ik=sw3_ikparam.x;
+        #ifndef ONETYPE
+        const numtyp sw_cut_ik=cut_sig_gamma[mtypek].x;
+        const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;
+        const int mtypejik=jtype*ntypes*ntypes+itype+ktype;
+        const numtyp sw_lambda_epsilon_ijk=sw_pre3[mtypejik].x;
+        const numtyp sw_costheta_ijk=sw_pre3[mtypejik].y;
+        #endif
 
-          int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; // jik
-          numtyp4 sw1_ijkparam; fetch4(sw1_ijkparam,ijkparam,sw1_tex);
-          sw_lambda_epsilon_ijk=sw1_ijkparam.x*sw1_ijkparam.z; //sw_lambda*sw_epsilon;
-          sw_lambda_epsilon2_ijk=(numtyp)2.0*sw_lambda_epsilon_ijk;
-          numtyp4 sw3_ijkparam; fetch4(sw3_ijkparam,ijkparam,sw3_tex);
-          sw_costheta_ijk=sw3_ijkparam.z;
+        numtyp fjx, fjy, fjz, fkx, fky, fkz;
+        threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
 
-          numtyp fjx, fjy, fjz, fkx, fky, fkz;
-          threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
-
-          f.x += fjx;
-          f.y += fjy;
-          f.z += fjz;
-        }
+        f.x += fjx;
+        f.y += fjy;
+        f.z += fjz;
       }
-
     } // for nbor
     energy*=THIRD;
     for (int i=0; i<6; i++)
       virial[i]*=THIRD;
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
-
diff --git a/lib/gpu/lal_sw.h b/lib/gpu/lal_sw.h
index 1a2e025ae0..f8b4b465a5 100644
--- a/lib/gpu/lal_sw.h
+++ b/lib/gpu/lal_sw.h
@@ -37,14 +37,13 @@ class SW : public BaseThree<numtyp, acctyp> {
     * - -3 if there is an out of memory error
     * - -4 if the GPU library was not compiled for GPU
     * - -5 Double precision is not supported on card **/
-  int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
-           const double cell_size, const double gpu_split, FILE *screen,
-           int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-           const double* epsilon, const double* sigma,
-           const double* lambda, const double* gamma,
-           const double* costheta, const double* biga,
-           const double* bigb, const double* powerp,
-           const double* powerq, const double* cut, const double* cutsq);
+  int init(const int ntypes, const int nlocal, const int nall,
+           const int max_nbors, const double cell_size,
+           const double gpu_split, FILE *screen, double **ncutsq,
+           double **ncut, double **sigma, double **powerp, double **powerq,
+           double **sigma_gamma, double **c1, double **c2, double **c3,
+           double **c4, double **c5, double **c6, double ***lambda_epsilon,
+           double ***costheta, const int *map, int ***e2param);
 
   /// Clear all host and device data
   /** \note This is called at the beginning of the init() routine **/
@@ -64,22 +63,21 @@ class SW : public BaseThree<numtyp, acctyp> {
   /// Number of atom types
   int _lj_types;
 
-  /// sw1.x = epsilon, sw1.y = sigma, sw1.z = lambda, sw1.w = gamma
-  UCL_D_Vec<numtyp4> sw1;
-  /// sw2.x = biga, sw2.y = bigb, sw2.z = powerp, sw2.w = powerq
-  UCL_D_Vec<numtyp4> sw2;
-  /// sw3.x = cut, sw3.y = cutsq, sw3.z = costheta
-  UCL_D_Vec<numtyp4> sw3;
-
-  UCL_D_Vec<int> elem2param;
-  UCL_D_Vec<int> map;
-  int _nparams,_nelements;
-
-  UCL_Texture sw1_tex, sw2_tex, sw3_tex;
+  UCL_D_Vec<numtyp> cutsq;
+  /// sw_pre.x = cut, sw_pre.y = sigma, sw_pre.z = powerp, sw_pre.w = powerq
+  UCL_D_Vec<numtyp4> sw_pre;
+  /// c_14.x = c1, c_14.y = c2, c_14.z = c3, c_14.w = c4
+  UCL_D_Vec<numtyp4> c_14;
+  /// c_56.x = c5, c_56.y = c6
+  UCL_D_Vec<numtyp2> c_56;
+  /// cut_sigma_gamma.x = cut, cut_sigma_gamma.y = sigma_gamma
+  UCL_D_Vec<numtyp2> cut_sigma_gamma;
+  /// sw_pre3.x = lambda_epsilon, sw_pre3.y = costheta
+  UCL_D_Vec<numtyp2> sw_pre3;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 
 };
 
diff --git a/lib/gpu/lal_sw_ext.cpp b/lib/gpu/lal_sw_ext.cpp
index 1935ed615b..5158f135a3 100644
--- a/lib/gpu/lal_sw_ext.cpp
+++ b/lib/gpu/lal_sw_ext.cpp
@@ -27,15 +27,13 @@ static SW<PRECISION,ACC_PRECISION> SWMF;
 // ---------------------------------------------------------------------------
 // Allocate memory on host and device and copy constants to device
 // ---------------------------------------------------------------------------
-int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
-                const double cell_size, int &gpu_mode, FILE *screen,
-                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-                const double* sw_epsilon, const double* sw_sigma,
-                const double* sw_lambda, const double* sw_gamma,
-                const double* sw_costheta, const double* sw_biga,
-                const double* sw_bigb, const double* sw_powerp,
-                const double* sw_powerq, const double* sw_cut,
-                const double* sw_cutsq) {
+int sw_gpu_init(const int ntypes, const int inum, const int nall,
+                const int max_nbors, const double cell_size, int &gpu_mode,
+                FILE *screen, double **ncutsq, double **ncut, double **sigma,
+                double **powerp, double **powerq, double **sigma_gamma,
+                double **c1, double **c2, double **c3, double **c4,
+                double **c5, double **c6, double ***lambda_epsilon,
+                double ***costheta, const int *map, int ***e2param) {
   SWMF.clear();
   gpu_mode=SWMF.device->gpu_mode();
   double gpu_split=SWMF.device->particle_split();
@@ -62,10 +60,10 @@ int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=SWMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
-                      host_map, nelements, host_elem2param, nparams,
-                      sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta,
-                      sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, sw_cutsq);
+    init_ok=SWMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split,
+                      screen, ncutsq, ncut, sigma, powerp, powerq,
+                      sigma_gamma, c1, c2, c3, c4, c5, c6, lambda_epsilon,
+                      costheta, map, e2param);
 
   SWMF.device->world_barrier();
   if (message)
@@ -81,11 +79,10 @@ int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=SWMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
-                        host_map, nelements, host_elem2param, nparams,
-                        sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta,
-                        sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut,
-                        sw_cutsq);
+      init_ok=SWMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split,
+                        screen, ncutsq, ncut, sigma, powerp, powerq,
+                        sigma_gamma, c1, c2, c3, c4, c5, c6, lambda_epsilon,
+                        costheta, map, e2param);
 
     SWMF.device->gpu_barrier();
     if (message)
@@ -127,5 +124,3 @@ void sw_gpu_compute(const int ago, const int nlocal, const int nall,
 double sw_gpu_bytes() {
   return SWMF.host_memory_usage();
 }
-
-
diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp
index d07b2716e4..0c336c6990 100644
--- a/lib/gpu/lal_table.cpp
+++ b/lib/gpu/lal_table.cpp
@@ -69,6 +69,20 @@ int TableT::init(const int ntypes,
   k_pair_spline_fast.set_function(*(this->pair_program),"k_table_spline_fast");
   k_pair_bitmap.set_function(*(this->pair_program),"k_table_bitmap");
   k_pair_bitmap_fast.set_function(*(this->pair_program),"k_table_bitmap_fast");
+
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_linear_noev.set_function(*(this->pair_program_noev),
+                                  "k_table_linear_fast");
+  k_pair_spline_noev.set_function(*(this->pair_program_noev),
+                                  "k_table_spline_fast");
+  k_pair_bitmap_noev.set_function(*(this->pair_program_noev),
+                                  "k_table_bitmap_fast");
+  #else
+  k_pair_linear_sel = &k_pair_linear_fast;
+  k_pair_spline_sel = &k_pair_spline_fast;
+  k_pair_bitmap_sel = &k_pair_bitmap_fast;
+  #endif
+
   _compiled_styles = true;
 
   // If atom type constants fit in shared memory use fast kernel
@@ -228,6 +242,11 @@ void TableT::clear() {
     k_pair_spline.clear();
     k_pair_bitmap_fast.clear();
     k_pair_bitmap.clear();
+    #if defined(LAL_OCL_EV_JIT)
+    k_pair_linear_noev.clear();
+    k_pair_spline_noev.clear();
+    k_pair_bitmap_noev.clear();
+    #endif
     _compiled_styles=false;
   }
 
@@ -243,19 +262,22 @@ double TableT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TableT::loop(const bool _eflag, const bool _vflag) {
+int TableT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
 
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) {
+    k_pair_linear_sel = &k_pair_linear_fast;
+    k_pair_spline_sel = &k_pair_spline_fast;
+    k_pair_bitmap_sel = &k_pair_bitmap_fast;
+  } else {
+    k_pair_linear_sel = &k_pair_linear_noev;
+    k_pair_spline_sel = &k_pair_spline_noev;
+    k_pair_bitmap_sel = &k_pair_bitmap_noev;
+  }
+  #endif
+
 
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
@@ -265,37 +287,37 @@ void TableT::loop(const bool _eflag, const bool _vflag) {
   this->time_pair.start();
   if (shared_types) {
     if (_tabstyle == LOOKUP) {
-      this->k_pair_fast.set_size(GX,BX);
-      this->k_pair_fast.run(&this->atom->x, &tabindex, &coeff2, &coeff3,
+      this->k_pair_sel->set_size(GX,BX);
+      this->k_pair_sel->run(&this->atom->x, &tabindex, &coeff2, &coeff3,
                             &coeff4, &cutsq, &sp_lj, &this->nbor->dev_nbor,
                             &this->_nbor_data->begin(), &this->ans->force,
                             &this->ans->engv, &eflag, &vflag, &ainum,
                             &nbor_pitch, &this->_threads_per_atom, &_tablength);
     } else if (_tabstyle == LINEAR) {
-      this->k_pair_linear_fast.set_size(GX,BX);
-      this->k_pair_linear_fast.run(&this->atom->x, &tabindex, &coeff2,
-                                   &coeff3, &coeff4, &cutsq, &sp_lj,
-                                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                                   &this->ans->force, &this->ans->engv,
-                                   &eflag, &vflag, &ainum, &nbor_pitch,
-                                   &this->_threads_per_atom, &_tablength);
+      k_pair_linear_sel->set_size(GX,BX);
+      k_pair_linear_sel->run(&this->atom->x, &tabindex, &coeff2,
+                             &coeff3, &coeff4, &cutsq, &sp_lj,
+                             &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                             &this->ans->force, &this->ans->engv,
+                             &eflag, &vflag, &ainum, &nbor_pitch,
+                             &this->_threads_per_atom, &_tablength);
     } else if (_tabstyle == SPLINE) {
-      this->k_pair_spline_fast.set_size(GX,BX);
-      this->k_pair_spline_fast.run(&this->atom->x, &tabindex, &coeff2,
-                                   &coeff3, &coeff4, &cutsq, &sp_lj,
-                                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                                   &this->ans->force, &this->ans->engv,
-                                   &eflag, &vflag, &ainum, &nbor_pitch,
-                                   &this->_threads_per_atom, &_tablength);
+      k_pair_spline_sel->set_size(GX,BX);
+      k_pair_spline_sel->run(&this->atom->x, &tabindex, &coeff2,
+                             &coeff3, &coeff4, &cutsq, &sp_lj,
+                             &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                             &this->ans->force, &this->ans->engv,
+                             &eflag, &vflag, &ainum, &nbor_pitch,
+                             &this->_threads_per_atom, &_tablength);
     } else if (_tabstyle == BITMAP) {
-      this->k_pair_bitmap_fast.set_size(GX,BX);
-      this->k_pair_bitmap_fast.run(&this->atom->x, &tabindex, &nshiftbits,
-                                   &nmask, &coeff2, &coeff3, &coeff4, &cutsq,
-                                   &sp_lj, &this->nbor->dev_nbor,
-                                   &this->_nbor_data->begin(), &this->ans->force,
-                                   &this->ans->engv, &eflag, &vflag,
-                                   &ainum, &nbor_pitch,
-                                   &this->_threads_per_atom, &_tablength);
+      k_pair_bitmap_sel->set_size(GX,BX);
+      k_pair_bitmap_sel->run(&this->atom->x, &tabindex, &nshiftbits,
+                             &nmask, &coeff2, &coeff3, &coeff4, &cutsq,
+                             &sp_lj, &this->nbor->dev_nbor,
+                             &this->_nbor_data->begin(), &this->ans->force,
+                             &this->ans->engv, &eflag, &vflag,
+                             &ainum, &nbor_pitch,
+                             &this->_threads_per_atom, &_tablength);
     }
   } else {
     if (_tabstyle == LOOKUP) {
@@ -334,6 +356,7 @@ void TableT::loop(const bool _eflag, const bool _vflag) {
     }
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Table<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_table.cu b/lib/gpu/lal_table.cu
index 0cf0de2af0..eb29218712 100644
--- a/lib/gpu/lal_table.cu
+++ b/lib/gpu/lal_table.cu
@@ -58,24 +58,27 @@ __kernel void k_table(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -112,13 +115,13 @@ __kernel void k_table(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -129,9 +132,9 @@ __kernel void k_table(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_fast(const __global numtyp4 *restrict x_,
@@ -153,18 +156,22 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -173,7 +180,6 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -211,13 +217,13 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -228,9 +234,9 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 /// ---------------- LINEAR -------------------------------------------------
@@ -254,24 +260,27 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -312,13 +321,13 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -329,9 +338,9 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
@@ -353,18 +362,22 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -373,7 +386,6 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -415,13 +427,13 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -432,9 +444,9 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 /// ---------------- SPLINE -------------------------------------------------
@@ -458,24 +470,27 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -520,7 +535,7 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1) {
             e = a * coeff3[idx].y + b * coeff3[idx+1].y +
@@ -529,7 +544,7 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -540,9 +555,9 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_spline_fast(const __global numtyp4 *x_,
@@ -564,19 +579,22 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   __syncthreads();
 
   int tlm1 = tablength - 1;
@@ -584,7 +602,6 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -630,7 +647,7 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1) {
             e = a * coeff3[idx].y + b * coeff3[idx+1].y +
@@ -639,7 +656,7 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -650,9 +667,9 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 /// ---------------- BITMAP -------------------------------------------------
@@ -678,24 +695,27 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -739,13 +759,13 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable <= tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -756,9 +776,9 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
@@ -782,18 +802,22 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -802,7 +826,6 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -847,13 +870,13 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable <= tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -864,7 +887,7 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
diff --git a/lib/gpu/lal_table.h b/lib/gpu/lal_table.h
index 38ae012bee..b67a369dad 100644
--- a/lib/gpu/lal_table.h
+++ b/lib/gpu/lal_table.h
@@ -56,9 +56,10 @@ class Table : public BaseAtomic<numtyp, acctyp> {
   double host_memory_usage() const;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Kernel k_pair_linear, k_pair_linear_fast;
-  UCL_Kernel k_pair_spline, k_pair_spline_fast;
-  UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast;
+  UCL_Kernel k_pair_linear, k_pair_linear_fast, k_pair_linear_noev;
+  UCL_Kernel k_pair_spline, k_pair_spline_fast, k_pair_spline_noev;
+  UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast, k_pair_bitmap_noev;
+  UCL_Kernel *k_pair_linear_sel, *k_pair_spline_sel, *k_pair_bitmap_sel;
 
   // --------------------------- TYPE DATA --------------------------
 
@@ -90,7 +91,7 @@ class Table : public BaseAtomic<numtyp, acctyp> {
  private:
   bool _allocated, _compiled_styles;
 
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_table_ext.cpp b/lib/gpu/lal_table_ext.cpp
index f067881b88..6237c4d7cd 100644
--- a/lib/gpu/lal_table_ext.cpp
+++ b/lib/gpu/lal_table_ext.cpp
@@ -55,7 +55,7 @@ int table_gpu_init(const int ntypes, double **cutsq, double ***table_coeffs,
   int init_ok=0;
   if (world_me==0)
     init_ok=TBMF.init(ntypes, cutsq, table_coeffs, table_data,
-                      special_lj, inum, nall, 300, maxspecial, cell_size,
+                      special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen, tabstyle, ntables, tablength);
 
   TBMF.device->world_barrier();
@@ -73,7 +73,7 @@ int table_gpu_init(const int ntypes, double **cutsq, double ***table_coeffs,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=TBMF.init(ntypes, cutsq, table_coeffs, table_data,
-                      special_lj, inum, nall, 300, maxspecial, cell_size,
+                      special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen, tabstyle, ntables, tablength);
 
     TBMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp
index 63691a2047..e0e87d9148 100644
--- a/lib/gpu/lal_tersoff.cpp
+++ b/lib/gpu/lal_tersoff.cpp
@@ -39,7 +39,7 @@ TersoffT::~Tersoff() {
 
 template <class numtyp, class acctyp>
 int TersoffT::bytes_per_atom(const int max_nbors) const {
-  return this->bytes_per_atom_atomic(max_nbors);
+  return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4;
 }
 
 template <class numtyp, class acctyp>
@@ -52,34 +52,82 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
                    const double* c, const double* d, const double* h, const double* gamma,
                    const double* beta, const double* powern, const double* host_cutsq)
 {
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=0;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (oldparam!=ijkparam) {
+          oldparam=ijkparam;
+          onetype=ntypes*ii+jj;
+          onetype3=ijkparam;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  if (onetype>=0) spq=powermint[onetype3];
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,tersoff,"k_tersoff_repulsive",
                            "k_tersoff_three_center", "k_tersoff_three_end",
-                           "k_tersoff_short_nbor");
+                           "k_tersoff_short_nbor",onetype,onetype3,spq,1);
   if (success!=0)
     return success;
 
   int ef_nall=nall;
   if (ef_nall==0)
     ef_nall=2000;
-  _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE);
+  if (this->nbor->max_nbors()) {
+    _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                  UCL_READ_WRITE);
+    _zetaij_eng.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                      UCL_READ_WRITE);
+  }
 
   k_zeta.set_function(*(this->pair_program),"k_tersoff_zeta");
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_zeta");
+  #else
+  k_zeta_selt = &k_zeta;
+  #endif
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
-
+  _ntypes=ntypes;
   _nparams = nparams;
   _nelements = nelements;
 
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
+                               UCL_READ_WRITE);
+  host_write.zero();
+  cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
+          host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
+      }
+    }
+  }
+  ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
+
+  // --------------------------------------------------------------------
   UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
                            UCL_WRITE_ONLY);
 
@@ -90,32 +138,29 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
     dview[i].w=(numtyp)0;
   }
 
+  // pack coefficients into arrays
   // pack coefficients into arrays
   ts1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(lam1[i]);
-    dview[i].y=static_cast<numtyp>(lam2[i]);
-    dview[i].z=static_cast<numtyp>(lam3[i]);
-    dview[i].w=static_cast<numtyp>(powermint[i]);
+    dview[i].x=static_cast<numtyp>(lam3[i]);
+    dview[i].y=static_cast<numtyp>(powermint[i]);
+    dview[i].z=static_cast<numtyp>(bigr[i]);
+    dview[i].w=static_cast<numtyp>(bigd[i]);
   }
 
   ucl_copy(ts1,dview,false);
-  ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
-  ts1_tex.bind_float(ts1,4);
 
   ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
     dview[i].x=static_cast<numtyp>(biga[i]);
-    dview[i].y=static_cast<numtyp>(bigb[i]);
+    dview[i].y=static_cast<numtyp>(lam1[i]);
     dview[i].z=static_cast<numtyp>(bigr[i]);
     dview[i].w=static_cast<numtyp>(bigd[i]);
   }
 
   ucl_copy(ts2,dview,false);
-  ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
-  ts2_tex.bind_float(ts2,4);
 
   ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -127,46 +172,28 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
   }
 
   ucl_copy(ts3,dview,false);
-  ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
-  ts3_tex.bind_float(ts3,4);
 
   ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(c[i]);
-    dview[i].y=static_cast<numtyp>(d[i]);
+    dview[i].x=static_cast<numtyp>(c[i]*c[i]);
+    dview[i].y=static_cast<numtyp>(d[i]*d[i]);
     dview[i].z=static_cast<numtyp>(h[i]);
     dview[i].w=static_cast<numtyp>(gamma[i]);
   }
 
   ucl_copy(ts4,dview,false);
-  ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
-  ts4_tex.bind_float(ts4,4);
 
   ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
     dview[i].x=static_cast<numtyp>(beta[i]);
     dview[i].y=static_cast<numtyp>(powern[i]);
-    dview[i].z=(numtyp)0;
-    dview[i].w=(numtyp)0;
+    dview[i].z=static_cast<numtyp>(lam2[i]);
+    dview[i].w=static_cast<numtyp>(bigb[i]);
   }
 
   ucl_copy(ts5,dview,false);
-  ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
-  ts5_tex.bind_float(ts5,4);
-
-  UCL_H_Vec<numtyp> cutsq_view(nparams,*(this->ucl_device),
-                               UCL_WRITE_ONLY);
-  double cutsqmax = 0.0;
-  for (int i=0; i<nparams; i++) {
-    cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
-    if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i];
-  }
-  cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-  ucl_copy(cutsq,cutsq_view,false);
-
-  _cutshortsq = static_cast<numtyp>(cutsqmax);
 
   UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
                            *(this->ucl_device), UCL_WRITE_ONLY);
@@ -183,17 +210,17 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
 
   ucl_copy(elem2param,dview_elem2param,false);
 
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+  UCL_H_Vec<int> dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
   for (int i = 0; i < ntypes; i++)
     dview_map[i] = host_map[i];
 
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+  map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
   ucl_copy(map,dview_map,false);
 
   _allocated=true;
   this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
-    ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
+    ts4.row_bytes()+ts5.row_bytes()+map.row_bytes()+
+    elem2param.row_bytes()+_zetaij.row_bytes()+_zetaij_eng.row_bytes();
   return 0;
 }
 
@@ -208,12 +235,16 @@ void TersoffT::clear() {
   ts3.clear();
   ts4.clear();
   ts5.clear();
-  cutsq.clear();
+  cutsq_pair.clear();
   map.clear();
   elem2param.clear();
   _zetaij.clear();
+  _zetaij_eng.clear();
 
   k_zeta.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -229,75 +260,60 @@ double TersoffT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
-  // build the short neighbor list
-  int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
+int TersoffT::loop(const int eflag, const int vflag, const int evatom,
+                   bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // re-allocate zetaij if necessary
   int nall = this->_nall;
-  if (nall*this->_max_nbors > _zetaij.cols()) {
+  if (nall*this->nbor->max_nbors() > _zetaij.cols()) {
     int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    _zetaij.resize(this->_max_nbors*_nmax);
+    _zetaij.clear();
+    _zetaij_eng.clear();
+    success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax,
+                                        *(this->ucl_device),
+                                        UCL_READ_WRITE) == UCL_SUCCESS);
+    success = success && (_zetaij_eng.alloc(this->nbor->max_nbors()*_nmax,
+                                            *(this->ucl_device),
+                                            UCL_READ_WRITE) == UCL_SUCCESS);
+    if (!success) return 0;
   }
 
-  nbor_pitch=this->nbor->nbor_pitch();
+  // build the short neighbor list
+  int ainum=this->_ainum;
+  this->time_pair.start();
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
+
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_zeta_selt = &k_zeta;
+  else k_zeta_selt = &k_zeta_noev;
+  #endif
+
   GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
                                (BX/(JTHREADS*KTHREADS))));
-
-  this->k_zeta.set_size(GX,BX);
-  this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq,
+  k_zeta_selt->set_size(GX,BX);
+  k_zeta_selt->run(&this->atom->x, &ts1, &ts3, &ts4, &ts5,
                    &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
+                   &_zetaij_eng, &this->nbor->dev_nbor, &eflag, &this->_ainum,
+                   &nbor_pitch, &this->_threads_per_atom);
 
   ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-
-  this->time_pair.start();
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
-                   &this->_threads_per_atom);
-
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
-                           &nbor_pitch, &this->_threads_per_atom, &evatom);
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &ts1, &ts4, &map,
+                           &elem2param, &_nelements, &_nparams, &_zetaij,
+                           &_zetaij_eng, &this->nbor->dev_nbor,
+                           &this->ans->force, &this->ans->engv, &eflag,
+                           &vflag, &ainum, &nbor_pitch,
+                           &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
   #ifdef THREE_CONCURRENT
@@ -307,24 +323,34 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                          &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts4, &map, &elem2param,
+                          &_nelements, &_nparams, &_zetaij, &_zetaij_eng,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
 
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                          &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &ts1, &ts4, &map, &elem2param,
+                          &_nelements, &_nparams, &_zetaij, &_zetaij_eng,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &ts2, &map, &elem2param, &_nelements,
+                   &_nparams, &this->nbor->dev_nbor, &this->ans->force,
+                   &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
+                   &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class Tersoff<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu
index b08fddfd6e..03ce68be77 100644
--- a/lib/gpu/lal_tersoff.cu
+++ b/lib/gpu/lal_tersoff.cu
@@ -18,99 +18,28 @@
 
 #ifndef _DOUBLE_DOUBLE
 _texture( pos_tex,float4);
-_texture( ts1_tex,float4);
-_texture( ts2_tex,float4);
-_texture( ts3_tex,float4);
-_texture( ts4_tex,float4);
-_texture( ts5_tex,float4);
 #else
 _texture_2d( pos_tex,int4);
-_texture( ts1_tex,int4);
-_texture( ts2_tex,int4);
-_texture( ts3_tex,int4);
-_texture( ts4_tex,int4);
-_texture( ts5_tex,int4);
 #endif
 
 #else
 #define pos_tex x_
-#define ts1_tex ts1
-#define ts2_tex ts2
-#define ts3_tex ts3
-#define ts4_tex ts4
-#define ts5_tex ts5
 #endif
 
 //#define THREE_CONCURRENT
 
 #define TWOTHIRD (numtyp)0.66666666666666666667
 
-#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom,    \
-                 i, nbor_j, offset_j, idx)                                  \
-  if (nbor_mem==packed_mem) {                                               \
-    int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;                       \
-    idx = jj*n_stride + i*t_per_atom + offset_j;                            \
-  } else {                                                                  \
-    idx = nbor_j;                                                           \
-  }
+#if (SHUFFLE_AVAIL == 0)
 
-#if (ARCH < 300)
-
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
-    acctyp4 old=ans[ii];                                                    \
-    old.x+=f.x;                                                             \
-    old.y+=f.y;                                                             \
-    old.z+=f.z;                                                             \
-    ans[ii]=old;                                                            \
-  }
+#define local_allocate_acc_zeta()                                           \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define acc_zeta(z, tid, t_per_atom, offset)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=z;                                                         \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         red_acc[tid] += red_acc[tid+s];                                     \
       }                                                                     \
@@ -118,36 +47,168 @@ _texture( ts5_tex,int4);
     z=red_acc[tid];                                                         \
   }
 
-#else
-
 #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define local_allocate_acc_zeta()
+
+#define acc_zeta(z, tid, t_per_atom, offset)                                \
+  if (t_per_atom>1) {                                                       \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      z += shfl_down(z, s, t_per_atom);                                     \
+    }                                                                       \
+  }
+
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -155,63 +216,68 @@ _texture( ts5_tex,int4);
     ans[ii]=old;                                                            \
   }
 
-#define acc_zeta(z, tid, t_per_atom, offset)                                \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      z += shfl_xor(z, s, t_per_atom);                                      \
-    }                                                                       \
-  }
+#endif
+#endif
 
+#ifdef LAL_SIMD_IP_SYNC
+#define t_per_atom t_per_atom_in
+#else
+#define t_per_atom 1
 #endif
 
 __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
-                                   const __global int * dev_nbor,
+                                   const __global numtyp *restrict cutsq_pair,
+                                   const int ntypes, __global int * dev_nbor,
                                    const __global int * dev_packed,
-                                   __global int * dev_short_nbor,
-                                   const numtyp _cutshortsq,
                                    const int inum, const int nbor_pitch,
-                                   const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+                                   const int t_per_atom_in) {
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp cutsq=cutsq_pair[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp cutsq=cutsq_pair[mtype];
+      #endif
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -224,74 +290,84 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
 
 __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict ts1_in,
-                             const __global numtyp4 *restrict ts2_in,
                              const __global numtyp4 *restrict ts3_in,
                              const __global numtyp4 *restrict ts4_in,
                              const __global numtyp4 *restrict ts5_in,
-                             const __global numtyp *restrict cutsq,
                              const __global int *restrict map,
                              const __global int *restrict elem2param,
                              const int nelements, const int nparams,
-                             __global acctyp4 * zetaij,
+                             __global acctyp2 * zetaij,
+                             __global acctyp * zetaij_eng,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
-                             const __global int * dev_short_nbor,
                              const int eflag, const int inum,
-                             const int nbor_pitch, const int t_per_atom) {
-  __local int tpa_sq,n_stride;
-  tpa_sq = fast_mul(t_per_atom,t_per_atom);
+                             const int nbor_pitch, const int t_per_atom_in) {
+  const int tpa_sq = fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset,n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_acc_zeta();
+
+  #ifndef ONETYPE
   // must be increased if there will be more than 3 elements in the future.
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts3[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   __local numtyp4 ts5[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts3[tid]=ts3_in[tid];
     ts4[tid]=ts4_in[tid];
     ts5[tid]=ts5_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp ijkparam_lam3 = ts1_in[ONETYPE3].x;
+  const int ijkparam_powermint = SPQ; // ts1_in[ONETYPE3].y;
+  const numtyp ijkparam_bigr = ts1_in[ONETYPE3].z;
+  const numtyp ijkparam_bigd = ts1_in[ONETYPE3].w;
+  const numtyp ijkparam_c = ts4_in[ONETYPE3].x;
+  const numtyp ijkparam_d = ts4_in[ONETYPE3].y;
+  const numtyp ijkparam_h =  ts4_in[ONETYPE3].z;
+  const numtyp ijkparam_gamma =  ts4_in[ONETYPE3].w;
+  const numtyp ijparam_c1 = ts3_in[ONETYPE3].x;
+  const numtyp ijparam_c2 = ts3_in[ONETYPE3].y;
+  const numtyp ijparam_c3 = ts3_in[ONETYPE3].z;
+  const numtyp ijparam_c4 = ts3_in[ONETYPE3].w;
+  const numtyp ijparam_beta = ts5_in[ONETYPE3].x;
+  const numtyp ijparam_powern = ts5_in[ONETYPE3].y;
+  const numtyp ijparam_lam2 = ts5_in[ONETYPE3].z;
+  const numtyp ijparam_bigb = ts5_in[ONETYPE3].w;
+  #endif
 
   acctyp z = (acctyp)0;
 
-  __syncthreads();
-
   if (ii<inum) {
     int nbor_j, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
       int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #endif
 
       // Compute rij
       numtyp4 delr1, delr2;
@@ -299,151 +375,143 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_,
       delr1.y = jx.y-ix.y;
       delr1.z = jx.z-ix.z;
       numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z;
+      const numtyp r1 = ucl_sqrt(rsq1);
 
       // compute zeta_ij
       z = (acctyp)0;
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k < k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k < nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == j) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex); //x_[k];
         int ktype=kx.w;
+        #ifndef ONETYPE
         ktype=map[ktype];
-        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
-
+        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+
+                                ktype];
+        #endif
         // Compute rik
         delr2.x = kx.x-ix.x;
         delr2.y = kx.y-ix.y;
         delr2.z = kx.z-ix.z;
         numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
 
-        if (rsq2 > cutsq[ijkparam]) continue;
-
-        numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
-        numtyp ijkparam_lam3 = ts1_ijkparam.z;
-        numtyp ijkparam_powermint = ts1_ijkparam.w;
-        numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
-        numtyp ijkparam_bigr = ts2_ijkparam.z;
-        numtyp ijkparam_bigd = ts2_ijkparam.w;
-        numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
-        numtyp ijkparam_c = ts4_ijkparam.x;
-        numtyp ijkparam_d = ts4_ijkparam.y;
-        numtyp ijkparam_h = ts4_ijkparam.z;
-        numtyp ijkparam_gamma = ts4_ijkparam.w;
-        z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr, ijkparam_bigd,
-                  ijkparam_c, ijkparam_d, ijkparam_h, ijkparam_gamma,
-                  rsq1, rsq2, delr1, delr2);
+        #ifndef ONETYPE
+        const numtyp4 ts1_ijkparam = ts1[ijkparam];
+        const numtyp ijkparam_lam3 = ts1_ijkparam.x;
+        const int ijkparam_powermint = ts1_ijkparam.y;
+        const numtyp ijkparam_bigr = ts1_ijkparam.z;
+        const numtyp ijkparam_bigd = ts1_ijkparam.w;
+        const numtyp4 ts4_ijkparam = ts4[ijkparam];
+        const numtyp ijkparam_c = ts4_ijkparam.x;
+        const numtyp ijkparam_d = ts4_ijkparam.y;
+        const numtyp ijkparam_h = ts4_ijkparam.z;
+        const numtyp ijkparam_gamma = ts4_ijkparam.w;
+        #endif
+        z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr,
+                  ijkparam_bigd, ijkparam_c, ijkparam_d, ijkparam_h,
+                  ijkparam_gamma, r1, rsq2, delr1, delr2);
       }
 
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
       acc_zeta(z, tid, t_per_atom, offset_k);
 
-      numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
-      numtyp ijparam_lam2 = ts1_ijparam.y;
-      numtyp4 ts2_ijparam = ts2[ijparam]; //fetch4(ts2_ijparam,ijparam,ts2_tex);
-      numtyp ijparam_bigb = ts2_ijparam.y;
-      numtyp ijparam_bigr = ts2_ijparam.z;
-      numtyp ijparam_bigd = ts2_ijparam.w;
-      numtyp4 ts3_ijparam = ts3[ijparam]; //fetch4(ts3_ijparam,ijparam,ts3_tex);
-      numtyp ijparam_c1 = ts3_ijparam.x;
-      numtyp ijparam_c2 = ts3_ijparam.y;
-      numtyp ijparam_c3 = ts3_ijparam.z;
-      numtyp ijparam_c4 = ts3_ijparam.w;
-      numtyp4 ts5_ijparam = ts5[ijparam]; //fetch4(ts5_ijparam,ijparam,ts5_tex);
-      numtyp ijparam_beta = ts5_ijparam.x;
-      numtyp ijparam_powern = ts5_ijparam.y;
+      #ifndef ONETYPE
+      const numtyp ijparam_bigr = ts1[ijparam].z;
+      const numtyp ijparam_bigd = ts1[ijparam].w;
+      const numtyp4 ts3_ijparam = ts3[ijparam];
+      const numtyp ijparam_c1 = ts3_ijparam.x;
+      const numtyp ijparam_c2 = ts3_ijparam.y;
+      const numtyp ijparam_c3 = ts3_ijparam.z;
+      const numtyp ijparam_c4 = ts3_ijparam.w;
+      const numtyp4 ts5_ijparam = ts5[ijparam];
+      const numtyp ijparam_beta = ts5_ijparam.x;
+      const numtyp ijparam_powern = ts5_ijparam.y;
+      const numtyp ijparam_lam2 = ts5_ijparam.z;
+      const numtyp ijparam_bigb = ts5_ijparam.w;
+      #else
+      const numtyp ijparam_bigr = ijkparam_bigr;
+      const numtyp ijparam_bigd = ijkparam_bigd;
+      #endif
 
       if (offset_k == 0) {
         numtyp fpfeng[4];
         force_zeta(ijparam_bigb, ijparam_bigr, ijparam_bigd, ijparam_lam2,
-                   ijparam_beta, ijparam_powern, ijparam_c1, ijparam_c2, ijparam_c3,
-                   ijparam_c4, rsq1, z, eflag, fpfeng);
-        acctyp4 zij;
+                   ijparam_beta, ijparam_powern, ijparam_c1, ijparam_c2,
+                   ijparam_c3, ijparam_c4, r1, z, eflag, fpfeng);
+        acctyp2 zij;
         zij.x = fpfeng[0];
         zij.y = fpfeng[1];
-        zij.z = fpfeng[2];
-        zij.w = z;
-        zetaij[idx] = zij;
+        zetaij[nbor_j-2*nbor_pitch] = zij;
+        if (EVFLAG && eflag) zetaij_eng[nbor_j-2*nbor_pitch] = fpfeng[2];
       }
-
     } // for nbor
   } // if ii
 }
 
 __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
-                                  const __global numtyp4 *restrict ts1_in,
                                   const __global numtyp4 *restrict ts2_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum, const int nbor_pitch,
-                                  const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
+                                  const int t_per_atom_in,
+                                  const int ev_stride) {
+  int tid, ii, offset, n_stride;
   atom_info(t_per_atom,ii,tid,offset);
 
-  __local numtyp4 ts1[SHARED_SIZE];
+  local_allocate_store_pair();
+
+  #ifndef ONETYPE
   __local numtyp4 ts2[SHARED_SIZE];
   if (tid<nparams) {
-    ts1[tid]=ts1_in[tid];
     ts2[tid]=ts2_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp ijparam_biga = ts2_in[ONETYPE3].x;
+  const numtyp ijparam_lam1 = ts2_in[ONETYPE3].y;
+  const numtyp ijparam_bigr = ts2_in[ONETYPE3].z;
+  const numtyp ijparam_bigd = ts2_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
       int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #endif
 
       // Compute r12
 
@@ -452,14 +520,15 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq >= cutsq[ijparam]) continue;
+      #ifndef ONETYPE
+      numtyp4 ts2_ijparam = ts2[ijparam];
+      const numtyp ijparam_biga = ts2_ijparam.x;
+      const numtyp ijparam_lam1 = ts2_ijparam.y;
+      const numtyp ijparam_bigr = ts2_ijparam.z;
+      const numtyp ijparam_bigd = ts2_ijparam.w;
+      #endif
 
       numtyp feng[2];
-      numtyp ijparam_lam1 = ts1[ijparam].x;
-      numtyp4 ts2_ijparam = ts2[ijparam];
-      numtyp ijparam_biga = ts2_ijparam.x;
-      numtyp ijparam_bigr = ts2_ijparam.z;
-      numtyp ijparam_bigd = ts2_ijparam.w;
 
       repulsive(ijparam_bigr, ijparam_bigd, ijparam_lam1, ijparam_biga,
                 rsq, eflag, feng);
@@ -469,9 +538,9 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
       f.y+=dely*force;
       f.z+=delz*force;
 
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=feng[1];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         virial[0] += delx*delx*force;
         virial[1] += dely*dely*force;
         virial[2] += delz*delz*force;
@@ -480,86 +549,85 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
         virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
                                      const __global numtyp4 *restrict ts1_in,
-                                     const __global numtyp4 *restrict ts2_in,
                                      const __global numtyp4 *restrict ts4_in,
-                                     const __global numtyp *restrict cutsq,
                                      const __global int *restrict map,
                                      const __global int *restrict elem2param,
                                      const int nelements, const int nparams,
-                                     const __global acctyp4 *restrict zetaij,
+                                     const __global acctyp2 *restrict zetaij,
+                                     const __global acctyp *restrict zetaij_e,
                                      const __global int * dev_nbor,
-                                     const __global int * dev_packed,
-                                     const __global int * dev_short_nbor,
                                      __global acctyp4 *restrict ans,
                                      __global acctyp *restrict engv,
                                      const int eflag, const int vflag,
                                      const int inum,  const int nbor_pitch,
-                                     const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
+                                     const int t_per_atom_in,
+                                      const int evatom) {
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
 
+  local_allocate_store_three();
+
+  #ifndef ONETYPE
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts4[tid]=ts4_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lam3 = ts1_in[ONETYPE3].x;
+  const int powermint = SPQ; // ts1_in[ONETYPE3].y;
+  const numtyp bigr = ts1_in[ONETYPE3].z;
+  const numtyp bigd = ts1_in[ONETYPE3].w;
+  const numtyp c = ts4_in[ONETYPE3].x;
+  const numtyp d = ts4_in[ONETYPE3].y;
+  const numtyp h = ts4_in[ONETYPE3].z;
+  const numtyp gamma = ts4_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-  __syncthreads();
-
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #endif
 
       // Compute r12
       numtyp delr1[3];
@@ -567,26 +635,22 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
       delr1[1] = jx.y-ix.y;
       delr1[2] = jx.z-ix.z;
       numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-      if (rsq1 >= cutsq[ijparam]) continue;
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
+      acctyp2 zeta_ij = zetaij[nbor_j-2*nbor_pitch];
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
-        energy+=zeta_ij.z*tpainv;
+      if (EVFLAG && eflag) {
+        energy+=zetaij_e[nbor_j-2*nbor_pitch]*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += delr1[0]*delr1[0]*mforce;
         virial[1] += delr1[1]*delr1[1]*mforce;
@@ -597,48 +661,45 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
       }
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (j == k) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
+        #ifndef ONETYPE
         int ktype=kx.w;
         ktype=map[ktype];
-        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
+        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+
+                                ktype];
+        #endif
 
         numtyp delr2[3];
         delr2[0] = kx.x-ix.x;
         delr2[1] = kx.y-ix.y;
         delr2[2] = kx.z-ix.z;
-        numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        numtyp rsq2 = delr2[0]*delr2[0]+delr2[1]*delr2[1]+delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[ijkparam]) continue;
+        #ifndef ONETYPE
+        const numtyp4 ts1_ijkparam = ts1[ijkparam];
+        const numtyp lam3 = ts1_ijkparam.x;
+        const int powermint = ts1_ijkparam.y;
+        const numtyp bigr = ts1_ijkparam.z;
+        const numtyp bigd = ts1_ijkparam.w;
+        const numtyp4 ts4_ijkparam = ts4[ijkparam];
+        const numtyp c = ts4_ijkparam.x;
+        const numtyp d = ts4_ijkparam.y;
+        const numtyp h = ts4_ijkparam.z;
+        const numtyp gamma = ts4_ijkparam.w;
+        #endif
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
         numtyp fi[3], fj[3], fk[3];
-        numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
-        lam3 = ts1_ijkparam.z;
-        powermint = ts1_ijkparam.w;
-        numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
-        bigr = ts2_ijkparam.z;
-        bigd = ts2_ijkparam.w;
-        numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
-        c = ts4_ijkparam.x;
-        d = ts4_ijkparam.y;
-        h = ts4_ijkparam.z;
-        gamma = ts4_ijkparam.w;
-        if (vflag>0)
-          attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
-                     prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
+        if (EVFLAG && vflag)
+          attractive(bigr, bigd, powermint, lam3, c, d, h, gamma, prefactor,
+                     r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
         else
           attractive_fi(bigr, bigd, powermint, lam3, c, d, h, gamma,
                         prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi);
@@ -646,7 +707,7 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           acctyp v[6];
           numtyp pre = (numtyp)2.0;
           if (evatom==1) pre = TWOTHIRD;
@@ -662,87 +723,90 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
         }
       } // nbor_k
     } // for nbor_j
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
-                     offset,eflag,vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,
+                offset,eflag,vflag,ans,engv);
 }
 
 __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts1_in,
-                                  const __global numtyp4 *restrict ts2_in,
                                   const __global numtyp4 *restrict ts4_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
-                                  const __global acctyp4 *restrict zetaij,
+                                  const __global acctyp2 *restrict zetaij,
+                                  const __global acctyp *restrict zetaij_e,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
                                   const __global int * dev_ilist,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum,  const int nbor_pitch,
-                                  const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
+                                  const int t_per_atom_in,
+                                  const int gpu_nbor) {
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
+  #ifndef ONETYPE
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts4[tid]=ts4_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lam3 = ts1_in[ONETYPE3].x;
+  const int powermint = SPQ; //ts1_in[ONETYPE3].y;
+  const numtyp bigr = ts1_in[ONETYPE3].z;
+  const numtyp bigd = ts1_in[ONETYPE3].w;
+  const numtyp c = ts4_in[ONETYPE3].x;
+  const numtyp d = ts4_in[ONETYPE3].y;
+  const numtyp h = ts4_in[ONETYPE3].z;
+  const numtyp gamma = ts4_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
-
-  __syncthreads();
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
+      #endif
 
       // Compute r12
       numtyp delr1[3];
@@ -756,62 +820,52 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
-
       // look up for zeta_ji: find i in the j's neighbor list
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      // Due to conditional, only works on hardware w/out IP divergence in subg
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
+      acctyp2 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
-        energy+=zeta_ji.z*tpainv;
+      if (EVFLAG && eflag) {
+        energy+=zetaij_e[ijnum-2*nbor_pitch]*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -823,62 +877,62 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
+        #ifndef ONETYPE
         int ktype=kx.w;
         ktype=map[ktype];
-        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
+        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+
+                                ktype];
+        #endif
 
         numtyp delr2[3];
         delr2[0] = kx.x-jx.x;
         delr2[1] = kx.y-jx.y;
         delr2[2] = kx.z-jx.z;
-        numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        numtyp rsq2 = delr2[0]*delr2[0]+delr2[1]*delr2[1]+delr2[2]*delr2[2];
 
+        #ifndef ONETYPE
+        numtyp4 ts1_param = ts1[jikparam];
+        numtyp lam3 = ts1_param.x;
+        int powermint = ts1_param.y;
+        numtyp bigr = ts1_param.z;
+        numtyp bigd = ts1_param.w;
+        numtyp4 ts4_param = ts4[jikparam];
+        numtyp c = ts4_param.x;
+        numtyp d = ts4_param.y;
+        numtyp h = ts4_param.z;
+        numtyp gamma = ts4_param.w;
+        #endif
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
-        numtyp4 ts1_param, ts2_param, ts4_param;
         numtyp fi[3];
 
-        ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
-        ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
-        c = ts4_param.x;
-        d = ts4_param.y;
-        h = ts4_param.z;
-        gamma = ts4_param.w;
         attractive_fj(bigr, bigd, powermint, lam3, c, d, h, gamma,
                       prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi);
         f.x += fi[0];
         f.y += fi[1];
         f.z += fi[2];
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
-        numtyp prefactor_jk = zeta_jk.y;
-        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
-        ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
-        ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
+        numtyp prefactor_jk = zetaij[nbor_k-2*nbor_pitch].y;
+        #ifndef ONETYPE
+        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+
+                                itype];
+        ts1_param = ts1[jkiparam];
+        lam3 = ts1_param.x;
+        powermint = ts1_param.y;
+        bigr = ts1_param.z;
+        bigd = ts1_param.w;
+        ts4_param = ts4[jkiparam];
         c = ts4_param.x;
         d = ts4_param.y;
         h = ts4_param.z;
         gamma = ts4_param.w;
+        #endif
         attractive_fk(bigr, bigd, powermint, lam3, c, d, h, gamma,
                       prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi);
         f.x += fi[0];
@@ -886,92 +940,94 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
         f.z += fi[2];
       } // for nbor_k
     } // for nbor_j
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
-                                        const __global numtyp4 *restrict ts1_in,
-                                        const __global numtyp4 *restrict ts2_in,
-                                        const __global numtyp4 *restrict ts4_in,
-                                        const __global numtyp *restrict cutsq,
-                                        const __global int *restrict map,
-                                        const __global int *restrict elem2param,
-                                        const int nelements, const int nparams,
-                                        const __global acctyp4 *restrict zetaij,
-                                        const __global int * dev_nbor,
-                                        const __global int * dev_packed,
-                                        const __global int * dev_ilist,
-                                        const __global int * dev_short_nbor,
-                                        __global acctyp4 *restrict ans,
-                                        __global acctyp *restrict engv,
-                                        const int eflag, const int vflag,
-                                        const int inum,  const int nbor_pitch,
-                                        const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
+                                    const __global numtyp4 *restrict ts1_in,
+                                    const __global numtyp4 *restrict ts4_in,
+                                    const __global int *restrict map,
+                                    const __global int *restrict elem2param,
+                                    const int nelements, const int nparams,
+                                    const __global acctyp2 *restrict zetaij,
+                                    const __global acctyp *restrict zetaij_e,
+                                    const __global int * dev_nbor,
+                                    const __global int * dev_ilist,
+                                    __global acctyp4 *restrict ans,
+                                    __global acctyp *restrict engv,
+                                    const int eflag, const int vflag,
+                                    const int inum,  const int nbor_pitch,
+                                    const int t_per_atom_in,
+                                    const int gpu_nbor) {
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
+  #ifndef ONETYPE
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts4[tid]=ts4_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lam3 = ts1_in[ONETYPE3].x;
+  const int powermint = SPQ; //ts1_in[ONETYPE3].y;
+  const numtyp bigr = ts1_in[ONETYPE3].z;
+  const numtyp bigd = ts1_in[ONETYPE3].w;
+  const numtyp c = ts4_in[ONETYPE3].x;
+  const numtyp d = ts4_in[ONETYPE3].y;
+  const numtyp h = ts4_in[ONETYPE3].z;
+  const numtyp gamma = ts4_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int red_acc[BLOCK_PAIR];
-
-  __syncthreads();
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
+      #endif
 
       // Compute r12
       numtyp delr1[3];
@@ -985,62 +1041,53 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
 
       // look up for zeta_ji
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          red_acc[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = red_acc[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      // Due to conditional, only works on hardware w/out IP divergence in subg
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
+      acctyp2 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
-        energy+=zeta_ji.z*tpainv;
+      if (EVFLAG && eflag) {
+        energy+=zetaij_e[ijnum-2*nbor_pitch]*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -1052,41 +1099,44 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
+        #ifndef ONETYPE
         int ktype=kx.w;
         ktype=map[ktype];
-        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
+        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+
+                                ktype];
+        #endif
 
         numtyp delr2[3];
         delr2[0] = kx.x-jx.x;
         delr2[1] = kx.y-jx.y;
         delr2[2] = kx.z-jx.z;
-        numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        numtyp rsq2 = delr2[0]*delr2[0]+delr2[1]*delr2[1]+delr2[2]*delr2[2];
+
+        #ifndef ONETYPE
+        numtyp4 ts1_param = ts1[jikparam];
+        numtyp lam3 = ts1_param.x;
+        int powermint = ts1_param.y;
+        numtyp bigr = ts1_param.z;
+        numtyp bigd = ts1_param.w;
+        numtyp4 ts4_param = ts4[jikparam];
+        numtyp c = ts4_param.x;
+        numtyp d = ts4_param.y;
+        numtyp h = ts4_param.z;
+        numtyp gamma = ts4_param.w;
+        #endif
 
-        if (rsq2 > cutsq[jikparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
-
         numtyp fi[3], fj[3], fk[3];
-        numtyp4 ts1_param, ts2_param, ts4_param;
-        ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
-        ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
-        c = ts4_param.x;
-        d = ts4_param.y;
-        h = ts4_param.z;
-        gamma = ts4_param.w;
         attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
-                   prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj, fk);
+                   prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj,
+                   fk);
         f.x += fj[0];
         f.y += fj[1];
         f.z += fj[2];
@@ -1098,26 +1148,25 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
-        numtyp prefactor_jk = zeta_jk.y;
+        numtyp prefactor_jk = zetaij[nbor_k-2*nbor_pitch].y;
 
-        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
-        ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
+        #ifndef ONETYPE
+        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+
+                                itype];
+        ts1_param = ts1[jkiparam];
+        lam3 = ts1_param.x;
+        powermint = ts1_param.y;
+        bigr = ts1_param.z;
+        bigd = ts1_param.w;
         ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
         c = ts4_param.x;
         d = ts4_param.y;
         h = ts4_param.z;
         gamma = ts4_param.w;
         attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
-                   prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj, fk);
+                   prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj,
+                   fk);
+        #endif
         f.x += fk[0];
         f.y += fk[1];
         f.z += fk[2];
@@ -1130,14 +1179,13 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
       }
     } // for nbor
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_tersoff.h b/lib/gpu/lal_tersoff.h
index 51e64c987b..8f99569162 100644
--- a/lib/gpu/lal_tersoff.h
+++ b/lib/gpu/lal_tersoff.h
@@ -59,41 +59,36 @@ class Tersoff : public BaseThree<numtyp, acctyp> {
 
   // --------------------------- TYPE DATA --------------------------
 
-  /// If atom type constants fit in shared memory, use fast kernels
-  bool shared_types;
-
   /// Number of atom types
-  int _lj_types;
+  int _ntypes;
 
-  /// ts1.x = lam1, ts1.y = lam2,  ts1.z = lam3, ts1.w = powermint
+  /// ts1.x = lam3, ts1.y = powermint,  ts1.z = c3, ts1.w = c4
   UCL_D_Vec<numtyp4> ts1;
-  /// ts2.x = biga, ts2.y = bigb,  ts2.z = bigr, ts2.w = bigd
+  /// ts2.x = biga, ts2.y = lam1,  ts2.z = bigr, ts2.w = bigd
   UCL_D_Vec<numtyp4> ts2;
   /// ts3.x = c1,   ts3.y = c2,    ts3.z = c3,   ts3.w = c4
   UCL_D_Vec<numtyp4> ts3;
-  /// ts4.x = c,    ts4.y = d,     ts4.z = h,    ts4.w = gamma
+  /// ts4.x = c*c,  ts4.y = d*d,   ts4.z = h,    ts4.w = gamma
   UCL_D_Vec<numtyp4> ts4;
-  /// ts5.x = beta, ts5.y = powern
+  /// ts5.x = beta, ts5.y = powern, ts5.z = lam2, ts5.w = bigb
   UCL_D_Vec<numtyp4> ts5;
 
-  UCL_D_Vec<numtyp> cutsq;
+  UCL_D_Vec<numtyp> cutsq_pair;
 
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
   int _nparams,_nelements;
 
   /// Per-atom arrays:
-  /// zetaij.x = force, zetaij.y = prefactor, zetaij.z = evdwl,
-  /// zetaij.w = zetaij
-  UCL_D_Vec<acctyp4>   _zetaij;
+  /// zetaij.x = force, zetaij.y = prefactor
+  UCL_D_Vec<acctyp2>   _zetaij;
+  UCL_D_Vec<acctyp> _zetaij_eng;
 
-  UCL_Kernel k_zeta;
-  UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex;
-  numtyp _cutshortsq;
+  UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 };
 
 }
diff --git a/lib/gpu/lal_tersoff_ext.cpp b/lib/gpu/lal_tersoff_ext.cpp
index 749842864f..ac700d014a 100644
--- a/lib/gpu/lal_tersoff_ext.cpp
+++ b/lib/gpu/lal_tersoff_ext.cpp
@@ -63,7 +63,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+    init_ok=TSMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
                       ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                       ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -84,7 +84,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+      init_ok=TSMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
                         ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                         ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -99,7 +99,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    TSMF.estimate_gpu_overhead();
+    TSMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_tersoff_extra.h b/lib/gpu/lal_tersoff_extra.h
index 7ee29751b7..da2568aa1b 100644
--- a/lib/gpu/lal_tersoff_extra.h
+++ b/lib/gpu/lal_tersoff_extra.h
@@ -55,11 +55,9 @@ ucl_inline numtyp ters_gijk(const numtyp costheta,
                             const numtyp param_h,
                             const numtyp param_gamma)
 {
-  const numtyp ters_c = param_c * param_c;
-  const numtyp ters_d = param_d * param_d;
   const numtyp hcth = param_h - costheta;
-  return param_gamma*((numtyp)1.0 + ters_c*ucl_recip(ters_d) -
-         ters_c *ucl_recip(ters_d + hcth*hcth));
+  return param_gamma*((numtyp)1.0 + param_c*ucl_recip(param_d) -
+         param_c *ucl_recip(param_d + hcth*hcth));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -68,19 +66,20 @@ ucl_inline numtyp ters_gijk_d(const numtyp costheta,
                               const numtyp param_c,
                               const numtyp param_d,
                               const numtyp param_h,
-                              const numtyp param_gamma)
+                              const numtyp param_gamma,
+                              numtyp *ans_d)
 {
-  const numtyp ters_c = param_c * param_c;
-  const numtyp ters_d = param_d * param_d;
   const numtyp hcth = param_h - costheta;
-  const numtyp numerator = (numtyp)-2.0 * ters_c * hcth;
-  const numtyp denominator = ucl_recip(ters_d + hcth*hcth);
-  return param_gamma*numerator*denominator*denominator;
+  const numtyp idhh=ucl_recip(param_d + hcth*hcth);
+  const numtyp numerator = (numtyp)-2.0 * param_c * hcth;
+  *ans_d=param_gamma*numerator*idhh*idhh;
+  return param_gamma*((numtyp)1.0+param_c*ucl_recip(param_d)-param_c*idhh);
 }
 
 /* ---------------------------------------------------------------------- */
 
-ucl_inline void costheta_d(const numtyp rij_hat[3],
+ucl_inline void costheta_d(const numtyp cos_theta,
+                           const numtyp rij_hat[3],
                            const numtyp rij,
                            const numtyp rik_hat[3],
                            const numtyp rik,
@@ -89,9 +88,6 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
                            numtyp *drk)
 {
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
-
-  numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
-
   vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
   vec3_scale(ucl_recip(rij),drj,drj);
   vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk);
@@ -107,7 +103,9 @@ ucl_inline numtyp ters_fc(const numtyp r,
                           const numtyp param_bigd)
 {
   if (r < param_bigr-param_bigd) return (numtyp)1.0;
+  #ifndef ONETYPE
   if (r > param_bigr+param_bigd) return (numtyp)0.0;
+  #endif
   return (numtyp)0.5*((numtyp)1.0 - sin(MY_PI2*(r - param_bigr)/param_bigd));
 }
 
@@ -115,24 +113,23 @@ ucl_inline numtyp ters_fc(const numtyp r,
 
 ucl_inline numtyp ters_fc_d(const numtyp r,
                             const numtyp param_bigr,
-                            const numtyp param_bigd)
+                            const numtyp param_bigd,
+                            numtyp *ans_d)
 {
-  if (r < param_bigr-param_bigd) return (numtyp)0.0;
-  if (r > param_bigr+param_bigd) return (numtyp)0.0;
-  return -(MY_PI4/param_bigd) * cos(MY_PI2*(r - param_bigr)/param_bigd);
-}
-
-/* ---------------------------------------------------------------------- */
-
-ucl_inline numtyp ters_fa(const numtyp r,
-                          const numtyp param_bigb,
-                          const numtyp param_bigr,
-                          const numtyp param_bigd,
-                          const numtyp param_lam2)
-{
-  if (r > param_bigr + param_bigd) return (numtyp)0.0;
-  return -param_bigb * ucl_exp(-param_lam2 * r) *
-    ters_fc(r,param_bigr,param_bigd);
+  if (r < param_bigr-param_bigd) {
+    *ans_d=(numtyp)0.0;
+    return (numtyp)1.0;
+  }
+  #ifndef ONETYPE
+  if (r > param_bigr+param_bigd) {
+    *ans_d=(numtyp)0.0;
+    return (numtyp)0.0;
+  }
+  #endif
+  const numtyp ibigd = ucl_recip(param_bigd);
+  const numtyp angle = MY_PI2*(r - param_bigr)*ibigd;
+  *ans_d=-(MY_PI4*ibigd) * cos(angle);
+  return (numtyp)0.5*((numtyp)1.0 - sin(angle));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -141,33 +138,17 @@ ucl_inline numtyp ters_fa_d(const numtyp r,
                             const numtyp param_bigb,
                             const numtyp param_bigr,
                             const numtyp param_bigd,
-                            const numtyp param_lam2)
+                            const numtyp param_lam2,
+                            numtyp *ans_d)
 {
+  #ifndef ONETYPE
   if (r > param_bigr + param_bigd) return (numtyp)0.0;
-  return param_bigb * ucl_exp(-param_lam2 * r) * (param_lam2 *
-    ters_fc(r,param_bigr,param_bigd) - ters_fc_d(r,param_bigr,param_bigd));
-}
-
-/* ---------------------------------------------------------------------- */
-
-ucl_inline numtyp ters_bij(const numtyp zeta,
-                           const numtyp param_beta,
-                           const numtyp param_powern,
-                           const numtyp param_c1,
-                           const numtyp param_c2,
-                           const numtyp param_c3,
-                           const numtyp param_c4)
-{
-  numtyp tmp = param_beta * zeta;
-  if (tmp > param_c1) return ucl_rsqrt(tmp);
-  if (tmp > param_c2)
-    return ((numtyp)1.0 - ucl_powr(tmp,-param_powern) /
-      ((numtyp)2.0*param_powern))*ucl_rsqrt(tmp);
-  if (tmp < param_c4) return (numtyp)1.0;
-  if (tmp < param_c3)
-    return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern);
-  return ucl_powr((numtyp)1.0 + ucl_powr(tmp,param_powern),
-    (numtyp)-1.0/((numtyp)2.0*param_powern));
+  #endif
+  numtyp dfc;
+  const numtyp fc=ters_fc_d(r,param_bigr,param_bigd,&dfc);
+  const numtyp blr = param_bigb * ucl_exp(-param_lam2 * r);
+  *ans_d = blr * (param_lam2 * fc - dfc);
+  return -blr * fc;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -178,24 +159,35 @@ ucl_inline numtyp ters_bij_d(const numtyp zeta,
                              const numtyp param_c1,
                              const numtyp param_c2,
                              const numtyp param_c3,
-                             const numtyp param_c4)
+                             const numtyp param_c4,
+                             numtyp *ans_d)
 {
-  numtyp tmp = param_beta * zeta;
-  if (tmp > param_c1)
-    return param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5);
-  if (tmp > param_c2)
-    return param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) *
-    // error in negligible 2nd term fixed 9/30/2015
-                // (1.0 - 0.5*(1.0 +  1.0/(2.0*param->powern)) *
-      ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 /((numtyp)2.0 * param_powern)) *
-       ucl_powr(tmp,-param_powern)));
-  if (tmp < param_c4) return (numtyp)0.0;
-  if (tmp < param_c3)
-    return (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0);
-
-  numtyp tmp_n = ucl_powr(tmp,param_powern);
-  return (numtyp)-0.5 * ucl_powr((numtyp)1.0+tmp_n, (numtyp) -
-    (numtyp)1.0-((numtyp)1.0 / ((numtyp)2.0 * param_powern)))*tmp_n / zeta;
+  const numtyp tmp = param_beta * zeta;
+  if (tmp > param_c1) {
+    *ans_d = param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5);
+    return ucl_rsqrt(tmp);
+  }
+  if (tmp > param_c2) {
+    const numtyp ptmp = ucl_powr(tmp,-param_powern);
+    const numtyp i2n = ucl_recip((numtyp)2.0 * param_powern);
+    *ans_d = param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) *
+                           ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 * i2n) *
+                            ptmp));
+    return ((numtyp)1.0 - ptmp * i2n)*ucl_rsqrt(tmp);
+  }
+  if (tmp < param_c4) {
+    *ans_d = (numtyp)0.0;
+    return (numtyp)1.0;
+  }
+  if (tmp < param_c3) {
+    *ans_d = (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0);
+    return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern);
+  }
+  const numtyp tmp_n = (numtyp)1.0+ucl_powr(tmp,param_powern);
+  const numtyp i2n = -ucl_recip((numtyp)2.0*param_powern);
+  *ans_d = (numtyp)-0.5*ucl_powr(tmp_n,(numtyp)-1.0+i2n)*(tmp_n-(numtyp)1.0)/
+    zeta;
+  return ucl_powr(tmp_n, i2n);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -207,7 +199,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
                                 const numtyp rik,
                                 const numtyp param_bigr,
                                 const numtyp param_bigd,
-                                const numtyp param_powermint,
+                                const int param_powermint,
                                 const numtyp param_lam3,
                                 const numtyp param_c,
                                 const numtyp param_d,
@@ -220,25 +212,23 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
   numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
 
-  fc = ters_fc(rik,param_bigr,param_bigd);
-  dfc = ters_fc_d(rik,param_bigr,param_bigd);
+  fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Ri
   // dri = -dfc*gijk*ex_delr*rik_hat;
@@ -277,7 +267,7 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
                                    const numtyp rik,
                                    const numtyp param_bigr,
                                    const numtyp param_bigd,
-                                   const numtyp param_powermint,
+                                   const int param_powermint,
                                    const numtyp param_lam3,
                                    const numtyp param_c,
                                    const numtyp param_d,
@@ -288,25 +278,23 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
   numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
 
-  fc = ters_fc(rik,param_bigr,param_bigd);
-  dfc = ters_fc_d(rik,param_bigr,param_bigd);
+  fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Ri
   // dri = -dfc*gijk*ex_delr*rik_hat;
@@ -327,7 +315,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
                                    const numtyp rik,
                                    const numtyp param_bigr,
                                    const numtyp param_bigd,
-                                   const numtyp param_powermint,
+                                   const int param_powermint,
                                    const numtyp param_lam3,
                                    const numtyp param_c,
                                    const numtyp param_d,
@@ -341,21 +329,20 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   fc = ters_fc(rik,param_bigr,param_bigd);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Rj
   // drj = fc*gijk_d*ex_delr*dcosdrj;
@@ -373,7 +360,7 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
                                    const numtyp rik,
                                    const numtyp param_bigr,
                                    const numtyp param_bigd,
-                                   const numtyp param_powermint,
+                                   const int param_powermint,
                                    const numtyp param_lam3,
                                    const numtyp param_c,
                                    const numtyp param_d,
@@ -384,25 +371,23 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
   numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
 
-  fc = ters_fc(rik,param_bigr,param_bigd);
-  dfc = ters_fc_d(rik,param_bigr,param_bigd);
+  fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Rk
   // drk = dfc*gijk*ex_delr*rik_hat;
@@ -427,18 +412,17 @@ ucl_inline void repulsive(const numtyp param_bigr,
 {
   numtyp r,tmp_fc,tmp_fc_d,tmp_exp;
   r = ucl_sqrt(rsq);
-  tmp_fc = ters_fc(r,param_bigr,param_bigd);
-  tmp_fc_d = ters_fc_d(r,param_bigr,param_bigd);
-  tmp_exp = ucl_exp(-param_lam1 * r);
+  tmp_fc = ters_fc_d(r,param_bigr,param_bigd,&tmp_fc_d);
+  tmp_exp = param_biga * ucl_exp(-param_lam1 * r);
   // fforce
-  ans[0] = -param_biga*tmp_exp*(tmp_fc_d - tmp_fc*param_lam1)*ucl_recip(r);
+  ans[0] = -tmp_exp*(tmp_fc_d - tmp_fc*param_lam1)*ucl_recip(r);
   // eng
-  if (eflag) ans[1] = tmp_fc * param_biga * tmp_exp;
+  if (EVFLAG && eflag) ans[1] = tmp_fc * tmp_exp;
 }
 
 /* ---------------------------------------------------------------------- */
 
-ucl_inline numtyp zeta(const numtyp param_powermint,
+ucl_inline numtyp zeta(const int param_powermint,
                        const numtyp param_lam3,
                        const numtyp param_bigr,
                        const numtyp param_bigd,
@@ -446,20 +430,19 @@ ucl_inline numtyp zeta(const numtyp param_powermint,
                        const numtyp param_d,
                        const numtyp param_h,
                        const numtyp param_gamma,
-                       const numtyp rsqij,
+                       const numtyp rij,
                        const numtyp rsqik,
                        const numtyp4 delrij,
                        const numtyp4 delrik)
 {
-  numtyp rij,rik,costheta,arg,ex_delr;
+  numtyp rik,costheta,arg,ex_delr;
 
-  rij = ucl_sqrt(rsqij);
   rik = ucl_sqrt(rsqik);
   costheta = (delrij.x*delrik.x + delrij.y*delrik.y +
               delrij.z*delrik.z) / (rij*rik);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) arg = t*t*t;
+  if (param_powermint == 3) arg = t*t*t;
   else arg = t;
 
   if (arg > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
@@ -482,22 +465,19 @@ ucl_inline void force_zeta(const numtyp param_bigb,
                            const numtyp param_c2,
                            const numtyp param_c3,
                            const numtyp param_c4,
-                           const numtyp rsq,
+                           const numtyp r,
                            const numtyp zeta_ij,
                            const int eflag,
                            numtyp fpfeng[4])
 {
-  numtyp r,fa,fa_d,bij;
+  numtyp fa,fa_d,bij,bij_d;
 
-  r = ucl_sqrt(rsq);
-  fa = ters_fa(r,param_bigb,param_bigr,param_bigd,param_lam2);
-  fa_d = ters_fa_d(r,param_bigb,param_bigr,param_bigd,param_lam2);
-  bij = ters_bij(zeta_ij,param_beta,param_powern,
-                 param_c1,param_c2, param_c3, param_c4);
-  fpfeng[0] = (numtyp)0.5*bij*fa_d * ucl_recip(r); // fforce
-  fpfeng[1] = (numtyp)-0.5*fa * ters_bij_d(zeta_ij,param_beta, param_powern,
-           param_c1,param_c2, param_c3, param_c4); // prefactor
-  if (eflag) fpfeng[2] = (numtyp)0.5*bij*fa; // eng
+  fa = ters_fa_d(r,param_bigb,param_bigr,param_bigd,param_lam2,&fa_d);
+  bij = ters_bij_d(zeta_ij,param_beta,param_powern,
+                   param_c1,param_c2, param_c3, param_c4, &bij_d);
+  fpfeng[0] = (numtyp)0.5*bij*fa_d*ucl_recip(r); // fforce
+  fpfeng[1] = (numtyp)-0.5*fa*bij_d; // prefactor
+  if (EVFLAG && eflag) fpfeng[2] = (numtyp)0.5*bij*fa; // eng
 }
 
 /* ----------------------------------------------------------------------
@@ -508,7 +488,7 @@ ucl_inline void force_zeta(const numtyp param_bigb,
 
 ucl_inline void attractive(const numtyp param_bigr,
                            const numtyp param_bigd,
-                           const numtyp param_powermint,
+                           const int param_powermint,
                            const numtyp param_lam3,
                            const numtyp param_c,
                            const numtyp param_d,
@@ -535,7 +515,7 @@ ucl_inline void attractive(const numtyp param_bigr,
 
 ucl_inline void attractive_fi(const numtyp param_bigr,
                               const numtyp param_bigd,
-                              const numtyp param_powermint,
+                              const int param_powermint,
                               const numtyp param_lam3,
                               const numtyp param_c,
                               const numtyp param_d,
@@ -560,7 +540,7 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
 
 ucl_inline void attractive_fj(const numtyp param_bigr,
                               const numtyp param_bigd,
-                              const numtyp param_powermint,
+                              const int param_powermint,
                               const numtyp param_lam3,
                               const numtyp param_c,
                               const numtyp param_d,
@@ -585,7 +565,7 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
 
 ucl_inline void attractive_fk(const numtyp param_bigr,
                               const numtyp param_bigd,
-                              const numtyp param_powermint,
+                              const int param_powermint,
                               const numtyp param_lam3,
                               const numtyp param_c,
                               const numtyp param_d,
@@ -610,5 +590,3 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
 
 
 #endif
-
-
diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp
index 2b56991cc6..b7b0fff1b9 100644
--- a/lib/gpu/lal_tersoff_mod.cpp
+++ b/lib/gpu/lal_tersoff_mod.cpp
@@ -39,7 +39,7 @@ TersoffMT::~TersoffMod() {
 
 template <class numtyp, class acctyp>
 int TersoffMT::bytes_per_atom(const int max_nbors) const {
-  return this->bytes_per_atom_atomic(max_nbors);
+  return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4;
 }
 
 template <class numtyp, class acctyp>
@@ -52,34 +52,78 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
                    const double* c5, const double* h, const double* beta, const double* powern,
                    const double* powern_del, const double* ca1, const double* host_cutsq)
 {
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=1;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (oldparam!=ijkparam) {
+          oldparam=ijkparam;
+          onetype=ntypes*ii+jj;
+          onetype3=ijkparam;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,tersoff_mod,"k_tersoff_mod_repulsive",
-                           "k_tersoff_mod_three_center", "k_tersoff_mod_three_end",
-                           "k_tersoff_mod_short_nbor");
+                           "k_tersoff_mod_three_center",
+                           "k_tersoff_mod_three_end",
+                           "k_tersoff_mod_short_nbor",onetype,onetype3,0,1);
   if (success!=0)
     return success;
 
   int ef_nall=nall;
   if (ef_nall==0)
     ef_nall=2000;
-  _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE);
+  if (this->nbor->max_nbors())
+    _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                  UCL_READ_WRITE);
 
   k_zeta.set_function(*(this->pair_program),"k_tersoff_mod_zeta");
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_mod_zeta");
+  #else
+  k_zeta_selt = &k_zeta;
+  #endif
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
-
+  _ntypes=ntypes;
   _nparams = nparams;
   _nelements = nelements;
 
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
+                               UCL_READ_WRITE);
+  host_write.zero();
+  cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
+          host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
+      }
+    }
+  }
+  ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
+
   UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
                            UCL_WRITE_ONLY);
 
@@ -101,8 +145,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts1,dview,false);
-  ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
-  ts1_tex.bind_float(ts1,4);
 
   ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -114,8 +156,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts2,dview,false);
-  ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
-  ts2_tex.bind_float(ts2,4);
 
   ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -127,8 +167,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts3,dview,false);
-  ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
-  ts3_tex.bind_float(ts3,4);
 
   ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -140,8 +178,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts4,dview,false);
-  ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
-  ts4_tex.bind_float(ts4,4);
 
   ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -153,20 +189,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts5,dview,false);
-  ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
-  ts5_tex.bind_float(ts5,4);
-
-  UCL_H_Vec<numtyp> cutsq_view(nparams,*(this->ucl_device),
-                               UCL_WRITE_ONLY);
-  double cutsqmax = 0.0;
-  for (int i=0; i<nparams; i++) {
-    cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
-    if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i];
-  }
-  cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-  ucl_copy(cutsq,cutsq_view,false);
-
-  _cutshortsq = static_cast<numtyp>(cutsqmax);
 
   UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
                            *(this->ucl_device), UCL_WRITE_ONLY);
@@ -183,17 +205,16 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
 
   ucl_copy(elem2param,dview_elem2param,false);
 
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+  UCL_H_Vec<int> dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
   for (int i = 0; i < ntypes; i++)
     dview_map[i] = host_map[i];
 
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+  map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
   ucl_copy(map,dview_map,false);
 
   _allocated=true;
   this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
-    ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
+    ts4.row_bytes()+map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
   return 0;
 }
 
@@ -208,12 +229,15 @@ void TersoffMT::clear() {
   ts3.clear();
   ts4.clear();
   ts5.clear();
-  cutsq.clear();
+  cutsq_pair.clear();
   map.clear();
   elem2param.clear();
   _zetaij.clear();
 
   k_zeta.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -229,74 +253,54 @@ double TersoffMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
-  // build the short neighbor list
-  int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
+int TersoffMT::loop(const int eflag, const int vflag, const int evatom,
+                    bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // re-allocate zetaij if necessary
   int nall = this->_nall;
-  if (nall*this->_max_nbors > _zetaij.cols()) {
+  if (nall*this->nbor->max_nbors() > _zetaij.cols()) {
     int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    _zetaij.resize(this->_max_nbors*_nmax);
+    _zetaij.clear();
+    success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax,
+                                        *(this->ucl_device),
+                                        UCL_READ_WRITE) == UCL_SUCCESS);
+    if (!success) return 0;
   }
 
-  nbor_pitch=this->nbor->nbor_pitch();
+  // build the short neighbor list
+  int ainum=this->_ainum;
+  this->time_pair.start();
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
+
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_zeta_selt = &k_zeta;
+  else k_zeta_selt = &k_zeta_noev;
+  #endif
+
   GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
                                (BX/(JTHREADS*KTHREADS))));
-
-  this->k_zeta.set_size(GX,BX);
-  this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq,
+  k_zeta_selt->set_size(GX,BX);
+  k_zeta_selt->run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5,
                    &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
-
-  ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-
-  this->time_pair.start();
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
+                   &this->nbor->dev_nbor,&eflag, &this->_ainum, &nbor_pitch,
                    &this->_threads_per_atom);
 
+  ainum=this->ans->inum();
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &ts5,
                            &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+                           &this->nbor->dev_nbor, &this->ans->force,
+                           &this->ans->engv, &eflag, &vflag, &ainum,
                            &nbor_pitch, &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
@@ -307,24 +311,34 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
+    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5,
                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
 
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &ts5,
                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                                (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &ts1, &ts2, &map, &elem2param,
+                   &_nelements, &_nparams, &this->nbor->dev_nbor,
+                   &this->ans->force, &this->ans->engv, &eflag, &vflag,
+                   &ainum, &nbor_pitch, &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class TersoffMod<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu
index 0f45653264..44b04c6933 100644
--- a/lib/gpu/lal_tersoff_mod.cu
+++ b/lib/gpu/lal_tersoff_mod.cu
@@ -18,99 +18,28 @@
 
 #ifndef _DOUBLE_DOUBLE
 _texture( pos_tex,float4);
-_texture( ts1_tex,float4);
-_texture( ts2_tex,float4);
-_texture( ts3_tex,float4);
-_texture( ts4_tex,float4);
-_texture( ts5_tex,float4);
 #else
 _texture_2d( pos_tex,int4);
-_texture( ts1_tex,int4);
-_texture( ts2_tex,int4);
-_texture( ts3_tex,int4);
-_texture( ts4_tex,int4);
-_texture( ts5_tex,int4);
 #endif
 
 #else
 #define pos_tex x_
-#define ts1_tex ts1
-#define ts2_tex ts2
-#define ts3_tex ts3
-#define ts4_tex ts4
-#define ts5_tex ts5
 #endif
 
 //#define THREE_CONCURRENT
 
 #define TWOTHIRD (numtyp)0.66666666666666666667
 
-#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom,    \
-                 i, nbor_j, offset_j, idx)                                  \
-  if (nbor_mem==packed_mem) {                                               \
-    int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;                       \
-    idx = jj*n_stride + i*t_per_atom + offset_j;                            \
-  } else {                                                                  \
-    idx = nbor_j;                                                           \
-  }
+#if (SHUFFLE_AVAIL == 0)
 
-#if (ARCH < 300)
-
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
-    acctyp4 old=ans[ii];                                                    \
-    old.x+=f.x;                                                             \
-    old.y+=f.y;                                                             \
-    old.z+=f.z;                                                             \
-    ans[ii]=old;                                                            \
-  }
+#define local_allocate_acc_zeta()                                           \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define acc_zeta(z, tid, t_per_atom, offset)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=z;                                                         \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         red_acc[tid] += red_acc[tid+s];                                     \
       }                                                                     \
@@ -118,36 +47,168 @@ _texture( ts5_tex,int4);
     z=red_acc[tid];                                                         \
   }
 
-#else
-
 #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define local_allocate_acc_zeta()
+
+#define acc_zeta(z, tid, t_per_atom, offset)                                \
+  if (t_per_atom>1) {                                                       \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      z += shfl_down(z, s, t_per_atom);                                     \
+    }                                                                       \
+  }
+
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -155,63 +216,62 @@ _texture( ts5_tex,int4);
     ans[ii]=old;                                                            \
   }
 
-#define acc_zeta(z, tid, t_per_atom, offset)                                \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      z += shfl_xor(z, s, t_per_atom);                                      \
-    }                                                                       \
-  }
-
+#endif
 #endif
 
 __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
-                                   const __global int * dev_nbor,
+                                   const __global numtyp *restrict cutsq_pair,
+                                   const int ntypes, __global int * dev_nbor,
                                    const __global int * dev_packed,
-                                   __global int * dev_short_nbor,
-                                   const numtyp _cutshortsq,
                                    const int inum, const int nbor_pitch,
                                    const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp cutsq=cutsq_pair[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp cutsq=cutsq_pair[mtype];
+      #endif
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -228,22 +288,20 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict ts3_in,
                              const __global numtyp4 *restrict ts4_in,
                              const __global numtyp4 *restrict ts5_in,
-                             const __global numtyp *restrict cutsq,
                              const __global int *restrict map,
                              const __global int *restrict elem2param,
                              const int nelements, const int nparams,
                              __global acctyp4 * zetaij,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
-                             const __global int * dev_short_nbor,
                              const int eflag, const int inum,
                              const int nbor_pitch, const int t_per_atom) {
-  __local int tpa_sq,n_stride;
-  tpa_sq = fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq = fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_acc_zeta();
+
   // must be increased if there will be more than 3 elements in the future.
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
@@ -264,28 +322,20 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
 
   if (ii<inum) {
     int nbor_j, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -304,14 +354,8 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
       z = (acctyp)0;
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k < k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k < nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == j) continue;
@@ -327,8 +371,6 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
         delr2.z = kx.z-ix.z;
         numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
 
-        if (rsq2 > cutsq[ijkparam]) continue;
-
         numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
         numtyp ijkparam_lam3 = ts1_ijkparam.z;
         numtyp ijkparam_powermint = ts1_ijkparam.w;
@@ -348,9 +390,6 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
                   ijkparam_c5, rsq1, rsq2, delr1, delr2);
       }
 
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
       acc_zeta(z, tid, t_per_atom, offset_k);
 
       numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
@@ -376,7 +415,7 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
         zij.y = fpfeng[1];
         zij.z = fpfeng[2];
         zij.w = z;
-        zetaij[idx] = zij;
+        zetaij[nbor_j-2*nbor_pitch] = zij;
       }
 
     } // for nbor
@@ -386,22 +425,20 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
 __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts1_in,
                                   const __global numtyp4 *restrict ts2_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum, const int nbor_pitch,
-                                  const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
+                                  const int t_per_atom, const int ev_stride) {
+  int tid, ii, offset, n_stride;
   atom_info(t_per_atom,ii,tid,offset);
 
+  local_allocate_store_pair();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   if (tid<nparams) {
@@ -409,36 +446,28 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
     ts2[tid]=ts2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -453,8 +482,6 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq >= cutsq[ijparam]) continue;
-
       numtyp feng[2];
       numtyp ijparam_lam1 = ts1[ijparam].x;
       numtyp4 ts2_ijparam = ts2[ijparam];
@@ -470,9 +497,9 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
       f.y+=dely*force;
       f.z+=delz*force;
 
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=feng[1];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         virial[0] += delx*delx*force;
         virial[1] += dely*dely*force;
         virial[2] += delz*delz*force;
@@ -481,11 +508,9 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
         virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
@@ -493,26 +518,24 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
                                      const __global numtyp4 *restrict ts2_in,
                                      const __global numtyp4 *restrict ts4_in,
                                      const __global numtyp4 *restrict ts5_in,
-                                     const __global numtyp *restrict cutsq,
                                      const __global int *restrict map,
                                      const __global int *restrict elem2param,
                                      const int nelements, const int nparams,
                                      const __global acctyp4 *restrict zetaij,
                                      const __global int * dev_nbor,
-                                     const __global int * dev_packed,
-                                     const __global int * dev_short_nbor,
                                      __global acctyp4 *restrict ans,
                                      __global acctyp *restrict engv,
                                      const int eflag, const int vflag,
                                      const int inum,  const int nbor_pitch,
                                      const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -524,46 +547,37 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
     ts5[tid]=ts5_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
       int jtype=jx.w;
       jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
 
       // Compute r12
       numtyp delr1[3];
@@ -571,26 +585,22 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
       delr1[1] = jx.y-ix.y;
       delr1[2] = jx.z-ix.z;
       numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-      if (rsq1 >= cutsq[ijparam]) continue;
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
+      acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch];
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ij.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += delr1[0]*delr1[0]*mforce;
         virial[1] += delr1[1]*delr1[1]*mforce;
@@ -601,14 +611,8 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
       }
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (j == k) continue;
@@ -624,7 +628,6 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         delr2[2] = kx.z-ix.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[ijkparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -643,7 +646,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         numtyp4 ts5_ijkparam = ts5[ijkparam]; //fetch4(ts5_ijkparam,ijkparam,ts5_tex);
         c5 = ts5_ijkparam.x;
         h = ts5_ijkparam.y;
-        if (vflag>0)
+        if (EVFLAG && vflag)
           attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
                      prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
         else
@@ -653,7 +656,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           acctyp v[6];
           numtyp pre = (numtyp)2.0;
           if (evatom==1) pre = TWOTHIRD;
@@ -669,10 +672,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         }
       } // nbor_k
     } // for nbor_j
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
-                     offset,eflag,vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,
+                offset,eflag,vflag,ans,engv);
 }
 
 __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
@@ -680,27 +682,25 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts2_in,
                                   const __global numtyp4 *restrict ts4_in,
                                   const __global numtyp4 *restrict ts5_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global acctyp4 *restrict zetaij,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
                                   const __global int * dev_ilist,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum,  const int nbor_pitch,
                                   const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -712,23 +712,25 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
     ts5[tid]=ts5_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -737,17 +739,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -766,62 +760,51 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
-
       // look up for zeta_ji: find i in the j's neighbor list
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -833,7 +816,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -874,11 +857,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
         ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
@@ -902,15 +881,14 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
         f.z += fi[2];
       } // for nbor_k
     } // for nbor_j
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
@@ -918,27 +896,25 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
                                         const __global numtyp4 *restrict ts2_in,
                                         const __global numtyp4 *restrict ts4_in,
                                         const __global numtyp4 *restrict ts5_in,
-                                        const __global numtyp *restrict cutsq,
                                         const __global int *restrict map,
                                         const __global int *restrict elem2param,
                                         const int nelements, const int nparams,
                                         const __global acctyp4 *restrict zetaij,
                                         const __global int * dev_nbor,
-                                        const __global int * dev_packed,
                                         const __global int * dev_ilist,
-                                        const __global int * dev_short_nbor,
                                         __global acctyp4 *restrict ans,
                                         __global acctyp *restrict engv,
                                         const int eflag, const int vflag,
                                         const int inum,  const int nbor_pitch,
                                         const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -950,23 +926,25 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
     ts5[tid]=ts5_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -975,17 +953,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -1004,62 +974,52 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
 
       // look up for zeta_ji
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -1071,7 +1031,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -1086,8 +1046,6 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         delr2[1] = kx.y-jx.y;
         delr2[2] = kx.z-jx.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
-
-        if (rsq2 > cutsq[jikparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -1120,10 +1078,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
 
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
@@ -1155,14 +1110,13 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
       }
     } // for nbor
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_tersoff_mod.h b/lib/gpu/lal_tersoff_mod.h
index 29a561c71d..0baa1307cb 100644
--- a/lib/gpu/lal_tersoff_mod.h
+++ b/lib/gpu/lal_tersoff_mod.h
@@ -63,7 +63,7 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
   bool shared_types;
 
   /// Number of atom types
-  int _lj_types;
+  int _ntypes;
 
   /// ts1.x = lam1, ts1.y = lam2,  ts1.z = lam3, ts1.w = powermint
   UCL_D_Vec<numtyp4> ts1;
@@ -76,7 +76,7 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
   /// ts5.x = c5, ts5.y = h
   UCL_D_Vec<numtyp4> ts5;
 
-  UCL_D_Vec<numtyp> cutsq;
+  UCL_D_Vec<numtyp> cutsq_pair;
 
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
@@ -87,13 +87,11 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
   /// zetaij.w = zetaij
   UCL_D_Vec<acctyp4>   _zetaij;
 
-  UCL_Kernel k_zeta;
-  UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex;
-  numtyp _cutshortsq;
+  UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 };
 
 }
diff --git a/lib/gpu/lal_tersoff_mod_ext.cpp b/lib/gpu/lal_tersoff_mod_ext.cpp
index cce9df8713..cac284fb70 100644
--- a/lib/gpu/lal_tersoff_mod_ext.cpp
+++ b/lib/gpu/lal_tersoff_mod_ext.cpp
@@ -63,7 +63,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=TSMMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+    init_ok=TSMMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
                       ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                       ts_biga, ts_bigb, ts_bigr, ts_bigd, ts_c1, ts_c2,
@@ -84,7 +84,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=TSMMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+      init_ok=TSMMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
                         ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                         ts_biga, ts_bigb, ts_bigr, ts_bigd, ts_c1, ts_c2,
@@ -99,7 +99,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    TSMMF.estimate_gpu_overhead();
+    TSMMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp
index 7d254d568d..4456712b0a 100644
--- a/lib/gpu/lal_tersoff_zbl.cpp
+++ b/lib/gpu/lal_tersoff_zbl.cpp
@@ -39,7 +39,7 @@ TersoffZT::~TersoffZBL() {
 
 template <class numtyp, class acctyp>
 int TersoffZT::bytes_per_atom(const int max_nbors) const {
-  return this->bytes_per_atom_atomic(max_nbors);
+  return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4;
 }
 
 template <class numtyp, class acctyp>
@@ -59,34 +59,78 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
                     const double global_a_0, const double global_epsilon_0,
                     const double* host_cutsq)
 {
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=1;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (oldparam!=ijkparam) {
+          oldparam=ijkparam;
+          onetype=ntypes*ii+jj;
+          onetype3=ijkparam;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,tersoff_zbl,"k_tersoff_zbl_repulsive",
-                           "k_tersoff_zbl_three_center", "k_tersoff_zbl_three_end",
-                           "k_tersoff_zbl_short_nbor");
+                           "k_tersoff_zbl_three_center",
+                           "k_tersoff_zbl_three_end",
+                           "k_tersoff_zbl_short_nbor",onetype,onetype3,0,1);
   if (success!=0)
     return success;
 
   int ef_nall=nall;
   if (ef_nall==0)
     ef_nall=2000;
-  _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE);
+  if (this->nbor->max_nbors())
+    _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                 UCL_READ_WRITE);
 
   k_zeta.set_function(*(this->pair_program),"k_tersoff_zbl_zeta");
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_zbl_zeta");
+  #else
+  k_zeta_selt = &k_zeta;
+  #endif
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
-
+  _ntypes = ntypes;
   _nparams = nparams;
   _nelements = nelements;
 
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
+                               UCL_READ_WRITE);
+  host_write.zero();
+  cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
+          host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
+      }
+    }
+  }
+  ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
+
   UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
                            UCL_WRITE_ONLY);
 
@@ -108,8 +152,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts1,dview,false);
-  ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
-  ts1_tex.bind_float(ts1,4);
 
   ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -121,8 +163,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts2,dview,false);
-  ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
-  ts2_tex.bind_float(ts2,4);
 
   ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -134,8 +174,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts3,dview,false);
-  ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
-  ts3_tex.bind_float(ts3,4);
 
   ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -147,8 +185,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts4,dview,false);
-  ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
-  ts4_tex.bind_float(ts4,4);
 
   ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -160,8 +196,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts5,dview,false);
-  ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
-  ts5_tex.bind_float(ts5,4);
 
   ts6.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -173,20 +207,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts6,dview,false);
-  ts6_tex.get_texture(*(this->pair_program),"ts6_tex");
-  ts6_tex.bind_float(ts6,4);
-
-  UCL_H_Vec<numtyp> cutsq_view(nparams,*(this->ucl_device),
-                               UCL_WRITE_ONLY);
-  double cutsqmax = 0.0;
-  for (int i=0; i<nparams; i++) {
-    cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
-    if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i];
-  }
-  cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-  ucl_copy(cutsq,cutsq_view,false);
-
-  _cutshortsq = static_cast<numtyp>(cutsqmax);
 
   UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
                            *(this->ucl_device), UCL_WRITE_ONLY);
@@ -203,11 +223,11 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
 
   ucl_copy(elem2param,dview_elem2param,false);
 
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+  UCL_H_Vec<int> dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
   for (int i = 0; i < ntypes; i++)
     dview_map[i] = host_map[i];
 
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+  map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
   ucl_copy(map,dview_map,false);
 
   _global_e = global_e;
@@ -216,8 +236,8 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
 
   _allocated=true;
   this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
-    ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
+    ts4.row_bytes()+ts5.row_bytes()+map.row_bytes()+elem2param.row_bytes()+
+    _zetaij.row_bytes();
   return 0;
 }
 
@@ -233,12 +253,15 @@ void TersoffZT::clear() {
   ts4.clear();
   ts5.clear();
   ts6.clear();
-  cutsq.clear();
+  cutsq_pair.clear();
   map.clear();
   elem2param.clear();
   _zetaij.clear();
 
   k_zeta.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -254,75 +277,54 @@ double TersoffZT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
-  // build the short neighbor list
-  int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
+int TersoffZT::loop(const int eflag, const int vflag, const int evatom,
+                    bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // re-allocate zetaij if necessary
   int nall = this->_nall;
-  if (nall*this->_max_nbors > _zetaij.cols()) {
+  if (nall*this->nbor->max_nbors() > _zetaij.cols()) {
     int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    _zetaij.resize(this->_max_nbors*_nmax);
+    _zetaij.clear();
+    success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax,
+                                        *(this->ucl_device),
+                                        UCL_READ_WRITE) == UCL_SUCCESS);
+    if (!success) return 0;
   }
 
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
-                               (BX/(JTHREADS*KTHREADS))));
-
-  this->k_zeta.set_size(GX,BX);
-  this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
-
-  ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-
+  // build the short neighbor list
+  int ainum=this->_ainum;
   this->time_pair.start();
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &ts1, &ts2, &ts6,
-                   &_global_e, &_global_a_0, &_global_epsilon_0, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
+
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_zeta_selt = &k_zeta;
+  else k_zeta_selt = &k_zeta_noev;
+  #endif
+
+  GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
+                           (BX/(JTHREADS*KTHREADS))));
+  k_zeta_selt->set_size(GX,BX);
+  k_zeta_selt->run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6,
+                   &map, &elem2param, &_nelements, &_nparams, &_zetaij,
+                   &this->nbor->dev_nbor, &eflag, &this->_ainum, &nbor_pitch,
                    &this->_threads_per_atom);
 
+  ainum=this->ans->inum();
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map,
+                           &elem2param, &_nelements, &_nparams, &_zetaij,
+                           &this->nbor->dev_nbor, &this->ans->force,
+                           &this->ans->engv, &eflag, &vflag, &ainum,
                            &nbor_pitch, &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
@@ -333,24 +335,35 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
+    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4,
                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
 
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                          &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map,
+                          &elem2param, &_nelements, &_nparams, &_zetaij,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                           (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &ts1, &ts2, &ts6, &_global_e, &_global_a_0,
+                   &_global_epsilon_0, &map, &elem2param, &_nelements,
+                   &_nparams, &this->nbor->dev_nbor, &this->ans->force,
+                   &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
+                   &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class TersoffZBL<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu
index f631cab91f..fce1ccc406 100644
--- a/lib/gpu/lal_tersoff_zbl.cu
+++ b/lib/gpu/lal_tersoff_zbl.cu
@@ -48,72 +48,16 @@ _texture( ts6_tex,int4);
 
 #define TWOTHIRD (numtyp)0.66666666666666666667
 
-#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom,    \
-                 i, nbor_j, offset_j, idx)                                  \
-  if (nbor_mem==packed_mem) {                                               \
-    int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;                       \
-    idx = jj*n_stride + i*t_per_atom + offset_j;                            \
-  } else {                                                                  \
-    idx = nbor_j;                                                           \
-  }
+#if (SHUFFLE_AVAIL == 0)
 
-#if (ARCH < 300)
-
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
-    acctyp4 old=ans[ii];                                                    \
-    old.x+=f.x;                                                             \
-    old.y+=f.y;                                                             \
-    old.z+=f.z;                                                             \
-    ans[ii]=old;                                                            \
-  }
+#define local_allocate_acc_zeta()                                           \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define acc_zeta(z, tid, t_per_atom, offset)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=z;                                                         \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         red_acc[tid] += red_acc[tid+s];                                     \
       }                                                                     \
@@ -121,36 +65,168 @@ _texture( ts6_tex,int4);
     z=red_acc[tid];                                                         \
   }
 
-#else
-
 #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define local_allocate_acc_zeta()
+
+#define acc_zeta(z, tid, t_per_atom, offset)                                \
+  if (t_per_atom>1) {                                                       \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      z += shfl_down(z, s, t_per_atom);                                     \
+    }                                                                       \
+  }
+
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -158,63 +234,62 @@ _texture( ts6_tex,int4);
     ans[ii]=old;                                                            \
   }
 
-#define acc_zeta(z, tid, t_per_atom, offset)                                \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      z += shfl_xor(z, s, t_per_atom);                                      \
-    }                                                                       \
-  }
-
+#endif
 #endif
 
 __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
-                                   const __global int * dev_nbor,
+                                   const __global numtyp *restrict cutsq_pair,
+                                   const int ntypes, __global int * dev_nbor,
                                    const __global int * dev_packed,
-                                   __global int * dev_short_nbor,
-                                   const numtyp _cutshortsq,
                                    const int inum, const int nbor_pitch,
                                    const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp cutsq=cutsq_pair[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp cutsq=cutsq_pair[mtype];
+      #endif
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -232,22 +307,20 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict ts4_in,
                              const __global numtyp4 *restrict ts5_in,
                              const __global numtyp4 *restrict ts6_in,
-                             const __global numtyp *restrict cutsq,
                              const __global int *restrict map,
                              const __global int *restrict elem2param,
                              const int nelements, const int nparams,
                              __global acctyp4 * zetaij,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
-                             const __global int * dev_short_nbor,
                              const int eflag, const int inum,
                              const int nbor_pitch, const int t_per_atom) {
-  __local int tpa_sq,n_stride;
-  tpa_sq = fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq = fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_acc_zeta();
+
   // must be increased if there will be more than 3 elements in the future.
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
@@ -270,28 +343,20 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
 
   if (ii<inum) {
     int nbor_j, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -310,14 +375,8 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
       z = (acctyp)0;
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k < k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k < nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == j) continue;
@@ -333,8 +392,6 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
         delr2.z = kx.z-ix.z;
         numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
 
-        if (rsq2 > cutsq[ijkparam]) continue;
-
         numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
         numtyp ijkparam_lam3 = ts1_ijkparam.z;
         numtyp ijkparam_powermint = ts1_ijkparam.w;
@@ -351,9 +408,6 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
                   rsq1, rsq2, delr1, delr2);
       }
 
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
       acc_zeta(z, tid, t_per_atom, offset_k);
 
       numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
@@ -384,7 +438,7 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
         zij.y = fpfeng[1];
         zij.z = fpfeng[2];
         zij.w = z;
-        zetaij[idx] = zij;
+        zetaij[nbor_j-2*nbor_pitch] = zij;
       }
 
     } // for nbor
@@ -397,22 +451,20 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts6_in,
                                   const numtyp global_e, const numtyp global_a_0,
                                   const numtyp global_epsilon_0,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum, const int nbor_pitch,
-                                  const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
+                                  const int t_per_atom, const int ev_stride) {
+  int tid, ii, offset, n_stride;
   atom_info(t_per_atom,ii,tid,offset);
 
+  local_allocate_store_pair();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts6[SHARED_SIZE];
@@ -422,36 +474,28 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
     ts6[tid]=ts6_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -466,8 +510,6 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq >= cutsq[ijparam]) continue;
-
       numtyp feng[2];
       numtyp ijparam_lam1 = ts1[ijparam].x;
       numtyp4 ts2_ijparam = ts2[ijparam];
@@ -489,9 +531,9 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
       f.y+=dely*force;
       f.z+=delz*force;
 
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=feng[1];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         virial[0] += delx*delx*force;
         virial[1] += dely*dely*force;
         virial[2] += delz*delz*force;
@@ -500,37 +542,33 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
         virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
                                      const __global numtyp4 *restrict ts1_in,
                                      const __global numtyp4 *restrict ts2_in,
                                      const __global numtyp4 *restrict ts4_in,
-                                     const __global numtyp *restrict cutsq,
                                      const __global int *restrict map,
                                      const __global int *restrict elem2param,
                                      const int nelements, const int nparams,
                                      const __global acctyp4 *restrict zetaij,
                                      const __global int * dev_nbor,
-                                     const __global int * dev_packed,
-                                     const __global int * dev_short_nbor,
                                      __global acctyp4 *restrict ans,
                                      __global acctyp *restrict engv,
                                      const int eflag, const int vflag,
                                      const int inum,  const int nbor_pitch,
                                      const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -540,46 +578,37 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
     ts4[tid]=ts4_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
       int jtype=jx.w;
       jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
 
       // Compute r12
       numtyp delr1[3];
@@ -587,26 +616,22 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
       delr1[1] = jx.y-ix.y;
       delr1[2] = jx.z-ix.z;
       numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-      if (rsq1 >= cutsq[ijparam]) continue;
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
+      acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch];
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ij.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += delr1[0]*delr1[0]*mforce;
         virial[1] += delr1[1]*delr1[1]*mforce;
@@ -617,14 +642,8 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
       }
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (j == k) continue;
@@ -640,7 +659,6 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         delr2[2] = kx.z-ix.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[ijkparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -656,7 +674,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         d = ts4_ijkparam.y;
         h = ts4_ijkparam.z;
         gamma = ts4_ijkparam.w;
-        if (vflag>0)
+        if (EVFLAG && vflag)
           attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
                      prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
         else
@@ -666,7 +684,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           acctyp v[6];
           numtyp pre = (numtyp)2.0;
           if (evatom==1) pre = TWOTHIRD;
@@ -682,37 +700,34 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         }
       } // nbor_k
     } // for nbor_j
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
-                     offset,eflag,vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,
+                offset,eflag,vflag,ans,engv);
 }
 
 __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts1_in,
                                   const __global numtyp4 *restrict ts2_in,
                                   const __global numtyp4 *restrict ts4_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global acctyp4 *restrict zetaij,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
                                   const __global int * dev_ilist,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum,  const int nbor_pitch,
                                   const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -722,23 +737,25 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
     ts4[tid]=ts4_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -747,17 +764,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -776,62 +785,51 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
-
       // look up for zeta_ji: find i in the j's neighbor list
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -843,7 +841,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -881,11 +879,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
         ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
@@ -906,42 +900,39 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
         f.z += fi[2];
       } // for nbor_k
     } // for nbor_j
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
                                         const __global numtyp4 *restrict ts1_in,
                                         const __global numtyp4 *restrict ts2_in,
                                         const __global numtyp4 *restrict ts4_in,
-                                        const __global numtyp *restrict cutsq,
                                         const __global int *restrict map,
                                         const __global int *restrict elem2param,
                                         const int nelements, const int nparams,
                                         const __global acctyp4 *restrict zetaij,
                                         const __global int * dev_nbor,
-                                        const __global int * dev_packed,
                                         const __global int * dev_ilist,
-                                        const __global int * dev_short_nbor,
                                         __global acctyp4 *restrict ans,
                                         __global acctyp *restrict engv,
                                         const int eflag, const int vflag,
                                         const int inum,  const int nbor_pitch,
                                         const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -951,23 +942,25 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
     ts4[tid]=ts4_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int red_acc[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -976,17 +969,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -1005,62 +990,52 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
 
       // look up for zeta_ji
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          red_acc[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = red_acc[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -1072,7 +1047,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -1088,7 +1063,6 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         delr2[2] = kx.z-jx.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[jikparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -1118,10 +1092,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
 
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
@@ -1150,14 +1121,13 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
       }
     } // for nbor
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_tersoff_zbl.h b/lib/gpu/lal_tersoff_zbl.h
index eb03e9fb02..b82b391765 100644
--- a/lib/gpu/lal_tersoff_zbl.h
+++ b/lib/gpu/lal_tersoff_zbl.h
@@ -65,7 +65,7 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
   bool shared_types;
 
   /// Number of atom types
-  int _lj_types;
+  int _ntypes;
 
   /// ts1.x = lam1, ts1.y = lam2,  ts1.z = lam3, ts1.w = powermint
   UCL_D_Vec<numtyp4> ts1;
@@ -80,7 +80,7 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
   /// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale
   UCL_D_Vec<numtyp4> ts6;
 
-  UCL_D_Vec<numtyp> cutsq;
+  UCL_D_Vec<numtyp> cutsq_pair;
 
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
@@ -91,15 +91,13 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
   /// zetaij.w = zetaij
   UCL_D_Vec<acctyp4>   _zetaij;
 
-  UCL_Kernel k_zeta;
-  UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex, ts6_tex;
+  UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt;
 
   numtyp _global_e,_global_a_0,_global_epsilon_0;
-  numtyp _cutshortsq;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 };
 
 }
diff --git a/lib/gpu/lal_tersoff_zbl_ext.cpp b/lib/gpu/lal_tersoff_zbl_ext.cpp
index d1a9e090b6..518b535627 100644
--- a/lib/gpu/lal_tersoff_zbl_ext.cpp
+++ b/lib/gpu/lal_tersoff_zbl_ext.cpp
@@ -70,7 +70,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+    init_ok=TSZMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
                       ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                       ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -93,7 +93,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+      init_ok=TSZMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
                         ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                         ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -110,7 +110,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    TSZMF.estimate_gpu_overhead();
+    TSZMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp
index a86d07f340..f6a48d4470 100644
--- a/lib/gpu/lal_ufm.cpp
+++ b/lib/gpu/lal_ufm.cpp
@@ -131,20 +131,9 @@ double UFMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void UFMT::loop(const bool _eflag, const bool _vflag) {
+int UFMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -152,8 +141,8 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &uf1, &uf3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -166,6 +155,7 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class UFM<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_ufm.cu b/lib/gpu/lal_ufm.cu
index 03d1e85bdf..9d6c7b978a 100644
--- a/lib/gpu/lal_ufm.cu
+++ b/lib/gpu/lal_ufm.cu
@@ -40,16 +40,19 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -81,10 +84,10 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
         f.y += dely*force;
         f.z += delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += - factor_lj * uf3[mtype].x*log(1.0 - expuf) - uf3[mtype].z;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -95,9 +98,9 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
@@ -116,26 +119,29 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     uf1[tid]=uf1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       uf3[tid]=uf3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -167,10 +173,10 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
         f.y += dely*force;
         f.z += delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += - factor_lj * uf3[mtype].x * log(1.0 - expuf) - uf3[mtype].z;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -181,8 +187,8 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_ufm.h b/lib/gpu/lal_ufm.h
index 14b96bcc86..390af831ba 100644
--- a/lib/gpu/lal_ufm.h
+++ b/lib/gpu/lal_ufm.h
@@ -77,7 +77,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_ufm_ext.cpp b/lib/gpu/lal_ufm_ext.cpp
index 12809a28fb..432cbb2e63 100644
--- a/lib/gpu/lal_ufm_ext.cpp
+++ b/lib/gpu/lal_ufm_ext.cpp
@@ -57,7 +57,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
   int init_ok=0;
   if (world_me==0)
     init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
-                        offset, special_lj, inum, nall, 300,
+                        offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   UFMLMF.device->world_barrier();
@@ -75,7 +75,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     UFMLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp
index 4af8a0f71c..c343de3f55 100644
--- a/lib/gpu/lal_vashishta.cpp
+++ b/lib/gpu/lal_vashishta.cpp
@@ -50,7 +50,7 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i
            const double* gamma, const double* eta,
            const double* lam1inv, const double* lam4inv,
            const double* zizj, const double* mbigd,
-           const double* dvrc, const double* big6w, 
+           const double* dvrc, const double* big6w,
            const double* heta, const double* bigh,
            const double* bigw, const double* c0,
            const double* costheta, const double* bigb,
@@ -138,8 +138,6 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i
     dview[i].w=static_cast<numtyp>(r0[i]);
   }
 
-  _cutshortsq = static_cast<numtyp>(r0sqmax);
-
   ucl_copy(param4,dview,false);
   param4_tex.get_texture(*(this->pair_program),"param4_tex");
   param4_tex.bind_float(param4,4);
@@ -212,60 +210,33 @@ double VashishtaT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
+int VashishtaT::loop(const int eflag, const int vflag, const int evatom,
+                     bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // build the short neighbor list
   int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
-
-  // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
-  // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
-  ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
   this->time_pair.start();
 
-  // note that k_pair does not run with the short neighbor list
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                   &map, &elem2param, &_nelements,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
-                   &this->_threads_per_atom);
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &param4, &map, &elem2param,
+                         &_nelements, &_nparams, &this->nbor->dev_nbor,
+                         &this->nbor->dev_packed, &ainum, &nbor_pitch,
+                         &this->_threads_per_atom);
 
+  ainum=this->ans->inum();
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                           &map, &elem2param, &_nelements,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &param1, &param2, &param3, &param4,
+                           &param5, &map, &elem2param, &_nelements,
+                           &this->nbor->dev_nbor, &this->ans->force,
+                           &this->ans->engv, &eflag, &vflag, &ainum,
                            &nbor_pitch, &this->_threads_per_atom, &evatom);
+
   Answer<numtyp,acctyp> *end_ans;
   #ifdef THREE_CONCURRENT
   end_ans=this->ans2;
@@ -274,23 +245,34 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3,
+                          &param4, &param5, &map, &elem2param, &_nelements,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &param1, &param2, &param3, &param4,
+                          &param5, &map, &elem2param, &_nelements,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                           (BX/this->_threads_per_atom)));
+  // note that k_pair does not run with the short neighbor list
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
+                   &map, &elem2param, &_nelements, &this->nbor->dev_packed,
+                   &this->ans->force, &this->ans->engv,  &eflag, &vflag,
+                   &ainum, &nbor_pitch, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class Vashishta<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu
index da15aaf09a..6c9ba14b4a 100644
--- a/lib/gpu/lal_vashishta.cu
+++ b/lib/gpu/lal_vashishta.cu
@@ -32,6 +32,14 @@ _texture( param4_tex,int4);
 _texture( param5_tex,int4);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define param1_tex param1
+#define param2_tex param2
+#define param3_tex param3
+#define param4_tex param4
+#define param5_tex param5
+#endif
+
 #else
 #define pos_tex x_
 #define param1_tex param1
@@ -41,92 +49,167 @@ _texture( param5_tex,int4);
 #define param5_tex param5
 #endif
 
+
+
 #define THIRD (numtyp)0.66666666666666666667
 
 //#define THREE_CONCURRENT
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_ELLIPSE];                               \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
     old.z+=f.z;                                                             \
     ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -135,55 +218,58 @@ _texture( param5_tex,int4);
   }
 
 #endif
+#endif
 
 __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_,
-                                     const __global int * dev_nbor,
+                                     const __global numtyp4 *restrict param4,
+                                     const __global int *restrict map,
+                                     const __global int *restrict elem2param,
+                                     const int nelements, const int nparams,
+                                     __global int * dev_nbor,
                                      const __global int * dev_packed,
-                                     __global int * dev_short_nbor,
-                                     const numtyp _cutshortsq,
                                      const int inum, const int nbor_pitch,
                                      const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+  const int ii=GLOBAL_ID_X;
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    int itype=ix.w;
+    itype=map[itype];
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      int jtype=jx.w;
+      jtype=map[jtype];
+      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<param4[ijparam].x) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -196,35 +282,37 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
                    const __global int *restrict map,
                    const __global int *restrict elem2param,
                    const int nelements,
-                   const __global int * dev_nbor,
                    const __global int * dev_packed,
                    __global acctyp4 *restrict ans,
                    __global acctyp *restrict engv,
                    const int eflag, const int vflag, const int inum,
-                   const int nbor_pitch, const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+                   const int nbor_pitch, const int ev_stride) {
+  const int ii=GLOBAL_ID_X;
+
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
-    int nbor, nbor_end, i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
 
       int j=dev_packed[nbor];
       j &= NEIGHMASK;
@@ -280,10 +368,10 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0)
+        if (EVFLAG && eflag)
           energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -293,11 +381,10 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  const int tid=THREAD_ID_X;
+  store_answers_p(f,energy,virial,ii,inum,tid,1,0,eflag,vflag,ans,engv,
+                  ev_stride);
 }
 
 #define threebody(delr1x, delr1y, delr1z, eflag, energy)                     \
@@ -344,9 +431,9 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
   fky = delr2y*(frad2+csfac2)-delr1y*facang12;                               \
   fkz = delr2z*(frad2+csfac2)-delr1z*facang12;                               \
                                                                              \
-  if (eflag>0)                                                               \
+  if (EVFLAG && eflag)                                                       \
     energy+=facrad;                                                          \
-  if (vflag>0) {                                                             \
+  if (EVFLAG && vflag) {                                                     \
     virial[0] += delr1x*fjx + delr2x*fkx;                                    \
     virial[1] += delr1y*fjy + delr2y*fky;                                    \
     virial[2] += delr1z*fjz + delr2z*fkz;                                    \
@@ -402,54 +489,45 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
                                 const __global int *restrict elem2param,
                                 const int nelements,
                                 const __global int * dev_nbor,
-                                const __global int * dev_packed,
-                                const __global int * dev_short_nbor,
                                 __global acctyp4 *restrict ans,
                                 __global acctyp *restrict engv,
                                 const int eflag, const int vflag,
                                 const int inum,  const int nbor_pitch,
                                 const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
   numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-    int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -470,23 +548,13 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
       param_gamma_ij=param4_ijparam.y;
       param_r0_ij=param4_ijparam.w;
 
-      int nbor_k,k_end;
-      if (dev_packed==dev_nbor) {
-        nbor_k=nborj_start-offset_j+offset_k;
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      } else {
-        nbor_k = nbor_j-offset_j+offset_k;
-        if (nbor_k<=nbor_j) nbor_k += n_stride;
-        k_end = nbor_end;
-      }
+      int nbor_k = nbor_j-offset_j+offset_k;
+      if (nbor_k<=nbor_j) nbor_k += n_stride;
 
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
-        if (dev_packed==dev_nbor && k <= j) continue;
-
         numtyp4 kx; fetch4(kx,k,pos_tex);
         int ktype=kx.w;
         ktype=map[ktype];
@@ -528,11 +596,9 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
     energy*=pre;
     for (int i=0; i<6; i++)
       virial[i]*=pre;
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
 }
 
 __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
@@ -545,53 +611,45 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
                              const __global int *restrict elem2param,
                              const int nelements,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
   numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -612,32 +670,16 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
       param_gamma_ij=param4_ijparam.y;
       param_r0_ij = param4_ijparam.w;
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -680,14 +722,14 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
@@ -700,53 +742,45 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
                              const __global int *restrict elem2param,
                              const int nelements,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
   numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -767,32 +801,16 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
       param_gamma_ij=param4_ijparam.y;
       param_r0_ij=param4_ijparam.w;
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -833,13 +851,13 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
     energy*=THIRD;
     for (int i=0; i<6; i++)
       virial[i]*=THIRD;
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_vashishta.h b/lib/gpu/lal_vashishta.h
index 2da7a11e1e..9a7bd8c630 100644
--- a/lib/gpu/lal_vashishta.h
+++ b/lib/gpu/lal_vashishta.h
@@ -40,11 +40,11 @@ class Vashishta : public BaseThree<numtyp, acctyp> {
   int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
            const double cell_size, const double gpu_split, FILE *screen,
            int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-           const double* cutsq, const double* r0, 
+           const double* cutsq, const double* r0,
            const double* gamma, const double* eta,
            const double* lam1inv, const double* lam4inv,
            const double* zizj, const double* mbigd,
-           const double* dvrc, const double* big6w, 
+           const double* dvrc, const double* big6w,
            const double* heta, const double* bigh,
            const double* bigw, const double* c0,
            const double* costheta, const double* bigb,
@@ -82,13 +82,12 @@ class Vashishta : public BaseThree<numtyp, acctyp> {
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
   int _nparams,_nelements;
-  numtyp _cutshortsq;
 
   UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 
 };
 
diff --git a/lib/gpu/lal_vashishta_ext.cpp b/lib/gpu/lal_vashishta_ext.cpp
index 56dfd8a0ff..ecbdefed19 100644
--- a/lib/gpu/lal_vashishta_ext.cpp
+++ b/lib/gpu/lal_vashishta_ext.cpp
@@ -32,7 +32,7 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i
                 const double* gamma, const double* eta,
                 const double* lam1inv, const double* lam4inv,
                 const double* zizj, const double* mbigd,
-                const double* dvrc, const double* big6w, 
+                const double* dvrc, const double* big6w,
                 const double* heta, const double* bigh,
                 const double* bigw, const double* c0,
                 const double* costheta, const double* bigb,
@@ -63,10 +63,10 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+    init_ok=VashishtaMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
-                      cutsq, r0, gamma, eta, lam1inv, 
-                      lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
+                      cutsq, r0, gamma, eta, lam1inv,
+                      lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
                       c0, costheta, bigb, big2b, bigc);
 
   VashishtaMF.device->world_barrier();
@@ -83,10 +83,10 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+      init_ok=VashishtaMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
-                        cutsq, r0, gamma, eta, lam1inv, 
-                        lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
+                        cutsq, r0, gamma, eta, lam1inv,
+                        lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
                         c0, costheta, bigb, big2b, bigc);
 
     VashishtaMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp
index 453139e537..707f60f071 100644
--- a/lib/gpu/lal_yukawa.cpp
+++ b/lib/gpu/lal_yukawa.cpp
@@ -109,20 +109,9 @@ double YukawaT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void YukawaT::loop(const bool _eflag, const bool _vflag) {
+int YukawaT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -130,8 +119,8 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff, &_kappa, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff, &_kappa, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -144,6 +133,7 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Yukawa<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_yukawa.cu b/lib/gpu/lal_yukawa.cu
index 62bc013dc6..6ebd2dc06d 100644
--- a/lib/gpu/lal_yukawa.cu
+++ b/lib/gpu/lal_yukawa.cu
@@ -38,22 +38,25 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -89,11 +92,11 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x*screening*rinv;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -104,9 +107,9 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
@@ -124,25 +127,28 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -178,11 +184,11 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x*screening*rinv;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -193,8 +199,8 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_yukawa.h b/lib/gpu/lal_yukawa.h
index 7d638d760e..51871a9728 100644
--- a/lib/gpu/lal_yukawa.h
+++ b/lib/gpu/lal_yukawa.h
@@ -72,7 +72,7 @@ class Yukawa : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp
index 46d4d64328..a447bb3889 100644
--- a/lib/gpu/lal_yukawa_colloid.cpp
+++ b/lib/gpu/lal_yukawa_colloid.cpp
@@ -133,10 +133,25 @@ double YukawaColloidT::host_memory_usage() const {
 template <class numtyp, class acctyp>
 void YukawaColloidT::compute(const int f_ago, const int inum_full,
                const int nall, double **host_x, int *host_type, int *ilist,
-               int *numj, int **firstneigh, const bool eflag, const bool vflag,
-               const bool eatom, const bool vatom, int &host_start,
-               const double cpu_time, bool &success, double *rad) {
+               int *numj, int **firstneigh, const bool eflag_in,
+               const bool vflag_in, const bool eatom, const bool vatom,
+               int &host_start, const double cpu_time, bool &success,
+               double *rad) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  this->set_kernel(eflag,vflag);
 
   // ------------------- Resize rad array --------------------------
 
@@ -177,8 +192,8 @@ void YukawaColloidT::compute(const int f_ago, const int inum_full,
   this->atom->add_x_data(host_x,host_type);
   this->add_rad_data();
 
-  this->loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=this->loop(eflag,vflag);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 }
@@ -187,14 +202,28 @@ void YukawaColloidT::compute(const int f_ago, const int inum_full,
 // Reneighbor on GPU and then compute per-atom densities
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall,
-                double **host_x, int *host_type, double *sublo,
+int** YukawaColloidT::compute(const int ago, const int inum_full,
+                const int nall, double **host_x, int *host_type, double *sublo,
                 double *subhi, tagint *tag, int **nspecial,
-                tagint **special, const bool eflag, const bool vflag,
+                tagint **special, const bool eflag_in, const bool vflag_in,
                 const bool eatom, const bool vatom, int &host_start,
                 int **ilist, int **jnum, const double cpu_time, bool &success,
                 double *rad) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  this->set_kernel(eflag,vflag);
 
   // ------------------- Resize rad array ----------------------------
 
@@ -240,8 +269,8 @@ int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall
   *ilist=this->nbor->host_ilist.begin();
   *jnum=this->nbor->host_acc.begin();
 
-  this->loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=this->loop(eflag,vflag);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 
@@ -252,20 +281,9 @@ int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall
 // Calculate per-atom energies and forces
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void YukawaColloidT::loop(const bool _eflag, const bool _vflag) {
+int YukawaColloidT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -273,8 +291,8 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &c_rad, &coeff, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &c_rad, &coeff, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom, &_kappa);
@@ -286,6 +304,7 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom, &_kappa);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class YukawaColloid<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu
index 30b458fec7..847ffa6d80 100644
--- a/lib/gpu/lal_yukawa_colloid.cu
+++ b/lib/gpu/lal_yukawa_colloid.cu
@@ -24,6 +24,10 @@ _texture_2d( pos_tex,int4);
 _texture( rad_tex,int2);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define rad_tex rad_
+#endif
+
 #else
 #define pos_tex x_
 #define rad_tex rad_
@@ -45,22 +49,25 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,11 +105,11 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x/kappa * screening;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -113,9 +120,9 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
@@ -134,25 +141,28 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -190,11 +200,11 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x/kappa * screening;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -205,8 +215,7 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_yukawa_colloid.h b/lib/gpu/lal_yukawa_colloid.h
index 607bc42321..a08248dd3a 100644
--- a/lib/gpu/lal_yukawa_colloid.h
+++ b/lib/gpu/lal_yukawa_colloid.h
@@ -114,7 +114,7 @@ class YukawaColloid : public BaseAtomic<numtyp, acctyp> {
  private:
   bool _shared_view;
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_yukawa_colloid_ext.cpp b/lib/gpu/lal_yukawa_colloid_ext.cpp
index 988d33bdd6..db86f91689 100644
--- a/lib/gpu/lal_yukawa_colloid_ext.cpp
+++ b/lib/gpu/lal_yukawa_colloid_ext.cpp
@@ -55,7 +55,7 @@ int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a,
   int init_ok=0;
   if (world_me==0)
     init_ok=YKCOLLMF.init(ntypes, cutsq, host_a, host_offset, special_lj,
-                          inum, nall, 300, maxspecial, cell_size, gpu_split,
+                          inum, nall, max_nbors, maxspecial, cell_size, gpu_split,
                           screen, kappa);
 
   YKCOLLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=YKCOLLMF.init(ntypes, cutsq, host_a, host_offset, special_lj,
-                            inum, nall, 300, maxspecial, cell_size, gpu_split,
+                            inum, nall, max_nbors, maxspecial, cell_size, gpu_split,
                             screen, kappa);
 
     YKCOLLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_yukawa_ext.cpp b/lib/gpu/lal_yukawa_ext.cpp
index 995694bdfd..cf2bf89e3d 100644
--- a/lib/gpu/lal_yukawa_ext.cpp
+++ b/lib/gpu/lal_yukawa_ext.cpp
@@ -55,7 +55,7 @@ int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa,
   int init_ok=0;
   if (world_me==0)
     init_ok=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj,
-                      inum, nall, 300, maxspecial, cell_size,
+                      inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen);
 
   YKMF.device->world_barrier();
@@ -73,7 +73,7 @@ int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj,
-                      inum, nall, 300, maxspecial, cell_size,
+                      inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen);
 
     YKMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_zbl.cpp b/lib/gpu/lal_zbl.cpp
index 2bf3369174..885f6f10bb 100644
--- a/lib/gpu/lal_zbl.cpp
+++ b/lib/gpu/lal_zbl.cpp
@@ -118,20 +118,9 @@ double ZBLT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void ZBLT::loop(const bool _eflag, const bool _vflag) {
+int ZBLT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -139,8 +128,8 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &coeff3,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &coeff3,
                           &_cut_globalsq, &_cut_innersq, &_cut_inner,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -154,6 +143,7 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class ZBL<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu
index 2539c0ddd7..09e1b4f6bb 100644
--- a/lib/gpu/lal_zbl.cu
+++ b/lib/gpu/lal_zbl.cu
@@ -95,17 +95,20 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -142,7 +145,7 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
                          coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
           e += coeff3[mtype].z;
@@ -151,7 +154,7 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
           }
           energy+=e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -162,9 +165,9 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
@@ -186,25 +189,28 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
     coeff2[tid]=coeff2_in[tid];
     coeff3[tid]=coeff3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -242,7 +248,7 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
                          coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
           e += coeff3[mtype].z;
@@ -251,7 +257,7 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
           }
           energy+=e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -262,8 +268,8 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_zbl.h b/lib/gpu/lal_zbl.h
index e205d326c6..af4f1b2eac 100644
--- a/lib/gpu/lal_zbl.h
+++ b/lib/gpu/lal_zbl.h
@@ -76,7 +76,7 @@ class ZBL : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_zbl_ext.cpp b/lib/gpu/lal_zbl_ext.cpp
index f15e814a50..ee7794af2d 100644
--- a/lib/gpu/lal_zbl_ext.cpp
+++ b/lib/gpu/lal_zbl_ext.cpp
@@ -58,7 +58,7 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1,
     init_ok=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
                        host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
                        cut_globalsq, cut_innersq, cut_inner,
-                       inum, nall, 300, maxspecial, cell_size, gpu_split, screen);
+                       inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen);
 
   ZBLMF.device->world_barrier();
   if (message)
@@ -77,7 +77,7 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1,
       init_ok=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
                          host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
                          cut_globalsq, cut_innersq, cut_inner,
-                         inum, nall, 300, maxspecial, cell_size, gpu_split, screen);
+                         inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen);
 
     ZBLMF.device->gpu_barrier();
     if (message)
diff --git a/python/install.py b/python/install.py
index 6765c33925..6e4c509f07 100644
--- a/python/install.py
+++ b/python/install.py
@@ -98,6 +98,12 @@ os.chdir(os.path.dirname(args.package))
 from distutils.core import setup
 from distutils.sysconfig import get_python_lib
 import site
+from sys import version_info
+
+if version_info.major >= 3:
+    pkgs = ['lammps', 'lammps.mliap']
+else:
+    pkgs = ['lammps']
 
 #Arguments common to global or user install -- everything but data_files
 setup_kwargs= dict(name="lammps",
@@ -107,7 +113,7 @@ setup_kwargs= dict(name="lammps",
         url="https://lammps.sandia.gov",
         description="LAMMPS Molecular Dynamics Python package",
         license="GPL",
-        packages=["lammps","lammps.mliap"],
+        packages=pkgs,
         )
 
 tryuser=False
diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py
index b1c8306617..48839273c5 100644
--- a/python/lammps/__init__.py
+++ b/python/lammps/__init__.py
@@ -1,4 +1,38 @@
+"""
+LAMMPS module global members:
+
+.. data:: __version__
+
+   Numerical representation of the LAMMPS version this
+   module was taken from.  Has the same format as the
+   result of :py:func:`lammps.version`.
+"""
+
 from .constants import *
 from .core import *
 from .data import *
 from .pylammps import *
+
+# convert module string version to numeric version
+def get_version_number():
+    from datetime import datetime
+    from sys import version_info
+    vstring = None
+    if version_info.major == 3 and version_info.minor >= 8:
+        from importlib.metadata import version
+        try:
+            vstring = version('lammps')
+        except: pass
+    else:
+        from pkg_resources import get_distribution
+        try:
+            vstring = get_distribution('lammps').version
+        except: pass
+
+    if not vstring:
+        return 0
+
+    d = datetime.strptime(vstring, "%d%b%Y")
+    return d.year*10000 + d.month*100 + d.day
+
+__version__ = get_version_number()
diff --git a/python/lammps/core.py b/python/lammps/core.py
index fe23fa587c..e13bf9585b 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -99,6 +99,7 @@ class lammps(object):
     #   so that LD_LIBRARY_PATH does not need to be set for regular install
     # fall back to loading with a relative path,
     #   typically requires LD_LIBRARY_PATH to be set appropriately
+    # guess shared library extension based on OS, if not inferred from actual file
 
     if any([f.startswith('liblammps') and f.endswith('.dylib')
             for f in os.listdir(modpath)]):
@@ -111,7 +112,13 @@ class lammps(object):
       lib_ext = ".dll"
       modpath = winpath
     else:
-      lib_ext = ".so"
+      import platform
+      if platform.system() == "Darwin":
+        lib_ext = ".dylib"
+      elif platform.system() == "Windows":
+        lib_ext = ".dll"
+      else:
+        lib_ext = ".so"
 
     if not self.lib:
       try:
@@ -279,15 +286,16 @@ class lammps(object):
     self.lib.lammps_fix_external_set_energy_global = [c_void_p, c_char_p, c_double]
     self.lib.lammps_fix_external_set_virial_global = [c_void_p, c_char_p, POINTER(c_double)]
 
-    # detect if Python is using version of mpi4py that can pass a communicator
-
+    # detect if Python is using a version of mpi4py that can pass communicators
+    # only needed if LAMMPS has been compiled with MPI support.
     self.has_mpi4py = False
-    try:
-      from mpi4py import __version__ as mpi4py_version
-      # tested to work with mpi4py versions 2 and 3
-      self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
-    except:
-      pass
+    if self.has_mpi_support:
+      try:
+        from mpi4py import __version__ as mpi4py_version
+        # tested to work with mpi4py versions 2 and 3
+        self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
+      except:
+        pass
 
     # if no ptr provided, create an instance of LAMMPS
     #   don't know how to pass an MPI communicator from PyPar
@@ -300,23 +308,27 @@ class lammps(object):
 
     if not ptr:
 
-      # with mpi4py v2, can pass MPI communicator to LAMMPS
+      # with mpi4py v2+, we can pass MPI communicators to LAMMPS
       # need to adjust for type of MPI communicator object
       # allow for int (like MPICH) or void* (like OpenMPI)
-      if self.has_mpi4py and self.has_mpi_support:
+      if self.has_mpi_support and self.has_mpi4py:
         from mpi4py import MPI
         self.MPI = MPI
 
       if comm:
-        if not self.has_mpi4py:
-          raise Exception('Python mpi4py version is not 2 or 3')
         if not self.has_mpi_support:
           raise Exception('LAMMPS not compiled with real MPI library')
+        if not self.has_mpi4py:
+          raise Exception('Python mpi4py version is not 2 or 3')
         if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int):
           MPI_Comm = c_int
         else:
           MPI_Comm = c_void_p
 
+        # Detect whether LAMMPS and mpi4py definitely use different MPI libs
+        if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support():
+          raise Exception('Inconsistent MPI library in LAMMPS and mpi4py')
+
         narg = 0
         cargs = None
         if cmdargs:
@@ -374,6 +386,13 @@ class lammps(object):
     self._installed_packages = None
     self._available_styles = None
 
+    # check if liblammps version matches the installed python module version
+    # but not for in-place usage, i.e. when the version is 0
+    import lammps
+    if lammps.__version__ > 0 and lammps.__version__ != self.lib.lammps_version(self.lmp):
+        raise(AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \
+                % (lammps.__version__, self.lib.lammps_version(self.lmp))))
+
     # add way to insert Python callback for fix external
     self.callback = {}
     self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
@@ -402,7 +421,7 @@ class lammps(object):
     :rtype: numpy_wrapper
     """
     if not self._numpy:
-      from .numpy import numpy_wrapper
+      from .numpy_wrapper import numpy_wrapper
       self._numpy = numpy_wrapper(self)
     return self._numpy
 
@@ -1598,7 +1617,7 @@ class lammps(object):
   def get_neighlist(self, idx):
     """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index
 
-    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.get_neighlist()>` if you want to use
+    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>` if you want to use
     NumPy arrays instead of ``c_int`` pointers.
 
     :param idx: index of neighbor list
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
new file mode 100644
index 0000000000..3ebc2e1bac
--- /dev/null
+++ b/python/lammps/formats.py
@@ -0,0 +1,190 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   http://lammps.sandia.gov, Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# LAMMPS output formats
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+import re
+
+class LogFile:
+  """Reads LAMMPS log files and extracts the thermo information
+
+  It supports both the default thermo output style (including custom) and multi.
+
+  :param filename: path to log file
+  :type  filename: str
+
+  :ivar runs: List of LAMMPS runs in log file. Each run is a dictionary with
+              thermo fields as keys, storing the values over time
+  :ivar errors: List of error lines in log file
+  """
+
+  STYLE_DEFAULT = 0
+  STYLE_MULTI   = 1
+
+  def __init__(self, filename):
+    alpha = re.compile(r'[a-df-zA-DF-Z]') # except e or E for floating-point numbers
+    kvpairs = re.compile(r'([a-zA-Z_0-9]+)\s+=\s*([0-9\.eE\-]+)')
+    style = LogFile.STYLE_DEFAULT
+    self.runs = []
+    self.errors = []
+    with open(filename, 'rt') as f:
+        in_thermo = False
+        in_data_section = False
+        for line in f:
+            if "ERROR" in line or "exited on signal" in line:
+                self.errors.append(line)
+            elif line.startswith('Step '):
+                in_thermo = True
+                in_data_section = True
+                keys = line.split()
+                current_run = {}
+                for k in keys:
+                    current_run[k] = []
+            elif line.startswith('---------------- Step'):
+                if not in_thermo:
+                   current_run = {'Step': [], 'CPU': []}
+                in_thermo = True
+                in_data_section = True
+                style = LogFile.STYLE_MULTI
+                str_step, str_cpu = line.strip('-\n').split('-----')
+                step = float(str_step.split()[1])
+                cpu  = float(str_cpu.split('=')[1].split()[0])
+                current_run["Step"].append(step)
+                current_run["CPU"].append(cpu)
+            elif line.startswith('Loop time of'):
+                in_thermo = False
+                self.runs.append(current_run)
+            elif in_thermo and in_data_section:
+                if style == LogFile.STYLE_DEFAULT:
+                    if alpha.search(line):
+                        continue
+
+                    for k, v in zip(keys, map(float, line.split())):
+                        current_run[k].append(v)
+                elif style == LogFile.STYLE_MULTI:
+                    if '=' not in line:
+                        in_data_section = False
+                        continue
+
+                    for k,v in kvpairs.findall(line):
+                        if k not in current_run:
+                            current_run[k] = [float(v)]
+                        else:
+                            current_run[k].append(float(v))
+
+
+class AvgChunkFile:
+  """Reads files generated by fix ave/chunk
+
+  :param filename: path to ave/chunk file
+  :type  filename: str
+
+  :ivar timesteps: List of timesteps stored in file
+  :ivar total_count: total count over time
+  :ivar chunks: List of chunks. Each chunk is a dictionary containing its ID, the coordinates, and the averaged quantities
+  """
+  def __init__(self, filename):
+    with open(filename, 'rt') as f:
+      timestep = None
+      chunks_read = 0
+
+      self.timesteps = []
+      self.total_count = []
+      self.chunks = []
+
+      for lineno, line in enumerate(f):
+        if lineno == 0:
+          if not line.startswith("# Chunk-averaged data for fix"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          parts = line.split()
+          self.fix_name = parts[5]
+          self.group_name = parts[8]
+          continue
+        elif lineno == 1:
+          if not line.startswith("# Timestep Number-of-chunks Total-count"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          continue
+        elif lineno == 2:
+          if not line.startswith("#"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          columns = line.split()[1:]
+          ndim = line.count("Coord")
+          compress = 'OrigID' in line
+          if ndim > 0:
+            coord_start = columns.index("Coord1")
+            coord_end   = columns.index("Coord%d" % ndim)
+            ncount_start = coord_end + 1
+            data_start = ncount_start + 1
+          else:
+            coord_start = None
+            coord_end = None
+            ncount_start = 2
+            data_start = 3
+          continue
+
+        parts = line.split()
+
+        if timestep is None:
+          timestep = int(parts[0])
+          num_chunks = int(parts[1])
+          total_count = float(parts[2])
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
+
+          for i in range(num_chunks):
+            self.chunks.append({
+              'coord' : [],
+              'ncount' : []
+            })
+        elif chunks_read < num_chunks:
+          chunk = int(parts[0])
+          ncount = float(parts[ncount_start])
+
+          if compress:
+            chunk_id = int(parts[1])
+          else:
+            chunk_id = chunk
+
+          current = self.chunks[chunk_id - 1]
+          current['id'] = chunk_id
+          current['ncount'].append(ncount)
+
+          if ndim > 0:
+            coord = tuple(map(float, parts[coord_start:coord_end+1]))
+            current['coord'].append(coord)
+
+          for i, data_column in list(enumerate(columns))[data_start:]:
+            value = float(parts[i])
+
+            if data_column in current:
+              current[data_column].append(value)
+            else:
+              current[data_column] = [value]
+
+          chunks_read += 1
+          assert (chunk == chunks_read)
+        else:
+          # do not support changing number of chunks
+          if not (num_chunks == int(parts[1])):
+            raise Exception("Currently, changing numbers of chunks are not supported.")
+
+          timestep = int(parts[0])
+          total_count = float(parts[2])
+          chunks_read = 0
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
diff --git a/python/lammps/numpy.py b/python/lammps/numpy_wrapper.py
similarity index 100%
rename from python/lammps/numpy.py
rename to python/lammps/numpy_wrapper.py
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 47a2a5a6ab..4bba9f5e94 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -400,6 +400,7 @@ class PyLammps(object):
       self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
     print("LAMMPS output is captured by PyLammps wrapper")
     self._cmd_history = []
+    self._enable_cmd_history = False
     self.runs = []
 
   def __del__(self):
@@ -434,6 +435,24 @@ class PyLammps(object):
     """
     self.lmp.file(file)
 
+  @property
+  def enable_cmd_history(self):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    return self._enable_cmd_history
+
+  @enable_cmd_history.setter
+  def enable_cmd_history(self, value):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    self._enable_cmd_history = (value == True)
+
   def write_script(self, filepath):
     """
     Write LAMMPS script file containing all commands executed up until now
@@ -445,18 +464,28 @@ class PyLammps(object):
       for cmd in self._cmd_history:
         print(cmd, file=f)
 
+  def clear_cmd_history(self):
+    """
+    Clear LAMMPS command history up to this point
+    """
+    self._cmd_history = []
+
   def command(self, cmd):
     """
     Execute LAMMPS command
 
-    All commands executed will be stored in a command history which can be
-    written to a file using :py:meth:`PyLammps.write_script()`
+    If :py:attr:`PyLammps.enable_cmd_history` is set to ``True``, commands executed
+    will be recorded. The entire command history can be written to a file using
+    :py:meth:`PyLammps.write_script()`. To clear the command history, use
+    :py:meth:`PyLammps.clear_cmd_history()`.
 
     :param cmd: command string that should be executed
     :type: cmd: string
     """
     self.lmp.command(cmd)
-    self._cmd_history.append(cmd)
+
+    if self.enable_cmd_history:
+      self._cmd_history.append(cmd)
 
   def run(self, *args, **kwargs):
     """
diff --git a/src/.gitignore b/src/.gitignore
index ebeb7076da..45ec71e485 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -204,6 +204,8 @@
 /pair_spin_dipole_long.h
 /pair_spin_exchange.cpp
 /pair_spin_exchange.h
+/pair_spin_exchange_biquadratic.cpp
+/pair_spin_exchange_biquadratic.h
 /pair_spin_magelec.cpp
 /pair_spin_magelec.h
 /pair_spin_neel.cpp
@@ -247,6 +249,8 @@
 /angle_fourier.h
 /angle_fourier_simple.cpp
 /angle_fourier_simple.h
+/angle_gaussian.cpp
+/angle_gaussian.h
 /angle_harmonic.cpp
 /angle_harmonic.h
 /angle_mm3.cpp
@@ -295,6 +299,8 @@
 /bond_fene.h
 /bond_fene_expand.cpp
 /bond_fene_expand.h
+/bond_gaussian.cpp
+/bond_gaussian.h
 /bond_gromos.cpp
 /bond_gromos.h
 /bond_harmonic.cpp
@@ -451,24 +457,30 @@
 /dump_atom_adios.h
 /dump_atom_gz.cpp
 /dump_atom_gz.h
-/dump_xyz_gz.cpp
-/dump_xyz_gz.h
+/dump_atom_zstd.cpp
+/dump_atom_zstd.h
 /dump_atom_mpiio.cpp
 /dump_atom_mpiio.h
 /dump_cfg_gz.cpp
 /dump_cfg_gz.h
 /dump_cfg_mpiio.cpp
 /dump_cfg_mpiio.h
+/dump_cfg_zstd.cpp
+/dump_cfg_zstd.h
 /dump_custom_adios.cpp
 /dump_custom_adios.h
 /dump_custom_gz.cpp
 /dump_custom_gz.h
 /dump_custom_mpiio.cpp
 /dump_custom_mpiio.h
+/dump_custom_zstd.cpp
+/dump_custom_zstd.h
 /dump_h5md.cpp
 /dump_h5md.h
 /dump_local_gz.cpp
 /dump_local_gz.h
+/dump_local_zstd.cpp
+/dump_local_zstd.h
 /dump_netcdf.cpp
 /dump_netcdf.h
 /dump_netcdf_mpiio.cpp
@@ -477,8 +489,12 @@
 /dump_vtk.h
 /dump_xtc.cpp
 /dump_xtc.h
+/dump_xyz_gz.cpp
+/dump_xyz_gz.h
 /dump_xyz_mpiio.cpp
 /dump_xyz_mpiio.h
+/dump_xyz_zstd.cpp
+/dump_xyz_zstd.h
 /dynamical_matrix.cpp
 /dynamical_matrix.h
 /ewald.cpp
@@ -533,6 +549,8 @@
 /fix_efield.h
 /fix_electron_stopping.cpp
 /fix_electron_stopping.h
+/fix_electron_stopping_fit.cpp
+/fix_electron_stopping_fit.h
 /fix_eos_cv.cpp
 /fix_eos_cv.h
 /fix_eos_table.cpp
@@ -736,6 +754,12 @@
 /fix_store_kim.h
 /fix_temp_rescale_eff.cpp
 /fix_temp_rescale_eff.h
+/fix_tgnh_drude.cpp
+/fix_tgnh_drude.h
+/fix_tgnpt_drude.cpp
+/fix_tgnpt_drude.h
+/fix_tgnvt_drude.cpp
+/fix_tgnvt_drude.h
 /fix_thermal_conductivity.cpp
 /fix_thermal_conductivity.h
 /fix_ti_rs.cpp
@@ -886,6 +910,8 @@
 /pair_coul_slater_cut.h
 /pair_coul_slater_long.cpp
 /pair_coul_slater_long.h
+/pair_coul_tt.cpp
+/pair_coul_tt.h
 /pair_dipole_cut.cpp
 /pair_dipole_cut.h
 /pair_dipole_sf.cpp
@@ -906,8 +932,8 @@
 /pair_eam_cd.h
 /pair_eam_fs.cpp
 /pair_eam_fs.h
-/fix_electron_stopping.cpp
-/fix_electron_stopping.h
+/pair_eam_he.cpp
+/pair_eam_he.h
 /pair_lebedeva_z.cpp
 /pair_lebedeva_z.h
 /pair_lj_expand_coul_long.cpp
@@ -1112,6 +1138,8 @@
 /pair_tri_lj.h
 /pair_yukawa_colloid.cpp
 /pair_yukawa_colloid.h
+/pair_wf_cut.cpp
+/pair_wf_cut.h
 /pair_momb.cpp
 /pair_momb.h
 /pppm.cpp
@@ -1387,3 +1415,5 @@
 /pair_smtbq.h
 /pair_vashishta*.cpp
 /pair_vashishta*.h
+/zstd_file_writer.cpp
+/zstd_file_writer.h
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index 62d079b322..e393566b2f 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -226,6 +226,6 @@ void ComputeBodyLocal::reallocate(int n)
 
 double ComputeBodyLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index a43af733ed..63df8d2a5c 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -59,6 +59,7 @@ FixWallBodyPolygon::FixWallBodyPolygon(LAMMPS *lmp, int narg, char **arg) :
 
   restart_peratom = 1;
   create_attribute = 1;
+  wallstyle = -1;
 
   // wall/particle coefficients
 
@@ -96,7 +97,7 @@ FixWallBodyPolygon::FixWallBodyPolygon(LAMMPS *lmp, int narg, char **arg) :
     lo = hi = 0.0;
     cylradius = utils::numeric(FLERR,arg[iarg+1],false,lmp);
     iarg += 2;
-  }
+  } else error->all(FLERR,fmt::format("Unknown wall style {}",arg[iarg]));
 
   // check for trailing keyword/values
 
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 8c9ea7a1fe..45edf28c98 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum{XPLANE=0,YPLANE=1,ZPLANE};    // XYZ PLANE need to be 0,1,2
+enum{XPLANE=0,YPLANE=1,ZPLANE=2};    // XYZ PLANE need to be 0,1,2
 enum{HOOKE,HOOKE_HISTORY};
 
 enum {INVALID=0,NONE=1,VERTEX=2};
@@ -59,6 +59,7 @@ FixWallBodyPolyhedron::FixWallBodyPolyhedron(LAMMPS *lmp, int narg, char **arg)
 
   restart_peratom = 1;
   create_attribute = 1;
+  wallstyle = -1;
 
   // wall/particle coefficients
 
@@ -98,7 +99,7 @@ FixWallBodyPolyhedron::FixWallBodyPolyhedron(LAMMPS *lmp, int narg, char **arg)
     if (strcmp(arg[iarg+2],"NULL") == 0) hi = BIG;
     else hi = utils::numeric(FLERR,arg[iarg+2],false,lmp);
     iarg += 3;
-  }
+  } else error->all(FLERR,fmt::format("Unknown wall style {}",arg[iarg]));
 
   // check for trailing keyword/values
 
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 6b18c603d9..fa8f7fed3e 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -569,6 +569,10 @@ void PairBodyRoundedPolygon::body2space(int i)
     memory->grow(edge,edmax,5,"pair:edge");
   }
 
+  if ((body_num_edges > 0) && (edge_ends == nullptr))
+    error->one(FLERR,fmt::format("Inconsistent edge data for body of atom {}",
+                                 atom->tag[i]));
+
   for (int m = 0; m < body_num_edges; m++) {
     edge[nedge][0] = static_cast<int>(edge_ends[2*m+0]);
     edge[nedge][1] = static_cast<int>(edge_ends[2*m+1]);
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index 1d531303f9..3dbca5be7a 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -556,6 +556,10 @@ void PairBodyRoundedPolyhedron::body2space(int i)
     memory->grow(edge,edmax,6,"pair:edge");
   }
 
+  if ((body_num_edges > 0) && (edge_ends == nullptr))
+    error->one(FLERR,fmt::format("Inconsistent edge data for body of atom {}",
+                                 atom->tag[i]));
+
   for (int m = 0; m < body_num_edges; m++) {
     edge[nedge][0] = static_cast<int>(edge_ends[2*m+0]);
     edge[nedge][1] = static_cast<int>(edge_ends[2*m+1]);
@@ -579,6 +583,10 @@ void PairBodyRoundedPolyhedron::body2space(int i)
     memory->grow(face,facmax,MAX_FACE_SIZE,"pair:face");
   }
 
+  if ((body_num_faces > 0) && (face_pts == nullptr))
+    error->one(FLERR,fmt::format("Inconsistent face data for body of atom {}",
+                                 atom->tag[i]));
+
   for (int m = 0; m < body_num_faces; m++) {
     for (int k = 0; k < MAX_FACE_SIZE; k++)
       face[nface][k] = static_cast<int>(face_pts[MAX_FACE_SIZE*m+k]);
diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp
index 30d46f9ee6..b20099a24b 100644
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@@ -17,18 +17,17 @@
 
 #include "dihedral_class2.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "update.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
-
+#include "neighbor.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp
index 665c34fe50..ad2cd66f95 100644
--- a/src/COLLOID/fix_wall_colloid.cpp
+++ b/src/COLLOID/fix_wall_colloid.cpp
@@ -153,7 +153,7 @@ void FixWallColloid::wall_particle(int m, int which, double coord)
       if (evflag) {
         if (side < 0) vn = -fwall*delta;
         else vn = fwall*delta;
-        v_tally(dim, i, vn);
+        v_tally(dim,i,vn);
       }
     }
 
diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp
index 73d1302694..f71ad922a0 100644
--- a/src/COLLOID/pair_colloid.cpp
+++ b/src/COLLOID/pair_colloid.cpp
@@ -473,6 +473,7 @@ double PairColloid::single(int /*i*/, int /*j*/, int itype, int jtype, double rs
   double K[9],h[4],g[4];
   double r,r2inv,r6inv,forcelj,c1,c2,phi,fR,dUR,dUA;
 
+  phi = 0.0;
   switch (form[itype][jtype]) {
   case SMALL_SMALL:
     r2inv = 1.0/rsq;
diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index 1fefb01d42..49b7eeda57 100755
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -30,6 +30,16 @@ action () {
 
 action fix_gpu.cpp
 action fix_gpu.h
+action fix_nve_gpu.h
+action fix_nve_gpu.cpp
+action fix_nh_gpu.h
+action fix_nh_gpu.cpp
+action fix_nvt_gpu.h
+action fix_nvt_gpu.cpp
+action fix_npt_gpu.h
+action fix_npt_gpu.cpp
+action fix_nve_asphere_gpu.h fix_nve_asphere.h
+action fix_nve_asphere_gpu.cpp fix_nve_asphere.cpp
 action gpu_extra.h
 action pair_beck_gpu.cpp
 action pair_beck_gpu.h
@@ -83,6 +93,8 @@ action pair_lj96_cut_gpu.cpp
 action pair_lj96_cut_gpu.h
 action pair_lj_charmm_coul_long_gpu.cpp pair_lj_charmm_coul_long.cpp
 action pair_lj_charmm_coul_long_gpu.h pair_lj_charmm_coul_long.cpp
+action pair_lj_charmm_coul_charmm_gpu.cpp pair_lj_charmm_coul_charmm.cpp
+action pair_lj_charmm_coul_charmm_gpu.h pair_lj_charmm_coul_charmm.cpp
 action pair_lj_class2_coul_long_gpu.cpp pair_lj_class2_coul_long.cpp
 action pair_lj_class2_coul_long_gpu.h pair_lj_class2_coul_long.cpp
 action pair_lj_class2_gpu.cpp pair_lj_class2.cpp
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 8f88dfd61d..9fc3e67e5c 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -15,6 +15,7 @@
 #include <cstring>
 
 #include "atom.h"
+#include "comm.h"
 #include "force.h"
 #include "pair.h"
 #include "pair_hybrid.h"
@@ -31,21 +32,28 @@
 #include "citeme.h"
 #include "error.h"
 
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
 enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH};
 
-extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
-                           const int first_gpu, const int last_gpu,
-                           const int gpu_mode, const double particle_split,
-                           const int nthreads, const int t_per_atom,
-                           const double cell_size, char *opencl_flags,
+extern int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                           const int first_gpu_id, const int gpu_mode,
+                           const double particle_split, const int t_per_atom,
+                           const double cell_size, char *opencl_args,
+                           const int ocl_platform, char *device_type_flags,
                            const int block_pair);
 extern void lmp_clear_device();
 extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
+                             double **vatom, double *virial, double &ecoul,
+                             int &err_flag);
+extern double lmp_gpu_update_bin_size(const double subx, const double suby,
+                                      const double subz, const int nlocal,
+                                      const double cut);
 
 static const char cite_gpu_package[] =
   "GPU package (short-range, long-range and three-body potentials):\n\n"
@@ -105,22 +113,27 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
 
   if (narg < 4) error->all(FLERR,"Illegal package gpu command");
 
+  // If ngpu is 0, autoset ngpu to the number of devices per node matching
+  // best device
   int ngpu = atoi(arg[3]);
-  if (ngpu <= 0) error->all(FLERR,"Illegal package gpu command");
-  int first_gpu = 0;
-  int last_gpu = ngpu-1;
+  if (ngpu < 0) error->all(FLERR,"Illegal package gpu command");
+
+  // Negative value indicate GPU package should find the best device ID
+  int first_gpu_id = -1;
 
   // options
 
   _gpu_mode = GPU_NEIGH;
   _particle_split = 1.0;
-  int nthreads = 1;
+  int nthreads = 0;
   int newtonflag = 0;
   int threads_per_atom = -1;
   double binsize = 0.0;
-  char *opencl_flags = nullptr;
+  char *opencl_args = nullptr;
   int block_pair = -1;
   int pair_only_flag = 0;
+  int ocl_platform = -1;
+  char *device_type_flags = nullptr;
 
   int iarg = 4;
   while (iarg < narg) {
@@ -149,22 +162,25 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal package GPU command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"gpuID") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal package gpu command");
-      first_gpu = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      last_gpu = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      iarg += 3;
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
+      first_gpu_id = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     } else if (strcmp(arg[iarg],"tpa") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
       threads_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"nthreads") == 0) {
+    } else if (strcmp(arg[iarg],"omp") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
       nthreads = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nthreads < 1) error->all(FLERR,"Illegal fix GPU command");
+      if (nthreads < 0) error->all(FLERR,"Illegal fix GPU command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"device") == 0) {
+    } else if (strcmp(arg[iarg],"platform") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
-      opencl_flags = arg[iarg+1];
+      ocl_platform = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"device_type") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
+      device_type_flags = arg[iarg+1];
       iarg += 2;
     } else if (strcmp(arg[iarg],"blocksize") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
@@ -176,12 +192,21 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"on") == 0) pair_only_flag = 1;
       else error->all(FLERR,"Illegal package gpu command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"ocl_args") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
+      opencl_args = arg[iarg+1];
+      iarg += 2;
     } else error->all(FLERR,"Illegal package gpu command");
   }
 
-  #ifndef _OPENMP
+  #if (LAL_USE_OMP == 0)
   if (nthreads > 1)
     error->all(FLERR,"No OpenMP support compiled in");
+  #else
+  if (nthreads > 0) {
+    omp_set_num_threads(nthreads);
+    comm->nthreads = nthreads;
+  }
   #endif
 
   // set newton pair flag
@@ -207,10 +232,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
   // change binsize default (0.0) to -1.0 used by GPU lib
 
   if (binsize == 0.0) binsize = -1.0;
-  int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
-                                 _gpu_mode, _particle_split, nthreads,
-                                 threads_per_atom, binsize, opencl_flags,
-                                 block_pair);
+  _binsize = binsize;
+  int gpu_flag = lmp_init_device(universe->uworld, world, ngpu, first_gpu_id,
+                                 _gpu_mode, _particle_split, threads_per_atom,
+                                 binsize, opencl_args, ocl_platform,
+                                 device_type_flags, block_pair);
   GPU_EXTRA::check_flag(gpu_flag,error,world);
 }
 
@@ -244,7 +270,7 @@ void FixGPU::init()
 
   // give a warning if no pair style is defined
 
-  if (!force->pair)
+  if (!force->pair && (comm->me == 0))
     error->warning(FLERR,"Using package gpu without any pair style defined");
 
   // make sure fdotr virial is not accumulated multiple times
@@ -267,7 +293,7 @@ void FixGPU::init()
 void FixGPU::setup(int vflag)
 {
   if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
-    if (neighbor->exclude_setting()!=0)
+    if (neighbor->exclude_setting() != 0)
       error->all(FLERR,
                  "Cannot use neigh_modify exclude with GPU neighbor builds");
 
@@ -296,9 +322,15 @@ void FixGPU::post_force(int /* vflag */)
   timer->stamp();
   double lvirial[6];
   for (int i = 0; i < 6; i++) lvirial[i] = 0.0;
+  int err_flag;
   double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom,
                                  force->pair->vatom, lvirial,
-                                 force->pair->eng_coul);
+                                 force->pair->eng_coul, err_flag);
+  if (err_flag) {
+    if (err_flag==1)
+      error->one(FLERR,
+        "Too many neighbors on GPU. Use neigh_modify one to increase limit.");
+  }
 
   force->pair->eng_vdwl += my_eng;
   force->pair->virial[0] += lvirial[0];
@@ -335,3 +367,12 @@ double FixGPU::memory_usage()
   return bytes;
 }
 
+double FixGPU::binsize(const double subx, const double suby,
+                       const double subz, const int nlocal,
+                       const double cut) {
+  if (_binsize > 0.0) return _binsize;
+  else if (_gpu_mode == GPU_FORCE || comm->cutghostuser)
+    return cut * 0.5;
+  else
+    return lmp_gpu_update_bin_size(subx, suby, subz, nlocal, cut);
+}
diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h
index ba0b4c83cb..29a0907915 100644
--- a/src/GPU/fix_gpu.h
+++ b/src/GPU/fix_gpu.h
@@ -37,10 +37,14 @@ class FixGPU : public Fix {
   void post_force_respa(int, int, int);
   double memory_usage();
 
+  double binsize(const double subx, const double suby,
+                 const double subz, const int nlocal, const double cut);
+
  private:
   int _gpu_mode;
   int _nlevels_respa;
   double _particle_split;
+  double _binsize;
 };
 
 }
@@ -78,4 +82,11 @@ E: Cannot use neigh_modify exclude with GPU neighbor builds
 This is a current limitation of the GPU implementation
 in LAMMPS.
 
+E: Too many neighbors on GPU. Use neigh_modify one to increase limit.
+
+The expected maximum number of neighbors is determined in the GPU package
+automatically. This error means the actual number of neighbors is exceeding
+the expected value. Use neigh_modify one command to increase GPU allocations
+(e.g. doubling this value doubles the GPU allocation).
+
 */
diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp
new file mode 100644
index 0000000000..8b57289a50
--- /dev/null
+++ b/src/GPU/fix_nh_gpu.cpp
@@ -0,0 +1,552 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "fix_nh_gpu.h"
+
+#include "atom.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "gpu_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cstring>
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define TILTMAX 1.5
+
+enum{NOBIAS,BIAS};
+enum{ISO,ANISO,TRICLINIC};
+
+typedef struct { double x,y,z; } dbl3_t;
+
+/* ----------------------------------------------------------------------
+   NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
+ ---------------------------------------------------------------------- */
+
+FixNHGPU::FixNHGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNH(lmp, narg, arg)
+{
+  _dtfm = 0;
+  _nlocal3 = 0;
+  _nlocal_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNHGPU::~FixNHGPU()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNHGPU::setup(int vflag)
+{
+  FixNH::setup(vflag);
+  if (strstr(update->integrate_style,"respa"))
+    _respa_on = 1;
+  else
+    _respa_on = 0;
+  reset_dt();
+}
+
+/* ----------------------------------------------------------------------
+   change box size
+   remap all atoms or dilate group atoms depending on allremap flag
+   if rigid bodies exist, scale rigid body centers-of-mass
+------------------------------------------------------------------------- */
+
+void FixNHGPU::remap()
+{
+  if (_respa_on) { FixNH::remap(); return; }
+
+  double oldlo,oldhi;
+  double expfac;
+
+  dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  double *h = domain->h;
+
+  // omega is not used, except for book-keeping
+
+  for (int i = 0; i < 6; i++) omega[i] += dto*omega_dot[i];
+
+  // convert pertinent atoms and rigid bodies to lamda coords
+  const double hi0 = domain->h_inv[0];
+  const double hi1 = domain->h_inv[1];
+  const double hi2 = domain->h_inv[2];
+  const double hi3 = domain->h_inv[3];
+  const double hi4 = domain->h_inv[4];
+  const double hi5 = domain->h_inv[5];
+  const double b0 = domain->boxlo[0];
+  const double b1 = domain->boxlo[1];
+  const double b2 = domain->boxlo[2];
+
+  if (allremap) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      const double d0 = x[i].x - b0;
+      const double d1 = x[i].y - b1;
+      const double d2 = x[i].z - b2;
+      x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
+      x[i].y = hi1*d1 + hi3*d2;
+      x[i].z = hi2*d2;
+    }
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & dilate_group_bit) {
+        const double d0 = x[i].x - b0;
+        const double d1 = x[i].y - b1;
+        const double d2 = x[i].z - b2;
+        x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
+        x[i].y = hi1*d1 + hi3*d2;
+        x[i].z = hi2*d2;
+      }
+    }
+  }
+
+  if (nrigid)
+    for (int i = 0; i < nrigid; i++)
+      modify->fix[rfix[i]]->deform(0);
+
+  // reset global and local box to new size/shape
+
+  // this operation corresponds to applying the
+  // translate and scale operations
+  // corresponding to the solution of the following ODE:
+  //
+  // h_dot = omega_dot * h
+  //
+  // where h_dot, omega_dot and h are all upper-triangular
+  // 3x3 tensors. In Voigt notation, the elements of the
+  // RHS product tensor are:
+  // h_dot = [0*0, 1*1, 2*2, 1*3+3*2, 0*4+5*3+4*2, 0*5+5*1]
+  //
+  // Ordering of operations preserves time symmetry.
+
+  double dto2 = dto/2.0;
+  double dto4 = dto/4.0;
+  double dto8 = dto/8.0;
+
+  // off-diagonal components, first half
+
+  if (pstyle == TRICLINIC) {
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+
+    if (p_flag[3]) {
+      expfac = exp(dto4*omega_dot[1]);
+      h[3] *= expfac;
+      h[3] += dto2*(omega_dot[3]*h[2]);
+      h[3] *= expfac;
+    }
+
+    if (p_flag[5]) {
+      expfac = exp(dto4*omega_dot[0]);
+      h[5] *= expfac;
+      h[5] += dto2*(omega_dot[5]*h[1]);
+      h[5] *= expfac;
+    }
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+  }
+
+  // scale diagonal components
+  // scale tilt factors with cell, if set
+
+  if (p_flag[0]) {
+    oldlo = domain->boxlo[0];
+    oldhi = domain->boxhi[0];
+    expfac = exp(dto*omega_dot[0]);
+    domain->boxlo[0] = (oldlo-fixedpoint[0])*expfac + fixedpoint[0];
+    domain->boxhi[0] = (oldhi-fixedpoint[0])*expfac + fixedpoint[0];
+  }
+
+  if (p_flag[1]) {
+    oldlo = domain->boxlo[1];
+    oldhi = domain->boxhi[1];
+    expfac = exp(dto*omega_dot[1]);
+    domain->boxlo[1] = (oldlo-fixedpoint[1])*expfac + fixedpoint[1];
+    domain->boxhi[1] = (oldhi-fixedpoint[1])*expfac + fixedpoint[1];
+    if (scalexy) h[5] *= expfac;
+  }
+
+  if (p_flag[2]) {
+    oldlo = domain->boxlo[2];
+    oldhi = domain->boxhi[2];
+    expfac = exp(dto*omega_dot[2]);
+    domain->boxlo[2] = (oldlo-fixedpoint[2])*expfac + fixedpoint[2];
+    domain->boxhi[2] = (oldhi-fixedpoint[2])*expfac + fixedpoint[2];
+    if (scalexz) h[4] *= expfac;
+    if (scaleyz) h[3] *= expfac;
+  }
+
+  // off-diagonal components, second half
+
+  if (pstyle == TRICLINIC) {
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+
+    if (p_flag[3]) {
+      expfac = exp(dto4*omega_dot[1]);
+      h[3] *= expfac;
+      h[3] += dto2*(omega_dot[3]*h[2]);
+      h[3] *= expfac;
+    }
+
+    if (p_flag[5]) {
+      expfac = exp(dto4*omega_dot[0]);
+      h[5] *= expfac;
+      h[5] += dto2*(omega_dot[5]*h[1]);
+      h[5] *= expfac;
+    }
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+
+  }
+
+  domain->yz = h[3];
+  domain->xz = h[4];
+  domain->xy = h[5];
+
+  // tilt factor to cell length ratio can not exceed TILTMAX in one step
+
+  if (domain->yz < -TILTMAX*domain->yprd ||
+      domain->yz > TILTMAX*domain->yprd ||
+      domain->xz < -TILTMAX*domain->xprd ||
+      domain->xz > TILTMAX*domain->xprd ||
+      domain->xy < -TILTMAX*domain->xprd ||
+      domain->xy > TILTMAX*domain->xprd)
+    error->all(FLERR,"Fix npt/nph has tilted box too far in one step - "
+               "periodic cell is too far from equilibrium state");
+
+  domain->set_global_box();
+  domain->set_local_box();
+
+  // convert pertinent atoms and rigid bodies back to box coords
+  const double h0 = domain->h[0];
+  const double h1 = domain->h[1];
+  const double h2 = domain->h[2];
+  const double h3 = domain->h[3];
+  const double h4 = domain->h[4];
+  const double h5 = domain->h[5];
+  const double nb0 = domain->boxlo[0];
+  const double nb1 = domain->boxlo[1];
+  const double nb2 = domain->boxlo[2];
+
+  if (allremap) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
+      x[i].y = h1*x[i].y + h3*x[i].z + nb1;
+      x[i].z = h2*x[i].z + nb2;
+    }
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & dilate_group_bit) {
+        x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
+        x[i].y = h1*x[i].y + h3*x[i].z + nb1;
+        x[i].z = h2*x[i].z + nb2;
+      }
+    }
+  }
+
+  if (nrigid)
+    for (int i = 0; i < nrigid; i++)
+      modify->fix[rfix[i]]->deform(1);
+}
+
+/* ----------------------------------------------------------------------
+   2nd half of Verlet update
+------------------------------------------------------------------------- */
+
+void FixNHGPU::final_integrate() {
+  if (neighbor->ago == 0 && _respa_on == 0) reset_dt();
+  FixNH::final_integrate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNHGPU::reset_dt()
+{
+  if (_respa_on) { FixNH::reset_dt(); return; }
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+  dthalf = 0.5 * update->dt;
+  dt4 = 0.25 * update->dt;
+  dt8 = 0.125 * update->dt;
+  dto = dthalf;
+
+  if (pstat_flag)
+    pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain);
+
+  if (tstat_flag)
+    tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain);
+
+  const int * const mask = atom->mask;
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (nlocal > _nlocal_max) {
+    if (_nlocal_max) memory->destroy(_dtfm);
+    _nlocal_max = static_cast<int>(1.20 * nlocal);
+    memory->create(_dtfm, _nlocal_max * 3, "fix_nh_gpu:dtfm");
+  }
+
+  _nlocal3 = nlocal * 3;
+
+  if (igroup == 0) {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++) {
+        const double dtfir = dtf / rmass[i];
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+      }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++) {
+        const double dtfim = dtf / mass[type[i]];
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+      }
+    }
+  } else {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          const double dtfir = dtf / rmass[i];
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          const double dtfim = dtf / mass[type[i]];
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform half-step barostat scaling of velocities
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nh_v_press()
+{
+  if (pstyle == TRICLINIC || which == BIAS || _respa_on) {
+    FixNH::nh_v_press();
+    return;
+  }
+
+  dbl3_t * _noalias const v = (dbl3_t *)atom->v[0];
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double f0 = exp(-dt4*(omega_dot[0]+mtk_term2));
+  double f1 = exp(-dt4*(omega_dot[1]+mtk_term2));
+  double f2 = exp(-dt4*(omega_dot[2]+mtk_term2));
+  f0 *= f0;
+  f1 *= f1;
+  f2 *= f2;
+
+  if (igroup == 0) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      v[i].x *= f0;
+      v[i].y *= f1;
+      v[i].z *= f2;
+    }
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        v[i].x *= f0;
+        v[i].y *= f1;
+        v[i].z *= f2;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform half-step update of velocities
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nve_v()
+{
+  if (_respa_on) { FixNH::nve_v(); return; }
+
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+  #pragma omp parallel for simd schedule(static)
+  #elif (LAL_USE_OMP_SIMD == 1)
+  #pragma omp simd
+  #endif
+  for (int i = 0; i < _nlocal3; i++)
+    v[i] += _dtfm[i] * f[i];
+}
+
+/* ----------------------------------------------------------------------
+   perform full-step update of positions
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nve_x()
+{
+  if (_respa_on) { FixNH::nve_x(); return; }
+
+  double * _noalias const x = atom->x[0];
+  double * _noalias const v = atom->v[0];
+
+  // x update by full step only for atoms in group
+
+  if (igroup == 0) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++)
+      x[i] += dtv * v[i];
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++) {
+      if (_dtfm[i] != 0.0)
+        x[i] += dtv * v[i];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform half-step thermostat scaling of velocities
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nh_v_temp()
+{
+  if (which == BIAS || _respa_on) {
+    FixNH::nh_v_temp();
+    return;
+  }
+
+  double * _noalias const v = atom->v[0];
+
+  if (igroup == 0) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++)
+        v[i] *= factor_eta;
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++) {
+      if (_dtfm[i] != 0.0)
+        v[i] *= factor_eta;
+    }
+  }
+}
+
+double FixNHGPU::memory_usage()
+{
+  return FixNH::memory_usage() + _nlocal_max * 3 * sizeof(double);
+}
diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h
new file mode 100644
index 0000000000..edd210e813
--- /dev/null
+++ b/src/GPU/fix_nh_gpu.h
@@ -0,0 +1,164 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifndef LMP_FIX_NH_GPU_H
+#define LMP_FIX_NH_GPU_H
+
+#include "fix_nh.h"
+
+namespace LAMMPS_NS {
+
+class FixNHGPU : public FixNH {
+ public:
+  FixNHGPU(class LAMMPS *, int, char **);
+  virtual ~FixNHGPU();
+  virtual void setup(int vflag);
+  void reset_dt();
+  virtual void final_integrate();
+  virtual double memory_usage();
+
+ protected:
+  double *_dtfm;
+  int _nlocal3, _nlocal_max, _respa_on;
+
+  virtual void remap();
+  virtual void nve_x();
+  virtual void nve_v();
+  virtual void nh_v_press();
+  virtual void nh_v_temp();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Target temperature for fix nvt/npt/nph cannot be 0.0
+
+Self-explanatory.
+
+E: Invalid fix nvt/npt/nph command for a 2d simulation
+
+Cannot control z dimension in a 2d model.
+
+E: Fix nvt/npt/nph dilate group ID does not exist
+
+Self-explanatory.
+
+E: Invalid fix nvt/npt/nph command pressure settings
+
+If multiple dimensions are coupled, those dimensions must be
+specified.
+
+E: Cannot use fix nvt/npt/nph on a non-periodic dimension
+
+When specifying a diagonal pressure component, the dimension must be
+periodic.
+
+E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension
+
+When specifying an off-diagonal pressure component, the 2nd of the two
+dimensions must be periodic.  E.g. if the xy component is specified,
+then the y dimension must be periodic.
+
+E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension
+
+The 2nd dimension in the barostatted tilt factor must be periodic.
+
+E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension
+
+The 2nd dimension in the barostatted tilt factor must be periodic.
+
+E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension
+
+The 2nd dimension in the barostatted tilt factor must be periodic.
+
+E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling
+
+Self-explanatory.
+
+E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling
+
+Self-explanatory.
+
+E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling
+
+Self-explanatory.
+
+E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box
+
+Only triclinic boxes can be used with off-diagonal pressure components.
+See the region prism command for details.
+
+E: Invalid fix nvt/npt/nph pressure settings
+
+Settings for coupled dimensions must be the same.
+
+E: Fix nvt/npt/nph damping parameters must be > 0.0
+
+Self-explanatory.
+
+E: Cannot use fix npt and fix deform on same component of stress tensor
+
+This would be changing the same box dimension twice.
+
+E: Temperature ID for fix nvt/npt does not exist
+
+Self-explanatory.
+
+E: Pressure ID for fix npt/nph does not exist
+
+Self-explanatory.
+
+E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state
+
+Self-explanatory.  The change in the box tilt is too extreme
+on a short timescale.
+
+E: Could not find fix_modify temperature ID
+
+The compute ID for computing temperature does not exist.
+
+E: Fix_modify temperature ID does not compute temperature
+
+The compute ID assigned to the fix must compute temperature.
+
+W: Temperature for fix modify is not for group all
+
+The temperature compute is being used with a pressure calculation
+which does operate on group all, so this may be inconsistent.
+
+E: Pressure ID for fix modify does not exist
+
+Self-explanatory.
+
+E: Could not find fix_modify pressure ID
+
+The compute ID for computing pressure does not exist.
+
+E: Fix_modify pressure ID does not compute pressure
+
+The compute ID assigned to the fix must compute pressure.
+
+*/
diff --git a/src/GPU/fix_npt_gpu.cpp b/src/GPU/fix_npt_gpu.cpp
new file mode 100644
index 0000000000..2ba0be29e0
--- /dev/null
+++ b/src/GPU/fix_npt_gpu.cpp
@@ -0,0 +1,68 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "fix_npt_gpu.h"
+#include "modify.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixNPTGPU::FixNPTGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNHGPU(lmp, narg, arg)
+{
+  if (!tstat_flag)
+    error->all(FLERR,"Temperature control must be used with fix npt/omp");
+  if (!pstat_flag)
+    error->all(FLERR,"Pressure control must be used with fix npt/omp");
+
+  // create a new compute temp style
+  // id = fix-ID + temp
+  // compute group = all since pressure is always global (group all)
+  // and thus its KE/temperature contribution should use group all
+
+  int n = strlen(id) + 6;
+  id_temp = new char[n];
+  strcpy(id_temp,id);
+  strcat(id_temp,"_temp");
+
+  char **newarg = new char*[3];
+  newarg[0] = id_temp;
+  newarg[1] = (char *) "all";
+  newarg[2] = (char *) "temp";
+
+  modify->add_compute(3,newarg);
+  delete [] newarg;
+  tcomputeflag = 1;
+
+  // create a new compute pressure style
+  // id = fix-ID + press, compute group = all
+  // pass id_temp as 4th arg to pressure constructor
+
+  n = strlen(id) + 7;
+  id_press = new char[n];
+  strcpy(id_press,id);
+  strcat(id_press,"_press");
+
+  newarg = new char*[4];
+  newarg[0] = id_press;
+  newarg[1] = (char *) "all";
+  newarg[2] = (char *) "pressure";
+  newarg[3] = id_temp;
+  modify->add_compute(4,newarg);
+  delete [] newarg;
+  pcomputeflag = 1;
+}
diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h
new file mode 100644
index 0000000000..2684935fe5
--- /dev/null
+++ b/src/GPU/fix_npt_gpu.h
@@ -0,0 +1,52 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(npt/gpu,FixNPTGPU)
+
+#else
+
+#ifndef LMP_FIX_NPT_GPU_H
+#define LMP_FIX_NPT_GPU_H
+
+#include "fix_nh_gpu.h"
+
+namespace LAMMPS_NS {
+
+class FixNPTGPU : public FixNHGPU {
+ public:
+  FixNPTGPU(class LAMMPS *, int, char **);
+  ~FixNPTGPU() {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Temperature control must be used with fix npt
+
+Self-explanatory.
+
+E: Pressure control must be used with fix npt
+
+Self-explanatory.
+
+*/
diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp
new file mode 100644
index 0000000000..bf6cfda67d
--- /dev/null
+++ b/src/GPU/fix_nve_asphere_gpu.cpp
@@ -0,0 +1,440 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "fix_nve_asphere_gpu.h"
+
+#include "atom.h"
+#include "atom_vec_ellipsoid.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "gpu_extra.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+#include <cmath>
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define INERTIA 0.2          // moment of inertia prefactor for ellipsoid
+
+#define ME_qnormalize(q)                                                \
+{                                                                       \
+  double norm = 1.0 /                                                   \
+    sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k);        \
+  q##_w *= norm;                                                        \
+  q##_i *= norm;                                                        \
+  q##_j *= norm;                                                        \
+  q##_k *= norm;                                                        \
+}
+
+#define ME_mq_to_omega(m, quat, moments_0, moments_1, moments_2, w)     \
+{                                                                       \
+  double wbody_0, wbody_1, wbody_2;                                     \
+  double rot_0, rot_1, rot_2, rot_3, rot_4, rot_5, rot_6, rot_7, rot_8; \
+                                                                        \
+  double w2 = quat##_w * quat##_w;                                      \
+  double i2 = quat##_i * quat##_i;                                      \
+  double j2 = quat##_j * quat##_j;                                      \
+  double k2 = quat##_k * quat##_k;                                      \
+  double twoij = 2.0 * quat##_i * quat##_j;                             \
+  double twoik = 2.0 * quat##_i * quat##_k;                             \
+  double twojk = 2.0 * quat##_j * quat##_k;                             \
+  double twoiw = 2.0 * quat##_i * quat##_w;                             \
+  double twojw = 2.0 * quat##_j * quat##_w;                             \
+  double twokw = 2.0 * quat##_k * quat##_w;                             \
+                                                                        \
+  rot##_0 = w2 + i2 - j2 - k2;                                          \
+  rot##_1 = twoij - twokw;                                              \
+  rot##_2 = twojw + twoik;                                              \
+                                                                        \
+  rot##_3 = twoij + twokw;                                              \
+  rot##_4 = w2 - i2 + j2 - k2;                                          \
+  rot##_5 = twojk - twoiw;                                              \
+                                                                        \
+  rot##_6 = twoik - twojw;                                              \
+  rot##_7 = twojk + twoiw;                                              \
+  rot##_8 = w2 - i2 - j2 + k2;                                          \
+                                                                        \
+  wbody_0 = rot##_0*m##_0 + rot##_3*m##_1 + rot##_6*m##_2;              \
+  wbody_1 = rot##_1*m##_0 + rot##_4*m##_1 + rot##_7*m##_2;              \
+  wbody_2 = rot##_2*m##_0 + rot##_5*m##_1 + rot##_8*m##_2;              \
+                                                                        \
+  wbody_0 *= moments_0;                                                 \
+  wbody_1 *= moments_1;                                                 \
+  wbody_2 *= moments_2;                                                 \
+                                                                        \
+  w##_0 = rot##_0*wbody_0 + rot##_1*wbody_1 + rot##_2*wbody_2;          \
+  w##_1 = rot##_3*wbody_0 + rot##_4*wbody_1 + rot##_5*wbody_2;          \
+  w##_2 = rot##_6*wbody_0 + rot##_7*wbody_1 + rot##_8*wbody_2;          \
+}
+
+#define ME_omega_richardson(dtf,dtq,angmomin,quatin,torque,i0,i1,i2)    \
+{                                                                       \
+  angmomin[0] += dtf * torque[0];                                       \
+  double angmom_0 = angmomin[0];                                        \
+  angmomin[1] += dtf * torque[1];                                       \
+  double angmom_1 = angmomin[1];                                        \
+  angmomin[2] += dtf * torque[2];                                       \
+  double angmom_2 = angmomin[2];                                        \
+                                                                        \
+  double quat_w = quatin[0];                                            \
+  double quat_i = quatin[1];                                            \
+  double quat_j = quatin[2];                                            \
+  double quat_k = quatin[3];                                            \
+                                                                        \
+  double omega_0, omega_1, omega_2;                                     \
+  ME_mq_to_omega(angmom,quat,i0,i1,i2,omega);                           \
+                                                                        \
+  double wq_0, wq_1, wq_2, wq_3;                                        \
+  wq_0 = -omega_0*quat_i - omega_1*quat_j - omega_2*quat_k;             \
+  wq_1 = quat_w*omega_0 + omega_1*quat_k - omega_2*quat_j;              \
+  wq_2 = quat_w*omega_1 + omega_2*quat_i - omega_0*quat_k;              \
+  wq_3 = quat_w*omega_2 + omega_0*quat_j - omega_1*quat_i;              \
+                                                                        \
+  double qfull_w, qfull_i, qfull_j, qfull_k;                            \
+  qfull_w = quat_w + dtq * wq_0;                                        \
+  qfull_i = quat_i + dtq * wq_1;                                        \
+  qfull_j = quat_j + dtq * wq_2;                                        \
+  qfull_k = quat_k + dtq * wq_3;                                        \
+  ME_qnormalize(qfull);                                                 \
+                                                                        \
+  double qhalf_w, qhalf_i, qhalf_j, qhalf_k;                            \
+  qhalf_w = quat_w + 0.5*dtq * wq_0;                                    \
+  qhalf_i = quat_i + 0.5*dtq * wq_1;                                    \
+  qhalf_j = quat_j + 0.5*dtq * wq_2;                                    \
+  qhalf_k = quat_k + 0.5*dtq * wq_3;                                    \
+  ME_qnormalize(qhalf);                                                 \
+                                                                        \
+  ME_mq_to_omega(angmom,qhalf,i0,i1,i2,omega);                          \
+  wq_0 = -omega_0*qhalf_i - omega_1*qhalf_j - omega_2*qhalf_k;          \
+  wq_1 = qhalf_w*omega_0 + omega_1*qhalf_k - omega_2*qhalf_j;           \
+  wq_2 = qhalf_w*omega_1 + omega_2*qhalf_i - omega_0*qhalf_k;           \
+  wq_3 = qhalf_w*omega_2 + omega_0*qhalf_j - omega_1*qhalf_i;           \
+                                                                        \
+  qhalf_w += 0.5*dtq * wq_0;                                            \
+  qhalf_i += 0.5*dtq * wq_1;                                            \
+  qhalf_j += 0.5*dtq * wq_2;                                            \
+  qhalf_k += 0.5*dtq * wq_3;                                            \
+  ME_qnormalize(qhalf);                                                 \
+                                                                        \
+  quat_w = 2.0*qhalf_w - qfull_w;                                       \
+  quat_i = 2.0*qhalf_i - qfull_i;                                       \
+  quat_j = 2.0*qhalf_j - qfull_j;                                       \
+  quat_k = 2.0*qhalf_k - qfull_k;                                       \
+  ME_qnormalize(quat);                                                  \
+                                                                        \
+  quatin[0] = quat_w;                                                   \
+  quatin[1] = quat_i;                                                   \
+  quatin[2] = quat_j;                                                   \
+  quatin[3] = quat_k;                                                   \
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEAsphereGPU::FixNVEAsphereGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNVE(lmp, narg, arg)
+{
+  _dtfm = 0;
+  _nlocal_max = 0;
+  _inertia0 = 0;
+  _inertia1 = 0;
+  _inertia2 = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::init()
+{
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!avec)
+    error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
+
+  // check that all particles are finite-size ellipsoids
+  // no point particles allowed, spherical is OK
+
+  int *ellipsoid = atom->ellipsoid;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit)
+      if (ellipsoid[i] < 0)
+        error->one(FLERR,"Fix nve/asphere requires extended particles");
+
+  FixNVE::init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::setup(int vflag)
+{
+  FixNVE::setup(vflag);
+  reset_dt();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::initial_integrate(int /*vflag*/)
+{
+  AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+  int *ellipsoid = atom->ellipsoid;
+  double * _noalias const x = atom->x[0];
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  int *mask = atom->mask;
+
+  double **angmom = atom->angmom;
+  double **torque = atom->torque;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  // set timestep here since dt may have changed or come via rRESPA
+
+  dtq = 0.5 * dtv;
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    const int ifrom3 = ifrom * 3;
+    const int ito3 = ito * 3;
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ifrom3 = 0;
+    const int ito = nlocal;
+    const int ito3 = nlocal * 3;
+    #endif
+
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = ifrom3; i < ito3; i++) {
+      v[i] += _dtfm[i] * f[i];
+      x[i] += dtv * v[i];
+    }
+
+    // update angular momentum by 1/2 step
+    if (igroup == 0) {
+      #if (LAL_USE_OMP_SIMD == 1)
+        // Workaround for compiler bug
+        #ifdef __INTEL_COMPILER
+        #pragma simd
+        #else
+        #pragma omp simd
+        #endif
+      #endif
+      for (int i = ifrom; i < ito; i++) {
+        double *quat = bonus[ellipsoid[i]].quat;
+        ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], _inertia0[i],
+                            _inertia1[i], _inertia2[i]);
+      }
+    } else {
+      #if (LAL_USE_OMP_SIMD == 1)
+        // Workaround for compiler bug
+        #ifdef __INTEL_COMPILER
+        #pragma simd
+        #else
+        #pragma omp simd
+        #endif
+      #endif
+      for (int i = ifrom; i < ito; i++) {
+        if (mask[i] & groupbit) {
+          double *quat = bonus[ellipsoid[i]].quat;
+          ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i],
+                              _inertia0[i], _inertia1[i], _inertia2[i]);
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::final_integrate()
+{
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  double * _noalias const angmom = atom->angmom[0];
+  const double * _noalias const torque = atom->torque[0];
+
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (neighbor->ago == 0) {
+    if (nlocal > _nlocal_max) {
+      if (_nlocal_max) {
+        memory->destroy(_dtfm);
+        memory->destroy(_inertia0);
+        memory->destroy(_inertia1);
+        memory->destroy(_inertia2);
+      }
+      _nlocal_max = static_cast<int>(1.20 * nlocal);
+      memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+      memory->create(_inertia0, _nlocal_max * 3, "fix_nve_gpu:inertia0");
+      memory->create(_inertia1, _nlocal_max * 3, "fix_nve_gpu:inertia1");
+      memory->create(_inertia2, _nlocal_max * 3, "fix_nve_gpu:inertia2");
+    }
+  }
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    const int ifrom3 = ifrom * 3;
+    const int ito3 = ito * 3;
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ifrom3 = 0;
+    const int ito = nlocal;
+    const int ito3 = nlocal * 3;
+    #endif
+
+    double dtfo;
+    if (neighbor->ago == 0) dtfo = reset_dt_omp(ifrom, ito, tid);
+    else dtfo = dtf;
+
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = ifrom3; i < ito3; i++) {
+      v[i] += _dtfm[i] * f[i];
+      angmom[i] += dtfo * torque[i];
+    }
+  }
+}
+
+void FixNVEAsphereGPU::reset_dt() {
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (nlocal > _nlocal_max) {
+    if (_nlocal_max) {
+      memory->destroy(_dtfm);
+      memory->destroy(_inertia0);
+      memory->destroy(_inertia1);
+      memory->destroy(_inertia2);
+    }
+    _nlocal_max = static_cast<int>(1.20 * nlocal);
+    memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+    memory->create(_inertia0, _nlocal_max * 3, "fix_nve_gpu:inertia0");
+    memory->create(_inertia1, _nlocal_max * 3, "fix_nve_gpu:inertia1");
+    memory->create(_inertia2, _nlocal_max * 3, "fix_nve_gpu:inertia2");
+  }
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ito = nlocal;
+    #endif
+    reset_dt_omp(ifrom, ito, tid);
+  }
+}
+
+double FixNVEAsphereGPU::reset_dt_omp(const int ifrom, const int ito,
+                                      const int tid) {
+  AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+  int *ellipsoid = atom->ellipsoid;
+  const int * const mask = atom->mask;
+
+  const double dtfo = 0.5 * update->dt * force->ftm2v;
+  if (tid == 0) {
+    dtv = update->dt;
+    dtf = dtfo;
+  }
+
+  if (igroup == 0) {
+    const double * const rmass = atom->rmass;
+    int n = ifrom * 3;
+    for (int i = ifrom; i < ito; i++) {
+      const double dtfir = dtfo / rmass[i];
+      _dtfm[n++] = dtfir;
+      _dtfm[n++] = dtfir;
+      _dtfm[n++] = dtfir;
+      double *shape = bonus[ellipsoid[i]].shape;
+      double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+      if (idot != 0.0) idot = 1.0 / idot;
+      _inertia0[i] = idot;
+      idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+      if (idot != 0.0) idot = 1.0 / idot;
+      _inertia1[i] = idot;
+      idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+      if (idot != 0.0) idot = 1.0 / idot;
+      _inertia2[i] = idot;
+    }
+  } else {
+    const double * const rmass = atom->rmass;
+    int n = ifrom * 3;
+    for (int i = ifrom; i < ito; i++) {
+      if (mask[i] & groupbit) {
+        const double dtfir = dtfo / rmass[i];
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        double *shape = bonus[ellipsoid[i]].shape;
+        double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia0[i] = idot;
+        idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia1[i] = idot;
+        idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia2[i] = idot;
+      } else {
+        _dtfm[n++] = 0.0;
+        _dtfm[n++] = 0.0;
+        _dtfm[n++] = 0.0;
+      }
+    }
+  }
+  return dtfo;
+}
+
+double FixNVEAsphereGPU::memory_usage()
+{
+  return FixNVE::memory_usage() + _nlocal_max * 12 * sizeof(double);
+}
+
diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h
new file mode 100644
index 0000000000..3c67e0e024
--- /dev/null
+++ b/src/GPU/fix_nve_asphere_gpu.h
@@ -0,0 +1,63 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve/asphere/gpu,FixNVEAsphereGPU)
+
+#else
+
+#ifndef LMP_FIX_NVE_ASPHERE_GPU_H
+#define LMP_FIX_NVE_ASPHERE_GPU_H
+
+#include "fix_nve.h"
+
+namespace LAMMPS_NS {
+
+class FixNVEAsphereGPU : public FixNVE {
+ public:
+  FixNVEAsphereGPU(class LAMMPS *, int, char **);
+  void init();
+  void setup(int vflag);
+  void initial_integrate(int);
+  void final_integrate();
+  void reset_dt();
+  virtual double memory_usage();
+
+ private:
+  double reset_dt_omp(const int, const int, const int);
+  double *_dtfm, *_inertia0, *_inertia1, *_inertia2;
+  int _nlocal_max;
+  double dtq;
+  class AtomVecEllipsoid *avec;
+};
+
+}
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Compute nve/asphere requires atom style ellipsoid
+
+Self-explanatory.
+
+E: Fix nve/asphere requires extended particles
+
+This fix can only be used for particles with a shape setting.
+
+*/
diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp
new file mode 100644
index 0000000000..c3dd5b6ae2
--- /dev/null
+++ b/src/GPU/fix_nve_gpu.cpp
@@ -0,0 +1,291 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "fix_nve_gpu.h"
+#include <cstring>
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "gpu_extra.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEGPU::FixNVEGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNVE(lmp, narg, arg)
+{
+  _dtfm = 0;
+  _nlocal_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEGPU::~FixNVEGPU()
+{
+  memory->destroy(_dtfm);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEGPU::setup(int vflag)
+{
+  FixNVE::setup(vflag);
+  if (strstr(update->integrate_style,"respa"))
+    _respa_on = 1;
+  else
+    _respa_on = 0;
+  if (atom->ntypes > 1) reset_dt();
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixNVEGPU::initial_integrate(int vflag)
+{
+  if (_respa_on) { FixNVE::initial_integrate(vflag); return; }
+
+  // update v and x of atoms in group
+
+  double * _noalias const x = atom->x[0];
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+  const int nlocal3 = nlocal * 3;
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int idelta = nlocal3 / nthreads + 1;
+    const int ifrom3 = omp_get_thread_num() * idelta;
+    const int ito3 = MIN(ifrom3 + idelta, nlocal3);
+    #else
+    const int ifrom3 = 0;
+    const int ito3 = nlocal3;
+    #endif
+    if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
+      const double dtfm = dtf / atom->mass[1];
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++) {
+        v[i] += dtfm * f[i];
+        x[i] += dtv * v[i];
+      }
+    } else if (igroup == 0) {
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++) {
+        v[i] += _dtfm[i] * f[i];
+        x[i] += dtv * v[i];
+      }
+    } else {
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++) {
+        if (_dtfm[i] != 0.0) {
+          v[i] += _dtfm[i] * f[i];
+          x[i] += dtv * v[i];
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEGPU::final_integrate()
+{
+  if (_respa_on) { FixNVE::final_integrate(); return; }
+  // update v of atoms in group
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (neighbor->ago == 0) {
+    if (igroup != 0 || atom->ntypes != 1 || atom->rmass) {
+      if (nlocal > _nlocal_max) {
+        if (_nlocal_max) memory->destroy(_dtfm);
+        _nlocal_max = static_cast<int>(1.20 * nlocal);
+        memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+      }
+    }
+  }
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    const int ifrom3 = ifrom * 3;
+    const int ito3 = ito * 3;
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ifrom3 = 0;
+    const int ito = nlocal;
+    const int ito3 = nlocal * 3;
+    #endif
+    if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
+      const double dtfm = dtf / atom->mass[1];
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++)
+        v[i] += dtfm * f[i];
+    } else if (igroup == 0) {
+      if (neighbor->ago == 0) reset_dt_omp(ifrom,ito,tid);
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++)
+        v[i] += _dtfm[i] * f[i];
+    } else {
+      if (neighbor->ago == 0) reset_dt_omp(ifrom,ito,tid);
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++)
+        v[i] += _dtfm[i] * f[i];
+    }
+  }
+}
+
+void FixNVEGPU::reset_dt() {
+  if (_respa_on) { FixNVE::reset_dt(); return; }
+  if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
+    dtv = update->dt;
+    dtf = 0.5 * update->dt * force->ftm2v;
+  } else {
+    const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+      atom->nlocal;
+    if (nlocal > _nlocal_max) {
+      if (_nlocal_max) memory->destroy(_dtfm);
+      _nlocal_max = static_cast<int>(1.20 * nlocal);
+      memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+    }
+
+    #if (LAL_USE_OMP == 1)
+    #pragma omp parallel
+    #endif
+    {
+      #if (LAL_USE_OMP == 1)
+      const int nthreads = comm->nthreads;
+      const int tid = omp_get_thread_num();
+      const int idelta = nlocal / nthreads + 1;
+      const int ifrom = tid * idelta;
+      const int ito = MIN(ifrom + idelta, nlocal);
+      #else
+      const int tid = 0;
+      const int ifrom = 0;
+      const int ito = nlocal;
+      #endif
+
+      reset_dt_omp(ifrom, ito, tid);
+    }
+  }
+}
+
+void FixNVEGPU::reset_dt_omp(const int ifrom, const int ito, const int tid) {
+  const double dtfo = 0.5 * update->dt * force->ftm2v;
+  if (tid == 0) {
+    dtv = update->dt;
+    dtf = dtfo;
+  }
+
+  const int * const mask = atom->mask;
+  if (igroup == 0) {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++) {
+        const double dtfir = dtfo / rmass[i];
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+      }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++) {
+        const double dtfim = dtfo / mass[type[i]];
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+      }
+    }
+  } else {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++)
+        if (mask[i] & groupbit) {
+          const double dtfir = dtfo / rmass[i];
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++)
+        if (mask[i] & groupbit) {
+          const double dtfim = dtfo / mass[type[i]];
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    }
+  }
+}
+
+double FixNVEGPU::memory_usage()
+{
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+  return FixNVE::memory_usage() + nlocal * 3 * sizeof(double);
+}
diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h
new file mode 100644
index 0000000000..1042d4eadd
--- /dev/null
+++ b/src/GPU/fix_nve_gpu.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve/gpu,FixNVEGPU)
+
+#else
+
+#ifndef LMP_FIX_NVE_GPU_H
+#define LMP_FIX_NVE_GPU_H
+
+#include "fix_nve.h"
+
+namespace LAMMPS_NS {
+
+class FixNVEGPU : public FixNVE {
+ public:
+  FixNVEGPU(class LAMMPS *, int, char **);
+  virtual ~FixNVEGPU();
+  virtual void setup(int);
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+  virtual double memory_usage();
+
+ protected:
+  void reset_dt_omp(const int, const int, const int);
+  double *_dtfm;
+  int _nlocal_max, _respa_on;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/GPU/fix_nvt_gpu.cpp b/src/GPU/fix_nvt_gpu.cpp
new file mode 100644
index 0000000000..7d7826b6bf
--- /dev/null
+++ b/src/GPU/fix_nvt_gpu.cpp
@@ -0,0 +1,50 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "fix_nvt_gpu.h"
+#include "group.h"
+#include "modify.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixNVTGPU::FixNVTGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNHGPU(lmp, narg, arg)
+{
+  if (!tstat_flag)
+    error->all(FLERR,"Temperature control must be used with fix nvt");
+  if (pstat_flag)
+    error->all(FLERR,"Pressure control can not be used with fix nvt");
+
+  // create a new compute temp style
+  // id = fix-ID + temp
+
+  int n = strlen(id) + 6;
+  id_temp = new char[n];
+  strcpy(id_temp,id);
+  strcat(id_temp,"_temp");
+
+  char **newarg = new char*[3];
+  newarg[0] = id_temp;
+  newarg[1] = group->names[igroup];
+  newarg[2] = (char *) "temp";
+
+  modify->add_compute(3,newarg);
+  delete [] newarg;
+  tcomputeflag = 1;
+}
+
diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h
new file mode 100644
index 0000000000..7ccba97040
--- /dev/null
+++ b/src/GPU/fix_nvt_gpu.h
@@ -0,0 +1,52 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nvt/gpu,FixNVTGPU)
+
+#else
+
+#ifndef LMP_FIX_NVT_GPU_H
+#define LMP_FIX_NVT_GPU_H
+
+#include "fix_nh_gpu.h"
+
+namespace LAMMPS_NS {
+
+class FixNVTGPU : public FixNHGPU {
+ public:
+  FixNVTGPU(class LAMMPS *, int, char **);
+  ~FixNVTGPU() {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Temperature control must be used with fix nvt
+
+Self-explanatory.
+
+E: Pressure control can not be used with fix nvt
+
+Self-explanatory.
+
+*/
diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h
index 115e1f0574..1a957c9aef 100644
--- a/src/GPU/gpu_extra.h
+++ b/src/GPU/gpu_extra.h
@@ -21,6 +21,29 @@
 #include "modify.h"
 #include "error.h"
 
+// ---------------------- OPENMP PREPROCESSOR STUFF ------------------
+#if defined(_OPENMP)
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 1
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+    #if (_OPENMP >= 201307)
+    #define LAL_USE_OMP_SIMD 1
+    #else
+    #define LAL_USE_OMP_SIMD 0
+    #endif
+  #endif
+#else
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 0
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+  #define LAL_USE_OMP_SIMD 0
+  #endif
+#endif
+
 namespace GPU_EXTRA {
 
   inline void check_flag(int error_flag, LAMMPS_NS::Error *error,
@@ -61,6 +84,12 @@ namespace GPU_EXTRA {
       else if (all_success == -12)
         error->all(FLERR,
                    "Invalid OpenCL platform ID.");
+      else if (all_success == -13)
+        error->all(FLERR,
+                   "Invalid device configuration.");
+      else if (all_success == -15)
+        error->all(FLERR,
+                   "P3M built for FP64 and GPU device is FP32 only.");
       else
         error->all(FLERR,"Unknown error in GPU library");
     }
@@ -127,12 +156,22 @@ greater than 4 for NVIDIA GPUs.
 E: Invalid custom OpenCL parameter string.
 
 There are not enough or too many parameters in the custom string for package
-GPU.
+GPU or the parameters do not meet required restrictions.
 
 E: Unknown error in GPU library
 
 Self-explanatory.
 
+E: Invalid device configuration.
+
+The specified GPU or accelerator does not support the specified device
+configuration. Check the output of ocl_get_devices or nvd_get_devices to
+verify the correct device IDs for the GPU package.
+
+E: P3M built for FP64 and GPU device is FP32 only
+
+Either turn off GPU acceleration for PPPM or build LAMMPS with -DFFT_SINGLE
+
 W: Increasing communication cutoff for GPU style
 
 The pair style has increased the communication cutoff to be consistent with
diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp
index 38cc593076..ff9537a33e 100644
--- a/src/GPU/pair_beck_gpu.cpp
+++ b/src/GPU/pair_beck_gpu.cpp
@@ -48,9 +48,9 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **host_aa,
                   const int nall, const int max_nbors, const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen);
 void beck_gpu_clear();
-int ** beck_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** beck_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum,
@@ -160,9 +160,10 @@ void PairBeckGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = beck_gpu_init(atom->ntypes+1, cutsq, aa, alpha, beta,
                               AA, BB, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp
index b65b662496..db0faab0ab 100644
--- a/src/GPU/pair_born_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp
@@ -57,15 +57,15 @@ using namespace MathConst;
 // External functions from cuda library for atom decomposition
 
 int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
-                    double **host_born1, double **host_born2,
-                    double **host_born3, double **host_a,
-                    double **host_c, double **host_d,
-                    double **sigma, double **offset, double *special_lj,
-                    const int inum, const int nall, const int max_nbors,
-                    const int maxspecial, const double cell_size,
-                    int &gpu_mode, FILE *screen, double **host_cut_ljsq,
-                    double host_cut_coulsq, double *host_special_coul,
-                    const double qqrd2e, const double g_ewald);
+                      double **host_born1, double **host_born2,
+                      double **host_born3, double **host_a,
+                      double **host_c, double **host_d,
+                      double **sigma, double **offset, double *special_lj,
+                      const int inum, const int nall, const int max_nbors,
+                      const int maxspecial, const double cell_size,
+                      int &gpu_mode, FILE *screen, double **host_cut_ljsq,
+                      double host_cut_coulsq, double *host_special_coul,
+                      const double qqrd2e, const double g_ewald);
 void bornclcs_gpu_clear();
 int** bornclcs_gpu_compute_n(const int ago, const int inum_full, const int nall,
                            double **host_x, int *host_type, double *sublo,
@@ -196,10 +196,11 @@ void PairBornCoulLongCSGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = bornclcs_gpu_init(atom->ntypes+1, cutsq,  rhoinv,
                                 born1, born2, born3, a, c, d, sigma,
                                 offset, force->special_lj, atom->nlocal,
-                                  atom->nlocal+atom->nghost, 300, maxspecial,
+                                  atom->nlocal+atom->nghost, mnf, maxspecial,
                                    cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul,
                                 force->qqrd2e, g_ewald);
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index 0a359f66cc..cad174c0de 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -195,10 +195,11 @@ void PairBornCoulLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = borncl_gpu_init(atom->ntypes+1, cutsq,  rhoinv,
                                 born1, born2, born3, a, c, d, sigma,
                                 offset, force->special_lj, atom->nlocal,
-                                  atom->nlocal+atom->nghost, 300, maxspecial,
+                                  atom->nlocal+atom->nghost, mnf, maxspecial,
                                    cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul,
                                 force->qqrd2e, g_ewald);
diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
index 7aba6e059b..5c8cac0ec2 100644
--- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
@@ -45,24 +45,26 @@ using namespace MathConst;
 // External functions from cuda library for atom decomposition
 
 int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
-                    double **host_born1, double **host_born2,
-                    double **host_born3, double **host_a, double **host_c,
-                    double **host_d, double **sigma, double **offset,
-                    double *special_lj, const int inum,
-                    const int nall, const int max_nbors, const int maxspecial,
-                    const double cell_size, int &gpu_mode, FILE *screen,
-                    double **host_cut_ljsq, double host_cut_coulsq,
-                    double *host_special_coul, const double qqrd2e,
-                    const double alf, const double e_shift, const double f_shift);
+                      double **host_born1, double **host_born2,
+                      double **host_born3, double **host_a, double **host_c,
+                      double **host_d, double **sigma, double **offset,
+                      double *special_lj, const int inum, const int nall,
+                      const int max_nbors, const int maxspecial,
+                      const double cell_size, int &gpu_mode, FILE *screen,
+                      double **host_cut_ljsq, double host_cut_coulsq,
+                      double *host_special_coul, const double qqrd2e,
+                      const double alf, const double e_shift,
+                      const double f_shift);
 void borncwcs_gpu_clear();
-int ** borncwcs_gpu_compute_n(const int ago, const int inum_full, const int nall,
-                            double **host_x, int *host_type, double *sublo,
-                            double *subhi, tagint *tag, int **nspecial,
-                            tagint **special, const bool eflag, const bool vflag,
-                            const bool eatom, const bool vatom, int &host_start,
-                            int **ilist, int **jnum, const double cpu_time,
-                            bool &success, double *host_q, double *boxlo,
-                            double *prd);
+int ** borncwcs_gpu_compute_n(const int ago, const int inum_full,
+                              const int nall, double **host_x, int *host_type,
+                              double *sublo, double *subhi, tagint *tag,
+                              int **nspecial, tagint **special,
+                              const bool eflag, const bool vflag,
+                              const bool eatom, const bool vatom,
+                              int &host_start, int **ilist, int **jnum,
+                              const double cpu_time, bool &success,
+                              double *host_q, double *boxlo, double *prd);
 void borncwcs_gpu_compute(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, int *ilist, int *numj,
                         int **firstneigh, const bool eflag, const bool vflag,
@@ -179,10 +181,11 @@ void PairBornCoulWolfCSGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = borncwcs_gpu_init(atom->ntypes+1, cutsq, rhoinv,
                                 born1, born2, born3, a, c, d, sigma, offset,
                                 force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul, force->qqrd2e,
                                 alf, e_shift, f_shift);
diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp
index ee6fcf3cea..73e58b0a1f 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_gpu.cpp
@@ -51,13 +51,15 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
                     const double cell_size, int &gpu_mode, FILE *screen,
                     double **host_cut_ljsq, double host_cut_coulsq,
                     double *host_special_coul, const double qqrd2e,
-                    const double alf, const double e_shift, const double f_shift);
+                    const double alf, const double e_shift,
+                    const double f_shift);
 void borncw_gpu_clear();
 int ** borncw_gpu_compute_n(const int ago, const int inum_full, const int nall,
                             double **host_x, int *host_type, double *sublo,
                             double *subhi, tagint *tag, int **nspecial,
-                            tagint **special, const bool eflag, const bool vflag,
-                            const bool eatom, const bool vatom, int &host_start,
+                            tagint **special, const bool eflag,
+                            const bool vflag, const bool eatom,
+                            const bool vatom, int &host_start,
                             int **ilist, int **jnum, const double cpu_time,
                             bool &success, double *host_q, double *boxlo,
                             double *prd);
@@ -177,10 +179,11 @@ void PairBornCoulWolfGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = borncw_gpu_init(atom->ntypes+1, cutsq, rhoinv,
                                 born1, born2, born3, a, c, d, sigma, offset,
                                 force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul, force->qqrd2e,
                                 alf, e_shift, f_shift);
diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp
index 84ed4cfc04..770dad8346 100644
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@@ -48,13 +48,13 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
                   const int maxspecial, const double cell_size,
                   int &gpu_mode, FILE *screen);
 void born_gpu_reinit(const int ntypes, double **host_rhoinv,
-                     double **host_born1, double **host_born2, double **host_born3,
-                     double **host_a, double **host_c, double **host_d,
-                     double **offset);
+                     double **host_born1, double **host_born2,
+                     double **host_born3, double **host_a, double **host_c,
+                     double **host_d, double **offset);
 void born_gpu_clear();
-int ** born_gpu_compute_n(const int ago, const int inum_full,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** born_gpu_compute_n(const int ago, const int inum_full, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
@@ -163,10 +163,11 @@ void PairBornGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = born_gpu_init(atom->ntypes+1, cutsq, rhoinv,
                               born1, born2, born3, a, c, d, sigma,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp
index 036bc0d7a8..2c9e71bc83 100644
--- a/src/GPU/pair_buck_coul_cut_gpu.cpp
+++ b/src/GPU/pair_buck_coul_cut_gpu.cpp
@@ -167,9 +167,10 @@ void PairBuckCoulCutGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = buckc_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2,
                                a, c, offset, force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, cut_ljsq,
                                cut_coulsq, force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index 3916e5634e..3d48862c6a 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -191,9 +191,10 @@ void PairBuckCoulLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = buckcl_gpu_init(atom->ntypes+1, cutsq,  rhoinv, buck1, buck2,
                                 a, c, offset, force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul, force->qqrd2e,
                                 g_ewald);
diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp
index 54c579bf72..d17f9d2072 100644
--- a/src/GPU/pair_buck_gpu.cpp
+++ b/src/GPU/pair_buck_gpu.cpp
@@ -47,8 +47,8 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
                   const int nall, const int max_nbors,  const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen);
 void buck_gpu_reinit(const int ntypes, double **cutsq, double **host_rhoinv,
-                  double **host_buck1, double **host_buck2,
-                  double **host_a, double **host_c, double **offset);
+                     double **host_buck1, double **host_buck2,
+                     double **host_a, double **host_c, double **offset);
 void buck_gpu_clear();
 int ** buck_gpu_compute_n(const int ago, const int inum_full, const int nall,
                           double **host_x, int *host_type, double *sublo,
@@ -161,9 +161,10 @@ void PairBuckGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = buck_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2,
                               a, c, offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp
index 2e35486993..8b7870575a 100644
--- a/src/GPU/pair_colloid_gpu.cpp
+++ b/src/GPU/pair_colloid_gpu.cpp
@@ -44,18 +44,18 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                      double **host_lj2, double **host_lj3, double **host_lj4,
                      double **offset, double *special_lj, double **host_a12,
                      double **host_a1, double **host_a2, double **host_d1,
-                     double **host_d2, double **host_sigma3, double **host_sigma6,
-                     int **host_form, const int nlocal,
+                     double **host_d2, double **host_sigma3,
+                     double **host_sigma6, int **host_form, const int nlocal,
                      const int nall, const int max_nbors, const int maxspecial,
                      const double cell_size, int &gpu_mode, FILE *screen);
 void colloid_gpu_clear();
-int ** colloid_gpu_compute_n(const int ago, const int inum,
-                             const int nall, double **host_x, int *host_type,
-                             double *sublo, double *subhi, tagint *tag, int **nspecial,
-                             tagint **special, const bool eflag, const bool vflag,
-                             const bool eatom, const bool vatom, int &host_start,
-                             int **ilist, int **jnum,
-                             const double cpu_time, bool &success);
+int ** colloid_gpu_compute_n(const int ago, const int inum, const int nall,
+                             double **host_x, int *host_type, double *sublo,
+                             double *subhi, tagint *tag, int **nspecial,
+                             tagint **special, const bool eflag,
+                             const bool vflag, const bool eatom,
+                             const bool vatom, int &host_start, int **ilist,
+                             int **jnum, const double cpu_time, bool &success);
 void colloid_gpu_compute(const int ago, const int inum, const int nall,
                          double **host_x, int *host_type, int *ilist, int *numj,
                          int **firstneigh, const bool eflag, const bool vflag,
@@ -171,10 +171,11 @@ void PairColloidGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = colloid_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                                  offset, force->special_lj, a12, a1, a2,
                                  d1, d2, sigma3, sigma6, _form, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300, maxspecial,
+                                 atom->nlocal+atom->nghost, mnf, maxspecial,
                                  cell_size, gpu_mode, screen);
   memory->destroy(_form);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp
index 1e45aebf7b..9098f86737 100644
--- a/src/GPU/pair_coul_cut_gpu.cpp
+++ b/src/GPU/pair_coul_cut_gpu.cpp
@@ -47,21 +47,21 @@ int coul_gpu_init(const int ntypes, double **host_scale, double **cutsq,
                   const double qqrd2e);
 void coul_gpu_reinit(const int ntypes, double **host_scale);
 void coul_gpu_clear();
-int ** coul_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum, const double cpu_time,
-                         bool &success, double *host_q, double *boxlo,
-                         double *prd);
+int ** coul_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum, const double cpu_time,
+                          bool &success, double *host_q, double *boxlo,
+                          double *prd);
 void coul_gpu_compute(const int ago, const int inum,
                       const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag, const bool eatom,
-                     const bool vatom, int &host_start, const double cpu_time,
-                     bool &success, double *host_q, const int nlocal,
-                     double *boxlo, double *prd);
+                      int *ilist, int *numj, int **firstneigh,
+                      const bool eflag, const bool vflag, const bool eatom,
+                      const bool vatom, int &host_start, const double cpu_time,
+                      bool &success, double *host_q, const int nlocal,
+                      double *boxlo, double *prd);
 double coul_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -166,9 +166,10 @@ void PairCoulCutGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = coul_gpu_init(atom->ntypes+1, scale, cutsq,
                              force->special_coul, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp
index f23b5acde3..1db2995810 100644
--- a/src/GPU/pair_coul_debye_gpu.cpp
+++ b/src/GPU/pair_coul_debye_gpu.cpp
@@ -48,20 +48,20 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq,
 void cdebye_gpu_reinit(const int ntypes, double **host_scale);
 void cdebye_gpu_clear();
 int ** cdebye_gpu_compute_n(const int ago, const int inum, const int nall,
-                          double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
-                          tagint **special, const bool eflag, const bool vflag,
-                          const bool eatom, const bool vatom, int &host_start,
-                          int **ilist, int **jnum, const double cpu_time,
-                          bool &success, double *host_q, double *boxlo,
-                          double *prd);
+                            double **host_x, int *host_type, double *sublo,
+                            double *subhi, tagint *tag, int **nspecial,
+                            tagint **special, const bool eflag,
+                            const bool vflag, const bool eatom,
+                            const bool vatom, int &host_start, int **ilist,
+                            int **jnum, const double cpu_time, bool &success,
+                            double *host_q, double *boxlo, double *prd);
 void cdebye_gpu_compute(const int ago, const int inum, const int nall,
-                      double **host_x, int *host_type,
-                      int *ilist, int *numj, int **firstneigh,
-                      const bool eflag, const bool vflag, const bool eatom,
-                      const bool vatom, int &host_start, const double cpu_time,
-                      bool &success, double *host_q, const int nlocal,
-                      double *boxlo, double *prd);
+                        double **host_x, int *host_type, int *ilist,
+                        int *numj, int **firstneigh, const bool eflag,
+                        const bool vflag, const bool eatom, const bool vatom,
+                        int &host_start, const double cpu_time, bool &success,
+                        double *host_q, const int nlocal, double *boxlo,
+                        double *prd);
 double cdebye_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -167,9 +167,10 @@ void PairCoulDebyeGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = cdebye_gpu_init(atom->ntypes+1, scale, cutsq,
                                 force->special_coul, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen,
                                 force->qqrd2e, kappa);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp
index 0bcffb5d2c..830ad057e6 100644
--- a/src/GPU/pair_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_coul_dsf_gpu.cpp
@@ -57,9 +57,9 @@ int cdsf_gpu_init(const int ntypes, const int nlocal, const int nall,
                   const double e_shift, const double f_shift,
                   const double alpha);
 void cdsf_gpu_clear();
-int ** cdsf_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** cdsf_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
@@ -184,8 +184,9 @@ void PairCoulDSFGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = cdsf_gpu_init(atom->ntypes+1, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_coulsq,
                               force->special_coul, force->qqrd2e, e_shift,
                               f_shift, alpha);
diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp
index ef404d7a13..5b1fcd9c8f 100644
--- a/src/GPU/pair_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_coul_long_cs_gpu.cpp
@@ -54,27 +54,27 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int clcs_gpu_init(const int ntypes, double **scale,
-                const int nlocal, const int nall, const int max_nbors,
-                const int maxspecial, const double cell_size, int &gpu_mode,
-                FILE *screen, double host_cut_coulsq, double *host_special_coul,
-                const double qqrd2e, const double g_ewald);
+int clcs_gpu_init(const int ntypes, double **scale, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen,
+                  double host_cut_coulsq, double *host_special_coul,
+                  const double qqrd2e, const double g_ewald);
 void clcs_gpu_reinit(const int ntypes, double **scale);
 void clcs_gpu_clear();
 int ** clcs_gpu_compute_n(const int ago, const int inum,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag,
-                        int **nspecial, tagint **special, const bool eflag,
-                        const bool vflag, const bool eatom, const bool vatom,
-                        int &host_start, int **ilist, int **jnum,
-                        const double cpu_time, bool &success, double *host_q,
-                        double *boxlo, double *prd);
+                          const int nall, double **host_x, int *host_type,
+                          double *sublo, double *subhi, tagint *tag,
+                          int **nspecial, tagint **special, const bool eflag,
+                          const bool vflag, const bool eatom, const bool vatom,
+                          int &host_start, int **ilist, int **jnum,
+                          const double cpu_time, bool &success, double *host_q,
+                          double *boxlo, double *prd);
 void clcs_gpu_compute(const int ago, const int inum, const int nall,
-                    double **host_x, int *host_type, int *ilist, int *numj,
-                    int **firstneigh, const bool eflag, const bool vflag,
-                    const bool eatom, const bool vatom, int &host_start,
-                    const double cpu_time, bool &success, double *host_q,
-                    const int nlocal, double *boxlo, double *prd);
+                      double **host_x, int *host_type, int *ilist, int *numj,
+                      int **firstneigh, const bool eflag, const bool vflag,
+                      const bool eatom, const bool vatom, int &host_start,
+                      const double cpu_time, bool &success, double *host_q,
+                      const int nlocal, double *boxlo, double *prd);
 double clcs_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -186,8 +186,9 @@ void PairCoulLongCSGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = clcs_gpu_init(atom->ntypes+1, scale,
-                            atom->nlocal, atom->nlocal+atom->nghost, 300,
+                            atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             maxspecial, cell_size, gpu_mode, screen, cut_coulsq,
                             force->special_coul, force->qqrd2e, g_ewald);
 
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index 1118a012d0..af6a66fa34 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -181,8 +181,9 @@ void PairCoulLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = cl_gpu_init(atom->ntypes+1, scale,
-                            atom->nlocal, atom->nlocal+atom->nghost, 300,
+                            atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             maxspecial, cell_size, gpu_mode, screen, cut_coulsq,
                             force->special_coul, force->qqrd2e, g_ewald);
 
diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp
index 59c0fa031f..d77d83e953 100644
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@@ -52,8 +52,8 @@ int ** dpd_gpu_compute_n(const int ago, const int inum_full, const int nall,
                          double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum, const double cpu_time, bool &success,
-                         double **host_v, const double dtinvsqrt,
+                         int **ilist, int **jnum, const double cpu_time,
+                         bool &success, double **host_v, const double dtinvsqrt,
                          const int seed, const int timestep,
                          double *boxlo, double *prd);
 void dpd_gpu_compute(const int ago, const int inum_full, const int nall,
@@ -308,9 +308,10 @@ void PairDPDGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,
                              cut, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp
index 8bf98cc8ed..a5ae3e3001 100644
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@@ -47,12 +47,13 @@ int dpd_tstat_gpu_init(const int ntypes, double **cutsq, double **host_a0,
                  const int nall, const int max_nbors,  const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 void dpd_tstat_gpu_clear();
-int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, const int nall,
-                         double **host_x, int *host_type, double *sublo,
-                         double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum, const double cpu_time, bool &success,
+int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full,
+                         const int nall, double **host_x, int *host_type,
+                         double *sublo, double *subhi, tagint *tag,
+                         int **nspecial, tagint **special, const bool eflag,
+                         const bool vflag, const bool eatom, const bool vatom,
+                         int &host_start, int **ilist, int **jnum,
+                         const double cpu_time, bool &success,
                          double **host_v, const double dtinvsqrt,
                          const int seed, const int timestep,
                          double *boxlo, double *prd);
@@ -64,8 +65,9 @@ void dpd_tstat_gpu_compute(const int ago, const int inum_full, const int nall,
                      double **host_v, const double dtinvsqrt,
                      const int seed, const int timestep,
                      const int nlocal, double *boxlo, double *prd);
-void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma,
-                          double **host_sigma, double **host_cut);
+void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0,
+                                double **host_gamma, double **host_sigma,
+                                double **host_cut);
 double dpd_tstat_gpu_bytes();
 
 #define EPSILON 1.0e-10
@@ -325,10 +327,11 @@ void PairDPDTstatGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dpd_tstat_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,
-                             cut, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
-                             cell_size, gpu_mode, screen);
+                                   cut, force->special_lj, atom->nlocal,
+                                   atom->nlocal+atom->nghost, mnf, maxspecial,
+                                   cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index c1370af307..4678a6f669 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -39,21 +39,22 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
-                 int **host_type2rhor, int **host_type2z2r,
-                 int *host_type2frho, double ***host_rhor_spline,
-                 double ***host_z2r_spline, double ***host_frho_spline,
-                 double rdr, double rdrho, double rhomax,
-                 int nrhor, int nrho, int nz2r, int nfrho, int nr,
-                 const int nlocal, const int nall, const int max_nbors,
-                 const int maxspecial, const double cell_size, int &gpu_mode,
-                 FILE *screen, int &fp_size);
+                       int **host_type2rhor, int **host_type2z2r,
+                       int *host_type2frho, double ***host_rhor_spline,
+                       double ***host_z2r_spline, double ***host_frho_spline,
+                       double rdr, double rdrho, double rhomax,
+                       int nrhor, int nrho, int nz2r, int nfrho, int nr,
+                       const int nlocal, const int nall, const int max_nbors,
+                       const int maxspecial, const double cell_size,
+                       int &gpu_mode, FILE *screen, int &fp_size);
 void eam_alloy_gpu_clear();
-int** eam_alloy_gpu_compute_n(const int ago, const int inum_full, const int nall,
-                        double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist,
-                        int **jnum,  const double cpu_time, bool &success,
+int** eam_alloy_gpu_compute_n(const int ago, const int inum_full,
+                        const int nall, double **host_x, int *host_type,
+                        double *sublo, double *subhi, tagint *tag,
+                        int **nspecial, tagint **special, const bool eflag,
+                        const bool vflag, const bool eatom, const bool vatom,
+                        int &host_start, int **ilist, int **jnum,
+                        const double cpu_time, bool &success,
                         int &inum, void **fp_ptr);
 void eam_alloy_gpu_compute(const int ago, const int inum_full, const int nlocal,
                      const int nall,double **host_x, int *host_type,
@@ -183,10 +184,11 @@ void PairEAMAlloyGPU::init_style()
   if (atom->molecular)
     maxspecial=atom->maxspecial;
   int fp_size;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = eam_alloy_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
                              type2frho, rhor_spline, z2r_spline, frho_spline,
                              rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
-                             atom->nlocal, atom->nlocal+atom->nghost, 300,
+                             atom->nlocal, atom->nlocal+atom->nghost, mnf,
                              maxspecial, cell_size, gpu_mode, screen, fp_size);
   GPU_EXTRA::check_flag(success,error,world);
 
@@ -195,7 +197,6 @@ void PairEAMAlloyGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   if (fp_size == sizeof(double))
     fp_single = false;
   else
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index ce3ea8bb0b..390bb93987 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -50,19 +50,19 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
 void eam_fs_gpu_clear();
 int** eam_fs_gpu_compute_n(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist,
-                        int **jnum,  const double cpu_time, bool &success,
-                        int &inum, void **fp_ptr);
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        int **ilist, int **jnum,  const double cpu_time,
+                        bool &success, int &inum, void **fp_ptr);
 void eam_fs_gpu_compute(const int ago, const int inum_full, const int nlocal,
-                     const int nall,double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success, void **fp_ptr);
+                        const int nall,double **host_x, int *host_type,
+                        int *ilist, int *numj, int **firstneigh,
+                        const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        const double cpu_time, bool &success, void **fp_ptr);
 void eam_fs_gpu_compute_force(int *ilist, const bool eflag, const bool vflag,
-                           const bool eatom, const bool vatom);
+                              const bool eatom, const bool vatom);
 double eam_fs_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -183,10 +183,11 @@ void PairEAMFSGPU::init_style()
   if (atom->molecular)
     maxspecial=atom->maxspecial;
   int fp_size;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = eam_fs_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
                              type2frho, rhor_spline, z2r_spline, frho_spline,
                              rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
-                             atom->nlocal, atom->nlocal+atom->nghost, 300,
+                             atom->nlocal, atom->nlocal+atom->nghost, mnf,
                              maxspecial, cell_size, gpu_mode, screen, fp_size);
   GPU_EXTRA::check_flag(success,error,world);
 
@@ -195,7 +196,6 @@ void PairEAMFSGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   if (fp_size == sizeof(double))
     fp_single = false;
   else
diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp
index abd721a327..e458ea2020 100644
--- a/src/GPU/pair_eam_gpu.cpp
+++ b/src/GPU/pair_eam_gpu.cpp
@@ -50,11 +50,11 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
 void eam_gpu_clear();
 int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist,
-                        int **jnum,  const double cpu_time, bool &success,
-                        int &inum, void **fp_ptr);
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        int **ilist, int **jnum,  const double cpu_time,
+                        bool &success, int &inum, void **fp_ptr);
 void eam_gpu_compute(const int ago, const int inum_full, const int nlocal,
                      const int nall,double **host_x, int *host_type,
                      int *ilist, int *numj, int **firstneigh,
@@ -185,10 +185,11 @@ void PairEAMGPU::init_style()
   if (atom->molecular)
     maxspecial=atom->maxspecial;
   int fp_size;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
                              type2frho, rhor_spline, z2r_spline, frho_spline,
                              rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
-                             atom->nlocal, atom->nlocal+atom->nghost, 300,
+                             atom->nlocal, atom->nlocal+atom->nghost, mnf,
                              maxspecial, cell_size, gpu_mode, screen, fp_size);
   GPU_EXTRA::check_flag(success,error,world);
 
@@ -197,7 +198,6 @@ void PairEAMGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   if (fp_size == sizeof(double))
     fp_single = false;
   else
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index 89b79f11f2..fe9dd9ba96 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -41,15 +41,16 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
-                   double **b, double **offset, double *special_lj, const int nlocal,
-                   const int nall, const int max_nbors, const int maxspecial,
-                   const double cell_size, int &gpu_mode, FILE *screen);
+                   double **b, double **offset, double *special_lj,
+                   const int nlocal, const int nall, const int max_nbors,
+                   const int maxspecial, const double cell_size,
+                   int &gpu_mode, FILE *screen);
 void gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
-                   double **b, double **offset);
+                      double **b, double **offset);
 void gauss_gpu_clear();
-int ** gauss_gpu_compute_n(const int ago, const int inum,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** gauss_gpu_compute_n(const int ago, const int inum, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
                            tagint **special, const bool eflag, const bool vflag,
                            const bool eatom, const bool vatom, int &host_start,
                            int **ilist, int **jnum,
@@ -158,9 +159,10 @@ void PairGaussGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = gauss_gpu_init(atom->ntypes+1, cutsq, a, b,
                                offset, force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp
index 19a4c77032..81966824ba 100644
--- a/src/GPU/pair_gayberne_gpu.cpp
+++ b/src/GPU/pair_gayberne_gpu.cpp
@@ -49,12 +49,12 @@ int gb_gpu_init(const int ntypes, const double gamma, const double upsilon,
                 double **host_lj3, double **host_lj4, double **offset,
                 double *special_lj, const int nlocal, const int nall,
                 const int max_nbors, const int maxspecial,
-                const double cell_size,        int &gpu_mode, FILE *screen);
+                const double cell_size, int &gpu_mode, FILE *screen);
 void gb_gpu_clear();
 int ** gb_gpu_compute_n(const int ago, const int inum, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag,
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum, const double cpu_time,
                         bool &success, double **host_quat);
@@ -207,10 +207,11 @@ void PairGayBerneGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = gb_gpu_init(atom->ntypes+1, gamma, upsilon, mu,
                             shape2, well, cutsq, sigma, epsilon, lshape, form,
                             lj1, lj2, lj3, lj4, offset, force->special_lj,
-                            atom->nlocal, atom->nlocal+atom->nghost, 300,
+                            atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp
index e15a78fb91..84d1a1a10d 100644
--- a/src/GPU/pair_lj96_cut_gpu.cpp
+++ b/src/GPU/pair_lj96_cut_gpu.cpp
@@ -160,9 +160,10 @@ void PairLJ96CutGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
new file mode 100644
index 0000000000..4f8679a8a8
--- /dev/null
+++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
@@ -0,0 +1,309 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Mike Brown (SNL)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_charmm_coul_charmm_gpu.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+#include "neigh_request.h"
+#include "universe.h"
+#include "domain.h"
+#include "gpu_extra.h"
+
+using namespace LAMMPS_NS;
+
+// External functions from cuda library for atom decomposition
+
+int crm_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
+                 double **host_lj2, double **host_lj3, double **host_lj4,
+                 double *special_lj, const int nlocal,
+                 const int nall, const int max_nbors, const int maxspecial,
+                 const double cell_size, int &gpu_mode, FILE *screen,
+                 double host_cut_ljsq, double host_cut_coulsq,
+                 double *host_special_coul, const double qqrd2e,
+                 const double cut_lj_innersq, const double cut_coul_innersq,
+                 const double denom_lj, const double denom_coul,
+                 double **epsilon, double **sigma,
+                 const bool mix_arithmetic);
+void crm_gpu_clear();
+int ** crm_gpu_compute_n(const int ago, const int inum,
+                         const int nall, double **host_x, int *host_type,
+                         double *sublo, double *subhi, tagint *tag,
+                         int **nspecial, tagint **special, const bool eflag,
+                         const bool vflag, const bool eatom,
+                         const bool vatom, int &host_start, int **ilist,
+                         int **jnum, const double cpu_time, bool &success,
+                         double *host_q, double *boxlo, double *prd);
+void crm_gpu_compute(const int ago, const int inum, const int nall,
+                     double **host_x, int *host_type, int *ilist, int *numj,
+                     int **firstneigh, const bool eflag, const bool vflag,
+                     const bool eatom, const bool vatom, int &host_start,
+                     const double cpu_time, bool &success, double *host_q,
+                     const int nlocal, double *boxlo, double *prd);
+double crm_gpu_bytes();
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmGPU::PairLJCharmmCoulCharmmGPU(LAMMPS *lmp) :
+  PairLJCharmmCoulCharmm(lmp), gpu_mode(GPU_FORCE)
+{
+  reinitflag = 0;
+  cpu_time = 0.0;
+  GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
+}
+
+/* ----------------------------------------------------------------------
+   free all arrays
+------------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmGPU::~PairLJCharmmCoulCharmmGPU()
+{
+  crm_gpu_clear();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmGPU::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  int nall = atom->nlocal + atom->nghost;
+  int inum, host_start;
+
+  bool success = true;
+  int *ilist, *numneigh, **firstneigh;
+  if (gpu_mode != GPU_FORCE) {
+    inum = atom->nlocal;
+    firstneigh = crm_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
+                                   atom->type, domain->sublo, domain->subhi,
+                                   atom->tag, atom->nspecial, atom->special,
+                                   eflag, vflag, eflag_atom, vflag_atom,
+                                   host_start, &ilist, &numneigh, cpu_time,
+                                   success, atom->q, domain->boxlo,
+                                   domain->prd);
+  } else {
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+    crm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
+                    ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
+                    vflag_atom, host_start, cpu_time, success, atom->q,
+                    atom->nlocal, domain->boxlo, domain->prd);
+  }
+  if (!success)
+    error->one(FLERR,"Insufficient memory on accelerator");
+
+  if (host_start<inum) {
+    cpu_time = MPI_Wtime();
+    cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
+    cpu_time = MPI_Wtime() - cpu_time;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmGPU::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,
+               "Pair style lj/charmm/coul/long/gpu requires atom attribute q");
+  if (force->newton_pair)
+    error->all(FLERR,
+      "Cannot use newton pair with lj/charmm/coul/long/gpu pair style");
+
+  // Repeat cutsq calculation because done after call to init_style
+
+  double cut;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0))
+        cut = init_one(i,j);
+    }
+  }
+
+  cut_lj_innersq = cut_lj_inner * cut_lj_inner;
+  cut_coul_innersq = cut_coul_inner * cut_coul_inner;
+  cut_ljsq = cut_lj * cut_lj;
+  cut_coulsq = cut_coul * cut_coul;
+  cut_bothsq = MAX(cut_ljsq,cut_coulsq);
+
+  denom_lj = (cut_ljsq-cut_lj_innersq) * (cut_ljsq-cut_lj_innersq) *
+    (cut_ljsq-cut_lj_innersq);
+  denom_lj = 1.0 / denom_lj;
+
+  denom_coul = (cut_coulsq-cut_coul_innersq) * (cut_coulsq-cut_coul_innersq) *
+    (cut_coulsq-cut_coul_innersq);
+  denom_coul = 1.0 / denom_coul;
+
+  double cell_size = sqrt(cut_bothsq) + neighbor->skin;
+
+  int maxspecial=0;
+  if (atom->molecular)
+    maxspecial=atom->maxspecial;
+
+  bool arithmetic = true;
+  for (int i = 1; i < atom->ntypes + 1; i++)
+    for (int j = i + 1; j < atom->ntypes + 1; j++) {
+      if (epsilon[i][j] != sqrt(epsilon[i][i] * epsilon[j][j]))
+        arithmetic = false;
+      if (sigma[i][j] != 0.5 * (sigma[i][i] + sigma[j][j]))
+        arithmetic = false;
+    }
+
+  int mnf = 5e-2 * neighbor->oneatom;
+  int success = crm_gpu_init(atom->ntypes+1, cut_bothsq, lj1, lj2, lj3, lj4,
+                             force->special_lj, atom->nlocal,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
+                             cell_size, gpu_mode, screen, cut_ljsq,
+                             cut_coulsq, force->special_coul, force->qqrd2e,
+                             cut_lj_innersq,cut_coul_innersq,denom_lj,
+                             denom_coul,epsilon,sigma,arithmetic);
+  GPU_EXTRA::check_flag(success,error,world);
+
+  if (gpu_mode == GPU_FORCE) {
+    int irequest = neighbor->request(this,instance_me);
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full = 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCharmmCoulCharmmGPU::memory_usage()
+{
+  double bytes = Pair::memory_usage();
+  return bytes + crm_gpu_bytes();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmGPU::cpu_compute(int start, int inum, int eflag,
+                                          int vflag, int *ilist,
+                                          int *numneigh, int **firstneigh)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+  double philj,switch1,switch2;
+  int *jlist;
+
+  evdwl = ecoul = 0.0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  double qqrd2e = force->qqrd2e;
+
+  // loop over neighbors of my atoms
+
+  for (ii = start; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_bothsq) {
+        r2inv = 1.0/rsq;
+
+        if (rsq < cut_coulsq) {
+          forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
+          if (rsq > cut_coul_innersq) {
+            switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * denom_coul;
+            forcecoul *= switch1;
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq) {
+          r6inv = r2inv*r2inv*r2inv;
+          jtype = type[j];
+          forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+          if (rsq > cut_lj_innersq) {
+            switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+              (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * denom_lj;
+            switch2 = 12.0*rsq * (cut_ljsq-rsq) *
+              (rsq-cut_lj_innersq) * denom_lj;
+            philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
+            forcelj = forcelj*switch1 + philj*switch2;
+          }
+        } else forcelj = 0.0;
+
+        fpair = (factor_coul*forcecoul + factor_lj*forcelj) * r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            ecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
+            if (rsq > cut_coul_innersq) {
+              switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+                (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) *
+                denom_coul;
+              ecoul *= switch1;
+            }
+            ecoul *= factor_coul;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq) {
+            evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
+            if (rsq > cut_lj_innersq) {
+              switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+                (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * denom_lj;
+              evdwl *= switch1;
+            }
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h
new file mode 100644
index 0000000000..d80730ca5c
--- /dev/null
+++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h
@@ -0,0 +1,62 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/charmm/gpu,PairLJCharmmCoulCharmmGPU)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_GPU_H
+#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_GPU_H
+
+#include "pair_lj_charmm_coul_charmm.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCharmmCoulCharmmGPU : public PairLJCharmmCoulCharmm {
+ public:
+  PairLJCharmmCoulCharmmGPU(LAMMPS *lmp);
+  ~PairLJCharmmCoulCharmmGPU();
+  void cpu_compute(int, int, int, int, int *, int *, int **);
+  void compute(int, int);
+  void init_style();
+  double memory_usage();
+
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
+
+ private:
+  int gpu_mode;
+  double cpu_time;
+};
+
+}
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Insufficient memory on accelerator
+
+There is insufficient memory on one of the devices specified for the gpu
+package
+
+E: Pair style lj/charmm/coul/long/gpu requires atom attribute q
+
+The atom style defined does not have this attribute.
+
+E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style
+
+Self-explanatory.
+
+*/
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index b89e4d4574..9753404d5e 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -203,9 +203,10 @@ void PairLJCharmmCoulLongGPU::init_style()
         arithmetic = false;
     }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = crml_gpu_init(atom->ntypes+1, cut_bothsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq,
                               cut_coulsq, force->special_coul, force->qqrd2e,
                               g_ewald, cut_lj_innersq,denom_lj,epsilon,sigma,
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index 50183196f8..3fc6195fa8 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -188,9 +188,10 @@ void PairLJClass2CoulLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = c2cl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp
index 55fdc2d43d..cf8158ce5f 100644
--- a/src/GPU/pair_lj_class2_gpu.cpp
+++ b/src/GPU/pair_lj_class2_gpu.cpp
@@ -157,9 +157,10 @@ void PairLJClass2GPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp
index 35062a5d71..a0dd9498c6 100644
--- a/src/GPU/pair_lj_cubic_gpu.cpp
+++ b/src/GPU/pair_lj_cubic_gpu.cpp
@@ -52,18 +52,18 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq,
                   const double cell_size, int &gpu_mode, FILE *screen);
 
 void ljcb_gpu_clear();
-int ** ljcb_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum,
-                         const double cpu_time, bool &success);
+int ** ljcb_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum, const double cpu_time,
+                          bool &success);
 void ljcb_gpu_compute(const int ago, const int inum, const int nall,
-                     double **host_x, int *host_type, int *ilist, int *numj,
-                     int **firstneigh, const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success);
+                      double **host_x, int *host_type, int *ilist, int *numj,
+                      int **firstneigh, const bool eflag, const bool vflag,
+                      const bool eatom, const bool vatom, int &host_start,
+                      const double cpu_time, bool &success);
 double ljcb_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -165,10 +165,11 @@ void PairLJCubicGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcb_gpu_init(atom->ntypes+1, cutsq, cut_inner_sq,
                               cut_inner, sigma, epsilon, lj1, lj2,
                               lj3, lj4, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
index e4823a3ea4..7932a352b3 100644
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
@@ -48,16 +48,16 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  double **host_cut_ljsq, double **host_cut_coulsq,
                  double *host_special_coul, const double qqrd2e);
 void ljc_gpu_clear();
-int ** ljc_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljc_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum, const double cpu_time,
                          bool &success, double *host_q, double *boxlo,
                          double *prd);
 void ljc_gpu_compute(const int ago, const int inum,
-                      const int nall, double **host_x, int *host_type,
+                     const int nall, double **host_x, int *host_type,
                      int *ilist, int *numj, int **firstneigh,
                      const bool eflag, const bool vflag, const bool eatom,
                      const bool vatom, int &host_start, const double cpu_time,
@@ -168,9 +168,10 @@ void PairLJCutCoulCutGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljc_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
index 1f7ae9af01..eb8e2c9c7f 100644
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
@@ -41,17 +41,17 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
-                 double **host_lj2, double **host_lj3, double **host_lj4,
-                 double **offset, double *special_lj, const int nlocal,
-                 const int nall, const int max_nbors, const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen,
-                 double **host_cut_ljsq, double **host_cut_coulsq,
-                 double *host_special_coul, const double qqrd2e,
-                 const double kappa);
+                  double **host_lj2, double **host_lj3, double **host_lj4,
+                  double **offset, double *special_lj, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen,
+                  double **host_cut_ljsq, double **host_cut_coulsq,
+                  double *host_special_coul, const double qqrd2e,
+                  const double kappa);
 void ljcd_gpu_clear();
 int ** ljcd_gpu_compute_n(const int ago, const int inum, const int nall,
-                          double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
@@ -170,9 +170,10 @@ void PairLJCutCoulDebyeGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq,
                               cut_coulsq, force->special_coul,
                               force->qqrd2e, kappa);
diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
index 6c25412ae8..e071245a56 100644
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@@ -59,9 +59,9 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const double e_shift, const double f_shift,
                  const double alpha);
 void ljd_gpu_clear();
-int ** ljd_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljd_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum, const double cpu_time,
@@ -185,9 +185,10 @@ void PairLJCutCoulDSFGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e, e_shift,
                              f_shift, alpha);
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index 50776de795..cff48afd1e 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -58,8 +58,8 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   double *host_special_coul, const double qqrd2e,
                   const double g_ewald);
 void ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                    double **host_lj2, double **host_lj3, double **host_lj4,
-                    double **offset, double **host_lj_cutsq);
+                     double **host_lj2, double **host_lj3, double **host_lj4,
+                     double **offset, double **host_lj_cutsq);
 void ljcl_gpu_clear();
 int ** ljcl_gpu_compute_n(const int ago, const int inum,
                           const int nall, double **host_x, int *host_type,
@@ -193,9 +193,10 @@ void PairLJCutCoulLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
index 33ba418533..d686ea4d88 100644
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
@@ -48,15 +48,17 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   const int nall, const int max_nbors, const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen,
                   double **host_cut_ljsq, double host_cut_coulsq,
-                  double *host_special_coul, const int order, const double qqrd2e);
+                  double *host_special_coul, const int order,
+                  const double qqrd2e);
 void ljcm_gpu_clear();
-int ** ljcm_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljcm_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
-                          bool &success, double *host_q, double *boxlo, double *prd);
+                          bool &success, double *host_q, double *boxlo,
+                          double *prd);
 void ljcm_gpu_compute(const int ago, const int inum, const int nall,
                       double **host_x, int *host_type, int *ilist, int *numj,
                       int **firstneigh, const bool eflag, const bool vflag,
@@ -177,12 +179,13 @@ void PairLJCutCoulMSMGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               force->kspace->get_gcons(),
                               force->kspace->get_dgcons(),
                               offset, force->special_lj,
                               atom->nlocal, atom->nlocal+atom->nghost,
-                              300, maxspecial, cell_size, gpu_mode, screen,
+                              mnf, maxspecial, cell_size, gpu_mode, screen,
                               cut_ljsq, cut_coulsq, force->special_coul,
                               force->kspace->order, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
index ae93cd9010..16eef6e8e8 100644
--- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
@@ -173,9 +173,10 @@ void PairLJCutDipoleCutGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dpl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
index 8e7d5baddc..b7c29cedb8 100644
--- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
@@ -52,29 +52,30 @@ using namespace MathConst;
 // External functions from cuda library for atom decomposition
 
 int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
-                 double **host_lj2, double **host_lj3, double **host_lj4,
-                 double **offset, double *special_lj, const int nlocal,
-                 const int nall, const int max_nbors, const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen,
-                 double **host_cut_ljsq, const double host_cut_coulsq,
-                 double *host_special_coul, const double qqrd2e, const double g_ewald);
+                  double **host_lj2, double **host_lj3, double **host_lj4,
+                  double **offset, double *special_lj, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen,
+                  double **host_cut_ljsq, const double host_cut_coulsq,
+                  double *host_special_coul, const double qqrd2e,
+                  const double g_ewald);
 void dplj_gpu_clear();
 int ** dplj_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag,
-                         int **nspecial, tagint **special, const bool eflag,
-                         const bool vflag, const bool eatom, const bool vatom,
-                         int &host_start, int **ilist, int **jnum,
-                         const double cpu_time, bool &success,
-                         double *host_q, double **host_mu,
-                         double *boxlo, double *prd);
+                          const int nall, double **host_x, int *host_type,
+                          double *sublo, double *subhi, tagint *tag,
+                          int **nspecial, tagint **special, const bool eflag,
+                          const bool vflag, const bool eatom, const bool vatom,
+                          int &host_start, int **ilist, int **jnum,
+                          const double cpu_time, bool &success,
+                          double *host_q, double **host_mu,
+                          double *boxlo, double *prd);
 void dplj_gpu_compute(const int ago, const int inum,
-                     const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag, const bool eatom,
-                     const bool vatom, int &host_start, const double cpu_time,
-                     bool &success, double *host_q, double **host_mu,
-                     const int nlocal, double *boxlo, double *prd);
+                      const int nall, double **host_x, int *host_type,
+                      int *ilist, int *numj, int **firstneigh,
+                      const bool eflag, const bool vflag, const bool eatom,
+                      const bool vatom, int &host_start, const double cpu_time,
+                      bool &success, double *host_q, double **host_mu,
+                      const int nlocal, double *boxlo, double *prd);
 double dplj_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -196,9 +197,10 @@ void PairLJCutDipoleLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dplj_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index 2b2773b920..edd2a7feb0 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -47,13 +47,13 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const double cell_size, int &gpu_mode, FILE *screen);
 
 void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                   double **host_lj2, double **host_lj3, double **host_lj4,
-                   double **offset);
+                    double **host_lj2, double **host_lj3, double **host_lj4,
+                    double **offset);
 
 void ljl_gpu_clear();
-int ** ljl_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljl_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -164,9 +164,10 @@ void PairLJCutGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 3e852513b2..9584c6f68a 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -229,10 +229,11 @@ void PairLJCutTIP4PLongGPU::init_style()
       error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style");
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
                              typeH, typeO, alpha, qdist,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq,
                              cut_coulsq, cut_coulsqplus,
                              force->special_coul, force->qqrd2e,
diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
index 533f9d9070..da0c720c74 100644
--- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
@@ -50,31 +50,31 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
-                  double **host_lj2, double **host_lj3, double **host_lj4,
-                  double **offset, double **shift, double *special_lj, const int nlocal,
-                  const int nall, const int max_nbors, const int maxspecial,
-                  const double cell_size, int &gpu_mode, FILE *screen,
-                  double **host_cut_ljsq, double host_cut_coulsq,
-                  double *host_special_coul, const double qqrd2e,
-                  const double g_ewald);
+                   double **host_lj2, double **host_lj3, double **host_lj4,
+                   double **offset, double **shift, double *special_lj,
+                   const int nlocal, const int nall, const int max_nbors,
+                   const int maxspecial, const double cell_size,
+                   int &gpu_mode, FILE *screen, double **host_cut_ljsq,
+                   double host_cut_coulsq, double *host_special_coul,
+                   const double qqrd2e, const double g_ewald);
 int ljecl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                    double **host_lj2, double **host_lj3, double **host_lj4,
-                    double **offset, double **shift, double **host_lj_cutsq);
+                     double **host_lj2, double **host_lj3, double **host_lj4,
+                     double **offset, double **shift, double **host_lj_cutsq);
 void ljecl_gpu_clear();
 int ** ljecl_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag,
-                          int **nspecial, tagint **special, const bool eflag,
-                          const bool vflag, const bool eatom, const bool vatom,
-                          int &host_start, int **ilist, int **jnum,
-                          const double cpu_time, bool &success, double *host_q,
-                          double *boxlo, double *prd);
+                           const int nall, double **host_x, int *host_type,
+                           double *sublo, double *subhi, tagint *tag,
+                           int **nspecial, tagint **special, const bool eflag,
+                           const bool vflag, const bool eatom, const bool vatom,
+                           int &host_start, int **ilist, int **jnum,
+                           const double cpu_time, bool &success, double *host_q,
+                           double *boxlo, double *prd);
 void ljecl_gpu_compute(const int ago, const int inum, const int nall,
-                      double **host_x, int *host_type, int *ilist, int *numj,
-                      int **firstneigh, const bool eflag, const bool vflag,
-                      const bool eatom, const bool vatom, int &host_start,
-                      const double cpu_time, bool &success, double *host_q,
-                      const int nlocal, double *boxlo, double *prd);
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag, const bool vflag,
+                       const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, double *host_q,
+                       const int nlocal, double *boxlo, double *prd);
 double ljecl_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -193,9 +193,10 @@ void PairLJExpandCoulLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljecl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, shift, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index d3745dce56..0e86e41255 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -47,8 +47,8 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const int maxspecial, const double cell_size, int &gpu_mode,
                  FILE *screen);
 void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                   double **host_lj2, double **host_lj3, double **host_lj4,
-                   double **offset, double **shift);
+                    double **host_lj2, double **host_lj3, double **host_lj4,
+                    double **offset, double **shift);
 void lje_gpu_clear();
 int ** lje_gpu_compute_n(const int ago, const int inum, const int nall,
                          double **host_x, int *host_type, double *sublo,
@@ -161,9 +161,10 @@ void PairLJExpandGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = lje_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, shift, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp
index 1bffbcd0b9..a605ebd6c4 100644
--- a/src/GPU/pair_lj_gromacs_gpu.cpp
+++ b/src/GPU/pair_lj_gromacs_gpu.cpp
@@ -43,16 +43,17 @@ using namespace LAMMPS_NS;
 
 int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_lj2, double **host_lj3, double **host_lj4,
-                   double *special_lj, const int inum,
-                   const int nall, const int max_nbors, const int maxspecial,
+                   double *special_lj, const int inum, const int nall,
+                   const int max_nbors, const int maxspecial,
                    const double cell_size, int &gpu_mode, FILE *screen,
-                   double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
-                   double **host_ljsw4, double **host_ljsw5,
-                   double **cut_inner, double **cut_innersq);
+                   double **host_ljsw1, double **host_ljsw2,
+                   double **host_ljsw3, double **host_ljsw4,
+                   double **host_ljsw5, double **cut_inner,
+                   double **cut_innersq);
 void ljgrm_gpu_clear();
-int ** ljgrm_gpu_compute_n(const int ago, const int inum_full,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljgrm_gpu_compute_n(const int ago, const int inum_full, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
                            tagint **special, const bool eflag, const bool vflag,
                            const bool eatom, const bool vatom, int &host_start,
                            int **ilist, int **jnum, const double cpu_time,
@@ -164,9 +165,10 @@ void PairLJGromacsGPU::init_style()
   if (atom->molecular)
     maxspecial=atom->maxspecial;
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljgrm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                                                  force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, ljsw1, ljsw2,
                                ljsw3, ljsw4, ljsw5, cut_inner, cut_inner_sq);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
index a3ba87c82e..df2310e904 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
@@ -197,9 +197,10 @@ void PairLJSDKCoulLongGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = sdkl_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3,
                               lj4, offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq,
                               cut_coulsq, force->special_coul,
                               force->qqrd2e, g_ewald);
diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp
index baf341c25a..5a1960e4c8 100644
--- a/src/GPU/pair_lj_sdk_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_gpu.cpp
@@ -166,9 +166,10 @@ void PairLJSDKGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = sdk_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
index 6f0ebc58b7..470c2f049e 100644
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
@@ -48,21 +48,21 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_cut_ljsq, double **host_cut_coulsq,
                    double *host_special_coul, const double qqrd2e);
 void dplsf_gpu_clear();
-int ** dplsf_gpu_compute_n(const int ago, const int inum,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** dplsf_gpu_compute_n(const int ago, const int inum, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
                            tagint **special, const bool eflag, const bool vflag,
                            const bool eatom, const bool vatom, int &host_start,
                            int **ilist, int **jnum, const double cpu_time,
                            bool &success, double *host_q, double **host_mu,
                            double *boxlo, double *prd);
-void dplsf_gpu_compute(const int ago, const int inum,
-                       const int nall, double **host_x, int *host_type,
-                       int *ilist, int *numj, int **firstneigh,
-                       const bool eflag, const bool vflag, const bool eatom,
-                       const bool vatom, int &host_start, const double cpu_time,
-                       bool &success, double *host_q, double **host_mu, const int nlocal,
-                       double *boxlo, double *prd);
+void dplsf_gpu_compute(const int ago, const int inum, const int nall,
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag, const bool vflag,
+                       const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, double *host_q,
+                       double **host_mu, const int nlocal, double *boxlo,
+                       double *prd);
 double dplsf_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -172,9 +172,10 @@ void PairLJSFDipoleSFGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dplsf_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                                force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                                force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp
index e9e6eedde8..05e92909da 100644
--- a/src/GPU/pair_mie_cut_gpu.cpp
+++ b/src/GPU/pair_mie_cut_gpu.cpp
@@ -47,9 +47,9 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 void mie_gpu_clear();
-int ** mie_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** mie_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -161,9 +161,10 @@ void PairMIECutGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = mie_gpu_init(atom->ntypes+1, cutsq, mie1, mie2, mie3, mie4,
                              gamA, gamR, offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp
index 75ca5627ba..d929c76930 100644
--- a/src/GPU/pair_morse_gpu.cpp
+++ b/src/GPU/pair_morse_gpu.cpp
@@ -46,9 +46,9 @@ int mor_gpu_init(const int ntypes, double **cutsq, double **host_morse1,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 void mor_gpu_clear();
-int ** mor_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** mor_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -157,9 +157,10 @@ void PairMorseGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = mor_gpu_init(atom->ntypes+1, cutsq, morse1, r0, alpha, d0,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp
index b6c212da6f..c816ad9166 100644
--- a/src/GPU/pair_resquared_gpu.cpp
+++ b/src/GPU/pair_resquared_gpu.cpp
@@ -44,16 +44,16 @@ using namespace LAMMPS_NS;
 
 int re_gpu_init(const int ntypes, double **shape, double **well,
                 double **cutsq, double **sigma, double **epsilon,
-                int **form, double **host_lj1,
-                double **host_lj2, double **host_lj3, double **host_lj4,
-                double **offset, double *special_lj, const int nlocal,
-                const int nall,        const int max_nbors, const int maxspecial,
-                const double cell_size,        int &gpu_mode, FILE *screen);
+                int **form, double **host_lj1, double **host_lj2,
+                double **host_lj3, double **host_lj4, double **offset,
+                double *special_lj, const int nlocal, const int nall,
+                const int max_nbors, const int maxspecial,
+                const double cell_size, int &gpu_mode, FILE *screen);
 void re_gpu_clear();
 int ** re_gpu_compute_n(const int ago, const int inum, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag,
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum, const double cpu_time,
                         bool &success, double **host_quat);
@@ -205,10 +205,11 @@ void PairRESquaredGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = re_gpu_init(atom->ntypes+1, shape1, well, cutsq, sigma,
                             epsilon, form, lj1, lj2, lj3, lj4, offset,
                             force->special_lj, atom->nlocal,
-                            atom->nlocal+atom->nghost, 300, maxspecial,
+                            atom->nlocal+atom->nghost, mnf, maxspecial,
                             cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp
index c9eb55157a..5a3ad0c577 100644
--- a/src/GPU/pair_soft_gpu.cpp
+++ b/src/GPU/pair_soft_gpu.cpp
@@ -48,13 +48,13 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **prefactor,
 void soft_gpu_reinit(const int ntypes, double **cutsq, double **host_prefactor,
                      double **host_cut);
 void soft_gpu_clear();
-int ** soft_gpu_compute_n(const int ago, const int inum,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
-                           tagint **special, const bool eflag, const bool vflag,
-                           const bool eatom, const bool vatom, int &host_start,
-                           int **ilist, int **jnum,
-                           const double cpu_time, bool &success);
+int ** soft_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum,
+                          const double cpu_time, bool &success);
 void soft_gpu_compute(const int ago, const int inum, const int nall,
                        double **host_x, int *host_type, int *ilist, int *numj,
                        int **firstneigh, const bool eflag, const bool vflag,
@@ -162,9 +162,10 @@ void PairSoftGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = soft_gpu_init(atom->ntypes+1, cutsq, prefactor, cut,
                               force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp
index 3d851121e0..7bfbe2810f 100644
--- a/src/GPU/pair_sw_gpu.cpp
+++ b/src/GPU/pair_sw_gpu.cpp
@@ -38,31 +38,27 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
-                const double cell_size, int &gpu_mode, FILE *screen,
-                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-                const double* sw_epsilon, const double* sw_sigma,
-                const double* sw_lambda, const double* sw_gamma,
-                const double* sw_costheta, const double* sw_biga,
-                const double* sw_bigb, const double* sw_powerp,
-                const double* sw_powerq, const double* sw_cut,
-                const double* sw_cutsq);
+int sw_gpu_init(const int ntypes, const int inum, const int nall,
+                const int max_nbors, const double cell_size, int &gpu_mode,
+                FILE *screen, double **ncutsq, double **ncut, double **sigma,
+                double **powerp, double **powerq, double **sigma_gamma,
+                double **c1, double **c2, double **c3,double **c4,
+                double **c5, double **c6, double ***lambda_epsilon,
+                double ***costheta, const int *map, int ***e2param);
 void sw_gpu_clear();
-int ** sw_gpu_compute_n(const int ago, const int inum,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** sw_gpu_compute_n(const int ago, const int inum, const int nall,
+                        double **host_x, int *host_type, double *sublo,
+                        double *subhi, tagint *tag, int **nspecial,
                         tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum,
                         const double cpu_time, bool &success);
-void sw_gpu_compute(const int ago, const int nloc, const int nall, const int ln,
-                    double **host_x, int *host_type, int *ilist, int *numj,
-                    int **firstneigh, const bool eflag, const bool vflag,
-                    const bool eatom, const bool vatom, int &host_start,
-                    const double cpu_time, bool &success);
+void sw_gpu_compute(const int ago, const int nloc, const int nall,
+                    const int ln, double **host_x, int *host_type, int *ilist,
+                    int *numj, int **firstneigh, const bool eflag,
+                    const bool vflag, const bool eatom, const bool vatom,
+                    int &host_start, const double cpu_time, bool &success);
 double sw_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 #define MAXLINE 1024
 #define DELTA 4
@@ -159,55 +155,84 @@ void PairSWGPU::init_style()
   if (force->newton_pair != 0)
     error->all(FLERR,"Pair style sw/gpu requires newton pair off");
 
-  double *epsilon, *sigma, *lambda, *gamma;
-  double *biga, *bigb, *powerp, *powerq;
-  double *_cut, *_cutsq, *costheta;
-  epsilon = sigma = lambda = gamma = nullptr;
-  biga = bigb = powerp = powerq = nullptr;
-  _cut = _cutsq = costheta = nullptr;
+  double **c1, **c2, **c3, **c4, **c5, **c6;
+  double **ncutsq, **ncut, **sigma, **powerp, **powerq, **sigma_gamma;
+  double ***lambda_epsilon, ***costheta;
+  c1 = c2 = c3 = c4 = c5 = c6 = nullptr;
+  ncutsq = ncut = sigma = powerp = powerq = sigma_gamma = nullptr;
+  lambda_epsilon = costheta = nullptr;
 
-  memory->create(epsilon,nparams,"pair:epsilon");
-  memory->create(sigma,nparams,"pair:sigma");
-  memory->create(lambda,nparams,"pair:lambda");
-  memory->create(gamma,nparams,"pair:gamma");
-  memory->create(biga,nparams,"pair:biga");
-  memory->create(bigb,nparams,"pair:bigb");
-  memory->create(powerp,nparams,"pair:powerp");
-  memory->create(powerq,nparams,"pair:powerq");
-  memory->create(_cut,nparams,"pair:_cut");
-  memory->create(_cutsq,nparams,"pair:_cutsq");
-  memory->create(costheta,nparams,"pair:costheta");
+  const int tp1 = atom->ntypes + 1;
 
-  for (int i = 0; i < nparams; i++) {
-    epsilon[i] = params[i].epsilon;
-    sigma[i] = params[i].sigma;
-    lambda[i] = params[i].lambda;
-    gamma[i] = params[i].gamma;
-    biga[i] = params[i].biga;
-    bigb[i] = params[i].bigb;
-    powerp[i] = params[i].powerp;
-    powerq[i] = params[i].powerq;
-    _cut[i] = params[i].cut;
-    _cutsq[i] = params[i].cutsq;
-    costheta[i] = params[i].costheta;
+  memory->create(ncutsq, tp1, tp1, "pair:ncutsq");
+  memory->create(ncut, tp1, tp1, "pair:ncut");
+  memory->create(sigma, tp1, tp1, "pair:sigma");
+  memory->create(powerp, tp1, tp1, "pair:powerp");
+  memory->create(powerq, tp1, tp1, "pair:powerq");
+  memory->create(sigma_gamma, tp1, tp1, "pair:sigma_gamma");
+  memory->create(c1, tp1, tp1, "pair:c1");
+  memory->create(c2, tp1, tp1, "pair:c2");
+  memory->create(c3, tp1, tp1, "pair:c3");
+  memory->create(c4, tp1, tp1, "pair:c4");
+  memory->create(c5, tp1, tp1, "pair:c5");
+  memory->create(c6, tp1, tp1, "pair:c6");
+  memory->create(lambda_epsilon, tp1, tp1, tp1, "pair:lambda_epsilon");
+  memory->create(costheta, tp1, tp1, tp1, "pair:costheta");
+
+  for (int ii = 1; ii < tp1; ii++) {
+    int i = map[ii];
+    for (int jj = 1; jj < tp1; jj++) {
+      int j = map[jj];
+      if (i < 0 || j < 0)
+        continue;
+      else {
+        int ijparam = elem2param[i][j][j];
+        ncutsq[ii][jj] = params[ijparam].cutsq;
+        ncut[ii][jj] = params[ijparam].cut;
+        sigma[ii][jj] = params[ijparam].sigma;
+        powerp[ii][jj] = params[ijparam].powerp;
+        powerq[ii][jj] = params[ijparam].powerq;
+        sigma_gamma[ii][jj] = params[ijparam].sigma_gamma;
+        c1[ii][jj] = params[ijparam].c1;
+        c2[ii][jj] = params[ijparam].c2;
+        c3[ii][jj] = params[ijparam].c3;
+        c4[ii][jj] = params[ijparam].c4;
+        c5[ii][jj] = params[ijparam].c5;
+        c6[ii][jj] = params[ijparam].c6;
+      }
+
+      for (int kk = 1; kk < tp1; kk++) {
+        int k = map[kk];
+        if (k < 0)
+          continue;
+        else {
+          int ijkparam = elem2param[i][j][k];
+          costheta[ii][jj][kk] = params[ijkparam].costheta;
+          lambda_epsilon[ii][jj][kk] = params[ijkparam].lambda_epsilon;
+        }
+      }
+    }
   }
 
-  int success = sw_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 300,
-                            cell_size, gpu_mode, screen, map, nelements,
-                            elem2param, nparams, epsilon,
-                            sigma, lambda, gamma, costheta, biga, bigb,
-                            powerp, powerq, _cut, _cutsq);
+  int mnf = 5e-2 * neighbor->oneatom;
+  int success = sw_gpu_init(tp1, atom->nlocal, atom->nlocal+atom->nghost, mnf,
+                            cell_size, gpu_mode, screen, ncutsq, ncut, sigma,
+                            powerp, powerq, sigma_gamma,  c1, c2, c3, c4, c5,
+                            c6, lambda_epsilon, costheta, map, elem2param);
 
-  memory->destroy(epsilon);
+  memory->destroy(ncutsq);
+  memory->destroy(ncut);
   memory->destroy(sigma);
-  memory->destroy(lambda);
-  memory->destroy(gamma);
-  memory->destroy(biga);
-  memory->destroy(bigb);
   memory->destroy(powerp);
   memory->destroy(powerq);
-  memory->destroy(_cut);
-  memory->destroy(_cutsq);
+  memory->destroy(sigma_gamma);
+  memory->destroy(c1);
+  memory->destroy(c2);
+  memory->destroy(c3);
+  memory->destroy(c4);
+  memory->destroy(c5);
+  memory->destroy(c6);
+  memory->destroy(lambda_epsilon);
   memory->destroy(costheta);
 
   GPU_EXTRA::check_flag(success,error,world);
@@ -218,7 +243,6 @@ void PairSWGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser=2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp
index e3cb740e0e..05b76d9adb 100644
--- a/src/GPU/pair_table_gpu.cpp
+++ b/src/GPU/pair_table_gpu.cpp
@@ -231,9 +231,10 @@ void PairTableGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = table_gpu_init(atom->ntypes+1, cutsq, table_coeffs, table_data,
                                force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, tabstyle, ntables,
                                tablength);
   GPU_EXTRA::check_flag(success,error,world);
@@ -243,7 +244,6 @@ void PairTableGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   memory->destroy(table_coeffs);
   memory->destroy(table_data);
 }
diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp
index 8758150956..e675ba6903 100644
--- a/src/GPU/pair_tersoff_gpu.cpp
+++ b/src/GPU/pair_tersoff_gpu.cpp
@@ -66,8 +66,6 @@ void tersoff_gpu_compute(const int ago, const int nlocal, const int nall,
                     const bool vflag, const bool eatom, const bool vatom,
                     int &host_start, const double cpu_time, bool &success);
 double tersoff_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 #define MAXLINE 1024
 #define DELTA 4
@@ -216,8 +214,9 @@ void PairTersoffGPU::init_style()
     _cutsq[i] = params[i].cutsq;
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = tersoff_gpu_init(atom->ntypes+1, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300,
+                                 atom->nlocal+atom->nghost, mnf,
                                  cell_size, gpu_mode, screen, map, nelements,
                                  elem2param, nparams, lam1, lam2, lam3,
                                  powermint, biga, bigb, bigr, bigd,
@@ -252,7 +251,6 @@ void PairTersoffGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp
index 71734c1c09..98a7248c1f 100644
--- a/src/GPU/pair_tersoff_mod_gpu.cpp
+++ b/src/GPU/pair_tersoff_mod_gpu.cpp
@@ -43,9 +43,10 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
   int* host_map, const int nelements, int*** host_elem2param, const int nparams,
   const double* ts_lam1, const double* ts_lam2, const double* ts_lam3,
   const double* ts_powermint, const double* ts_biga, const double* ts_bigb,
-  const double* ts_bigr, const double* ts_bigd, const double* ts_c1, const double* ts_c2,
-  const double* ts_c3, const double* ts_c4, const double* ts_c5, const double* ts_h,
-  const double* ts_beta, const double* ts_powern, const double* ts_powern_del,
+  const double* ts_bigr, const double* ts_bigd, const double* ts_c1,
+  const double* ts_c2, const double* ts_c3, const double* ts_c4,
+  const double* ts_c5, const double* ts_h, const double* ts_beta,
+  const double* ts_powern, const double* ts_powern_del,
   const double* ts_ca1, const double* ts_cutsq);
 void tersoff_mod_gpu_clear();
 int ** tersoff_mod_gpu_compute_n(const int ago, const int inum_full,
@@ -61,8 +62,6 @@ void tersoff_mod_gpu_compute(const int ago, const int nlocal, const int nall,
                     const bool vflag, const bool eatom, const bool vatom,
                     int &host_start, const double cpu_time, bool &success);
 double tersoff_mod_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 /* ---------------------------------------------------------------------- */
 
@@ -208,8 +207,9 @@ void PairTersoffMODGPU::init_style()
     _cutsq[i] = params[i].cutsq;
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = tersoff_mod_gpu_init(atom->ntypes+1, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300,
+                                 atom->nlocal+atom->nghost, mnf,
                                  cell_size, gpu_mode, screen, map, nelements,
                                  elem2param, nparams, lam1, lam2, lam3,
                                  powermint, biga, bigb, bigr, bigd,
@@ -244,7 +244,6 @@ void PairTersoffMODGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp
index e662159fa8..e17b48fec5 100644
--- a/src/GPU/pair_tersoff_zbl_gpu.cpp
+++ b/src/GPU/pair_tersoff_zbl_gpu.cpp
@@ -69,8 +69,6 @@ void tersoff_zbl_gpu_compute(const int ago, const int nlocal, const int nall,
                     const bool vflag, const bool eatom, const bool vatom,
                     int &host_start, const double cpu_time, bool &success);
 double tersoff_zbl_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 /* ---------------------------------------------------------------------- */
 
@@ -225,8 +223,9 @@ void PairTersoffZBLGPU::init_style()
     _cutsq[i] = params[i].cutsq;
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = tersoff_zbl_gpu_init(atom->ntypes+1, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300,
+                                 atom->nlocal+atom->nghost, mnf,
                                  cell_size, gpu_mode, screen, map, nelements,
                                  elem2param, nparams, lam1, lam2, lam3,
                                  powermint, biga, bigb, bigr, bigd,
@@ -266,7 +265,6 @@ void PairTersoffZBLGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp
index 87354acda9..f950bf11c3 100644
--- a/src/GPU/pair_ufm_gpu.cpp
+++ b/src/GPU/pair_ufm_gpu.cpp
@@ -43,28 +43,27 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3,
-                 double **offset, double *special_lj, const int nlocal,
-                 const int nall, const int max_nbors, const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen);
+                  double **host_uf2, double **host_uf3,
+                  double **offset, double *special_lj, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen);
 
 int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
-                   double **host_uf2, double **host_uf3,
-                   double **offset);
+                    double **host_uf2, double **host_uf3, double **offset);
 
 void ufml_gpu_clear();
-int ** ufml_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum,
-                         const double cpu_time, bool &success);
+int ** ufml_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum,
+                          const double cpu_time, bool &success);
 void ufml_gpu_compute(const int ago, const int inum, const int nall,
-                     double **host_x, int *host_type, int *ilist, int *numj,
-                     int **firstneigh, const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success);
+                      double **host_x, int *host_type, int *ilist, int *numj,
+                      int **firstneigh, const bool eflag, const bool vflag,
+                      const bool eatom, const bool vatom, int &host_start,
+                      const double cpu_time, bool &success);
 double ufml_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -166,9 +165,10 @@ void PairUFMGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
index df17b2091a..c5dd722974 100644
--- a/src/GPU/pair_vashishta_gpu.cpp
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -38,34 +38,34 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
-                const double cell_size, int &gpu_mode, FILE *screen,
-                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-                const double* cutsq, const double* r0,
-                const double* gamma, const double* eta,
-                const double* lam1inv, const double* lam4inv,
-                const double* zizj, const double* mbigd,
-                const double* dvrc, const double* big6w,
-                const double* heta, const double* bigh,
-                const double* bigw, const double* c0,
-                const double* costheta, const double* bigb,
-                const double* big2b, const double* bigc);
+int vashishta_gpu_init(const int ntypes, const int inum, const int nall,
+                       const int max_nbors, const double cell_size,
+                       int &gpu_mode, FILE *screen, int* host_map,
+                       const int nelements, int*** host_elem2param,
+                       const int nparams, const double* cutsq, const double* r0,
+                       const double* gamma, const double* eta,
+                       const double* lam1inv, const double* lam4inv,
+                       const double* zizj, const double* mbigd,
+                       const double* dvrc, const double* big6w,
+                       const double* heta, const double* bigh,
+                       const double* bigw, const double* c0,
+                       const double* costheta, const double* bigb,
+                       const double* big2b, const double* bigc);
 void vashishta_gpu_clear();
-int ** vashishta_gpu_compute_n(const int ago, const int inum,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** vashishta_gpu_compute_n(const int ago, const int inum, const int nall,
+                        double **host_x, int *host_type, double *sublo,
+                        double *subhi, tagint *tag, int **nspecial,
                         tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum,
                         const double cpu_time, bool &success);
-void vashishta_gpu_compute(const int ago, const int nloc, const int nall, const int ln,
-                    double **host_x, int *host_type, int *ilist, int *numj,
-                    int **firstneigh, const bool eflag, const bool vflag,
-                    const bool eatom, const bool vatom, int &host_start,
-                    const double cpu_time, bool &success);
+void vashishta_gpu_compute(const int ago, const int nloc, const int nall,
+                           const int ln, double **host_x, int *host_type,
+                           int *ilist, int *numj, int **firstneigh,
+                           const bool eflag, const bool vflag,
+                           const bool eatom, const bool vatom, int &host_start,
+                           const double cpu_time, bool &success);
 double vashishta_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 /* ---------------------------------------------------------------------- */
 
@@ -214,7 +214,8 @@ void PairVashishtaGPU::init_style()
     big2b[i] = params[i].big2b;
     bigc[i] = params[i].bigc;
   }
-  int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 500,
+  int mnf = 5e-2 * neighbor->oneatom;
+  int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             cell_size, gpu_mode, screen, map, nelements,
                             elem2param, nparams, cutsq, r0, gamma, eta, lam1inv,
                             lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
@@ -246,7 +247,6 @@ void PairVashishtaGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser=2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp
index 8da3b48dd5..9322f95f44 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.cpp
+++ b/src/GPU/pair_yukawa_colloid_gpu.cpp
@@ -41,24 +41,27 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a,
-                 double **host_offset, double *special_lj, const int inum,
-                 const int nall, const int max_nbors,  const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen,
-                 const double kappa);
+                       double **host_offset, double *special_lj, const int inum,
+                       const int nall, const int max_nbors,
+                       const int maxspecial, const double cell_size,
+                       int &gpu_mode, FILE *screen, const double kappa);
 void ykcolloid_gpu_clear();
 int ** ykcolloid_gpu_compute_n(const int ago, const int inum_full,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag, int **nspecial,
-                        tagint **special, const bool eflag, const bool vflag,
-                        const bool eatom, const bool vatom, int &host_start,
-                        int **ilist, int **jnum, const double cpu_time,
-                        bool &success, double *host_rad);
+                               const int nall, double **host_x, int *host_type,
+                               double *sublo, double *subhi, tagint *tag,
+                               int **nspecial, tagint **special,
+                               const bool eflag, const bool vflag,
+                               const bool eatom, const bool vatom,
+                               int &host_start, int **ilist, int **jnum,
+                               const double cpu_time, bool &success,
+                               double *host_rad);
 void ykcolloid_gpu_compute(const int ago, const int inum_full,
-                     const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success, double *host_rad);
+                           const int nall, double **host_x, int *host_type,
+                           int *ilist, int *numj, int **firstneigh,
+                           const bool eflag, const bool vflag,
+                           const bool eatom, const bool vatom, int &host_start,
+                           const double cpu_time, bool &success,
+                           double *host_rad);
 double ykcolloid_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -167,9 +170,10 @@ void PairYukawaColloidGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ykcolloid_gpu_init(atom->ntypes+1, cutsq, a,
                                    offset, force->special_lj, atom->nlocal,
-                                   atom->nlocal+atom->nghost, 300, maxspecial,
+                                   atom->nlocal+atom->nghost, mnf, maxspecial,
                                    cell_size, gpu_mode, screen, kappa);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp
index 8c133b068e..81304159a0 100644
--- a/src/GPU/pair_yukawa_gpu.cpp
+++ b/src/GPU/pair_yukawa_gpu.cpp
@@ -49,10 +49,10 @@ void yukawa_gpu_clear();
 int ** yukawa_gpu_compute_n(const int ago, const int inum_full, const int nall,
                             double **host_x, int *host_type, double *sublo,
                             double *subhi, tagint *tag, int **nspecial,
-                            tagint **special, const bool eflag, const bool vflag,
-                            const bool eatom, const bool vatom,
-                            int &host_start, int **ilist, int **jnum,
-                            const double cpu_time, bool &success);
+                            tagint **special, const bool eflag,
+                            const bool vflag, const bool eatom,
+                            const bool vatom, int &host_start, int **ilist,
+                            int **jnum, const double cpu_time, bool &success);
 void yukawa_gpu_compute(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, int *ilist, int *numj,
                         int **firstneigh, const bool eflag, const bool vflag,
@@ -159,9 +159,10 @@ void PairYukawaGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = yukawa_gpu_init(atom->ntypes+1, cutsq, kappa, a,
                                 offset, force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp
index eda0c26614..93e0588285 100644
--- a/src/GPU/pair_zbl_gpu.cpp
+++ b/src/GPU/pair_zbl_gpu.cpp
@@ -50,9 +50,9 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1,
                  const int maxspecial, const double cell_size,
                  int &gpu_mode, FILE *screen);
 void zbl_gpu_clear();
-int ** zbl_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** zbl_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -165,11 +165,12 @@ void PairZBLGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = zbl_gpu_init(atom->ntypes+1, cutsq, sw1, sw2, sw3, sw4,
                              sw5, d1a, d2a, d3a, d4a, zze,
                              cut_globalsq, cut_innersq, cut_inner,
                              atom->nlocal, atom->nlocal+atom->nghost,
-                             300, maxspecial, cell_size, gpu_mode, screen);
+                             mnf, maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp
index cc7ef8841e..61d0144b73 100644
--- a/src/GPU/pppm_gpu.cpp
+++ b/src/GPU/pppm_gpu.cpp
@@ -80,9 +80,9 @@ FFT_SCALAR* PPPM_GPU_API(init)(const int nlocal, const int nall, FILE *screen,
                                const bool respa, int &success);
 void PPPM_GPU_API(clear)(const double poisson_time);
 int PPPM_GPU_API(spread)(const int ago, const int nlocal, const int nall,
-                      double **host_x, int *host_type, bool &success,
-                      double *host_q, double *boxlo, const double delxinv,
-                      const double delyinv, const double delzinv);
+                         double **host_x, int *host_type, bool &success,
+                         double *host_q, double *boxlo, const double delxinv,
+                         const double delyinv, const double delzinv);
 void PPPM_GPU_API(interp)(const FFT_SCALAR qqrd2e_scale);
 double PPPM_GPU_API(bytes)();
 void PPPM_GPU_API(forces)(double **f);
@@ -208,9 +208,9 @@ void PPPMGPU::compute(int eflag, int vflag)
   if (triclinic == 0) {
     bool success = true;
     int flag=PPPM_GPU_API(spread)(nago, atom->nlocal, atom->nlocal +
-                              atom->nghost, atom->x, atom->type, success,
-                              atom->q, domain->boxlo, delxinv, delyinv,
-                              delzinv);
+                                  atom->nghost, atom->x, atom->type, success,
+                                  atom->q, domain->boxlo, delxinv, delyinv,
+                                  delzinv);
     if (!success)
       error->one(FLERR,"Insufficient memory on accelerator");
     if (flag != 0)
@@ -402,7 +402,7 @@ void PPPMGPU::poisson_ik()
     work1[n++] = ZEROF;
   }
 
-  fft1->compute(work1,work1,1);
+  fft1->compute(work1,work1,FFT3d::FORWARD);
 
   // if requested, compute energy and virial contribution
 
@@ -441,7 +441,7 @@ void PPPMGPU::poisson_ik()
 
   if (evflag_atom) poisson_peratom();
 
-  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+  // compute gradients of V(r) in each of 3 dims by transformimg ik*V(k)
   // FFT leaves data in 3d brick decomposition
   // copy it into inner portion of vdx,vdy,vdz arrays
 
@@ -451,12 +451,12 @@ void PPPMGPU::poisson_ik()
   for (k = nzlo_fft; k <= nzhi_fft; k++)
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkx[i]*work1[n+1];
-        work2[n+1] = -fkx[i]*work1[n];
+        work2[n] = -fkx[i]*work1[n+1];
+        work2[n+1] = fkx[i]*work1[n];
         n += 2;
       }
 
-  fft2->compute(work2,work2,-1);
+  fft2->compute(work2,work2,FFT3d::BACKWARD);
 
   n = 0;
   int x_hi = nxhi_in * 4 + 3;
@@ -473,12 +473,12 @@ void PPPMGPU::poisson_ik()
   for (k = nzlo_fft; k <= nzhi_fft; k++)
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fky[j]*work1[n+1];
-        work2[n+1] = -fky[j]*work1[n];
+        work2[n] = -fky[j]*work1[n+1];
+        work2[n+1] = fky[j]*work1[n];
         n += 2;
       }
 
-  fft2->compute(work2,work2,-1);
+  fft2->compute(work2,work2,FFT3d::BACKWARD);
 
   n = 0;
   for (k = nzlo_in; k <= nzhi_in; k++)
@@ -494,12 +494,12 @@ void PPPMGPU::poisson_ik()
   for (k = nzlo_fft; k <= nzhi_fft; k++)
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkz[k]*work1[n+1];
-        work2[n+1] = -fkz[k]*work1[n];
+        work2[n] = -fkz[k]*work1[n+1];
+        work2[n+1] = fkz[k]*work1[n];
         n += 2;
       }
 
-  fft2->compute(work2,work2,-1);
+  fft2->compute(work2,work2,FFT3d::BACKWARD);
 
   n = 0;
   for (k = nzlo_in; k <= nzhi_in; k++)
diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 9ecde81f53..54b7366003 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -263,7 +263,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
 
   nper = static_cast<int> (volfrac*volume/volume_one);
   if (nper == 0) error->all(FLERR,"Fix pour insertion count per timestep is 0");
-  int nfinal = update->ntimestep + 1 + (ninsert-1)/nper * nfreq;
+  int nfinal = update->ntimestep + 1 + ((bigint)ninsert-1)/nper * nfreq;
 
   // print stats
 
@@ -705,10 +705,10 @@ void FixPour::pre_exchange()
     if (atom->natoms < 0)
       error->all(FLERR,"Too many total atoms");
     if (mode == MOLECULE) {
-      atom->nbonds += onemols[imol]->nbonds * ninserted_mols;
-      atom->nangles += onemols[imol]->nangles * ninserted_mols;
-      atom->ndihedrals += onemols[imol]->ndihedrals * ninserted_mols;
-      atom->nimpropers += onemols[imol]->nimpropers * ninserted_mols;
+      atom->nbonds += (bigint)onemols[imol]->nbonds * ninserted_mols;
+      atom->nangles += (bigint)onemols[imol]->nangles * ninserted_mols;
+      atom->ndihedrals += (bigint)onemols[imol]->ndihedrals * ninserted_mols;
+      atom->nimpropers += (bigint)onemols[imol]->nimpropers * ninserted_mols;
     }
     if (maxtag_all >= MAXTAGINT)
       error->all(FLERR,"New atom IDs exceed maximum allowed ID");
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index f52b976b63..73d2a2f8ba 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -1446,10 +1446,10 @@ double FixWallGran::memory_usage()
 {
   int nmax = atom->nmax;
   double bytes = 0.0;
-  if (use_history) bytes += nmax*size_history * sizeof(double);  // shear history
-  if (fix_rigid) bytes += nmax * sizeof(int);                    // mass_rigid
+  if (use_history) bytes += (double)nmax*size_history * sizeof(double);  // shear history
+  if (fix_rigid) bytes += (double)nmax * sizeof(int);                    // mass_rigid
   // store contacts
-  if (peratom_flag) bytes += nmax*size_peratom_cols*sizeof(double);
+  if (peratom_flag) bytes += (double)nmax*size_peratom_cols*sizeof(double);
   return bytes;
 }
 
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index d4199c2023..5e670a0a07 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -346,11 +346,11 @@ double FixWallGranRegion::memory_usage()
   int nmax = atom->nmax;
   double bytes = 0.0;
   if (use_history) {                                   // shear history
-    bytes += nmax * sizeof(int);                   // ncontact
-    bytes += nmax*tmax * sizeof(int);              // walls
-    bytes += nmax*tmax*size_history * sizeof(double);  // history_many
+    bytes += (double)nmax * sizeof(int);                   // ncontact
+    bytes += (double)nmax*tmax * sizeof(int);              // walls
+    bytes += (double)nmax*tmax*size_history * sizeof(double);  // history_many
   }
-  if (fix_rigid) bytes += nmax * sizeof(int);      // mass_rigid
+  if (fix_rigid) bytes += (double)nmax * sizeof(int);      // mass_rigid
   return bytes;
 }
 
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index 7b7586d355..4deb828d76 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -793,6 +793,6 @@ void PairGranHookeHistory::unpack_forward_comm(int n, int first, double *buf)
 
 double PairGranHookeHistory::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 215926e23e..cc210138eb 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -1759,7 +1759,7 @@ void PairGranular::unpack_forward_comm(int n, int first, double *buf)
 
 double PairGranular::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index 3b26719a51..6b702c15d5 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -13,7 +13,8 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Axel Kohlmeyer (Temple U),
-                         Ryan S. Elliott (UMN)
+                         Ryan S. Elliott (UMN),
+                         Yaser Afshar (UMN)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -55,11 +56,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_store_kim.h"
-#include <cstring>
+
+#include "error.h"
+
 extern "C" {
 #include "KIM_SimulatorModel.h"
 }
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -114,27 +116,27 @@ int FixStoreKIM::setmask()
 
 /* ---------------------------------------------------------------------- */
 
-void FixStoreKIM::setptr(const char *name, void *ptr)
+void FixStoreKIM::setptr(const std::string &name, void *ptr)
 {
-  if (strcmp(name,"simulator_model") == 0) {
+  if (name == "simulator_model") {
     if (simulator_model) {
       KIM_SimulatorModel *sm = (KIM_SimulatorModel *)simulator_model;
       KIM_SimulatorModel_Destroy(&sm);
     }
     simulator_model = ptr;
-  } else if (strcmp(name,"model_name") == 0) {
+  } else if (name == "model_name") {
     if (model_name) {
       char *mn = (char *)model_name;
       delete[] mn;
     }
     model_name = ptr;
-  } else if (strcmp(name,"model_units") == 0) {
+  } else if (name == "model_units") {
     if (model_units) {
       char *mu = (char *)model_units;
       delete[] mu;
     }
     model_units = ptr;
-  } else if (strcmp(name,"user_units") == 0) {
+  } else if (name == "user_units") {
     if (user_units) {
       char *uu = (char *)user_units;
       delete[] uu;
@@ -145,11 +147,11 @@ void FixStoreKIM::setptr(const char *name, void *ptr)
 
 /* ---------------------------------------------------------------------- */
 
-void *FixStoreKIM::getptr(const char *name)
+void *FixStoreKIM::getptr(const std::string &name)
 {
-  if (strcmp(name,"simulator_model") == 0) return simulator_model;
-  else if (strcmp(name,"model_name") == 0) return model_name;
-  else if (strcmp(name,"model_units") == 0) return model_units;
-  else if (strcmp(name,"user_units") == 0) return user_units;
+  if (name == "simulator_model") return simulator_model;
+  else if (name == "model_name") return model_name;
+  else if (name == "model_units") return model_units;
+  else if (name == "user_units") return user_units;
   else return nullptr;
 }
diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h
index 5775056876..63a2edb74e 100644
--- a/src/KIM/fix_store_kim.h
+++ b/src/KIM/fix_store_kim.h
@@ -13,7 +13,8 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Axel Kohlmeyer (Temple U),
-                         Ryan S. Elliott (UMN)
+                         Ryan S. Elliott (UMN),
+                         Yaser Afshar (UMN)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -73,8 +74,8 @@ class FixStoreKIM : public Fix {
   ~FixStoreKIM();
   int setmask();
 
-  void  setptr(const char *, void *);
-  void *getptr(const char *);
+  void  setptr(const std::string &, void *);
+  void *getptr(const std::string &);
 
  private:
   void *simulator_model;        // pointer to KIM simulator model class
diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp
new file mode 100644
index 0000000000..88072d1fda
--- /dev/null
+++ b/src/KIM/kim_command.cpp
@@ -0,0 +1,135 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Yaser Afshar (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.1.0 (and newer) package
+------------------------------------------------------------------------- */
+
+#include "kim_command.h"
+
+#include "citeme.h"
+#include "error.h"
+
+// include KIM sub-command headers here
+#include "kim_init.h"
+#include "kim_interactions.h"
+#include "kim_param.h"
+#include "kim_property.h"
+#include "kim_query.h"
+
+using namespace LAMMPS_NS;
+
+static constexpr const char *const cite_openkim =
+  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "@Article{tadmor:elliott:2011,\n"
+  " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
+  "and C. A. Becker},\n"
+  " title = {The potential of atomistic simulations and the {K}nowledgebase of "
+  "{I}nteratomic {M}odels},\n"
+  " journal = {{JOM}},\n"
+  " year =    2011,\n"
+  " volume =  63,\n"
+  " number =  17,\n"
+  " pages =   {17},\n"
+  " doi =     {10.1007/s11837-011-0102-6}\n"
+  "}\n\n";
+
+static constexpr const char *const cite_openkim_query =
+  "OpenKIM query: https://doi.org/10.1063/5.0014267\n\n"
+  "@Article{karls:bierbaum:2020,\n"
+  " author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott "
+  "and J. P. Sethna and E. B. Tadmor},\n"
+  " title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic "
+  "material property computation engine},\n"
+  " journal = {{T}he {J}ournal of {C}hemical {P}hysics},\n"
+  " year =    2020,\n"
+  " volume =  153,\n"
+  " number =  6,\n"
+  " pages =   {064104},\n"
+  " doi =     {10.1063/5.0014267}\n"
+  "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+void KimCommand::command(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kim command");
+
+  const std::string subcmd(arg[0]);
+  narg--;
+  arg++;
+
+  if (lmp->citeme) lmp->citeme->add(cite_openkim);
+
+  if (subcmd == "init") {
+    KimInit *cmd = new KimInit(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "interactions") {
+    KimInteractions *cmd = new KimInteractions(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "param") {
+    KimParam *cmd = new KimParam(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "property") {
+    KimProperty *cmd = new KimProperty(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "query") {
+    if (lmp->citeme) lmp->citeme->add(cite_openkim_query);
+    KimQuery *cmd = new KimQuery(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else error->all(FLERR, fmt::format("Unknown kim subcommand {}", subcmd));
+}
diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h
new file mode 100644
index 0000000000..f327e4f2f3
--- /dev/null
+++ b/src/KIM/kim_command.h
@@ -0,0 +1,83 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.1.0 (and newer) package
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(kim,KimCommand)
+
+#else
+
+#ifndef LMP_KIM_COMMAND_H
+#define LMP_KIM_COMMAND_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class KimCommand : protected Pointers {
+ public:
+  KimCommand(class LAMMPS *lmp) : Pointers(lmp) {};
+  void command(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+
+*/
diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 36df368016..2eb5fcde48 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -81,32 +81,30 @@ using namespace LAMMPS_NS;
 
 void KimInit::command(int narg, char **arg)
 {
-  if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command");
+  if ((narg < 2) || (narg > 3)) error->all(FLERR, "Illegal 'kim init' command");
 
   if (domain->box_exist)
-    error->all(FLERR,"Must use 'kim_init' command before "
-                     "simulation box is defined");
-  char *model_name = new char[strlen(arg[0])+1];
-  strcpy(model_name,arg[0]);
-  char *user_units = new char[strlen(arg[1])+1];
-  strcpy(user_units,arg[1]);
+    error->all(FLERR, "Must use 'kim init' command before "
+                      "simulation box is defined");
+
+  char *model_name = utils::strdup(arg[0]);
+  char *user_units = utils::strdup(arg[1]);
   if (narg == 3) {
-    if (strcmp(arg[2],"unit_conversion_mode")==0) unit_conversion_mode = true;
+    auto arg_str = std::string(arg[2]);
+    if (arg_str == "unit_conversion_mode") unit_conversion_mode = true;
     else {
-      error->all(FLERR,fmt::format("Illegal kim_init command.\nThe argument "
-                                   "followed by unit_style {} is an optional "
-                                   "argument and when is used must "
-                                   "be unit_conversion_mode", user_units));
+      error->all(FLERR, fmt::format("Illegal 'kim init' command.\nThe argument "
+                                    "followed by unit_style {} is an optional "
+                                    "argument and when is used must "
+                                    "be unit_conversion_mode", user_units));
     }
   } else unit_conversion_mode = false;
 
   char *model_units;
   KIM_Model *pkim = nullptr;
 
-  if (universe->me == 0)
-    std::remove("kim.log");
-  if (universe->nprocs > 1)
-    MPI_Barrier(universe->uworld);
+  if (universe->me == 0) std::remove("kim.log");
+  if (universe->nprocs > 1) MPI_Barrier(universe->uworld);
 
   determine_model_type_and_units(model_name, user_units, &model_units, pkim);
 
@@ -127,43 +125,44 @@ void get_kim_unit_names(
     KIM_TimeUnit & timeUnit,
     Error * error)
 {
-  if (strcmp(system,"real") == 0) {
+  const std::string system_str(system);
+  if (system_str == "real") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(system,"metal") == 0) {
+  } else if (system_str == "metal") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_eV;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_ps;
-  } else if (strcmp(system,"si") == 0) {
+  } else if (system_str == "si") {
     lengthUnit = KIM_LENGTH_UNIT_m;
     energyUnit = KIM_ENERGY_UNIT_J;
     chargeUnit = KIM_CHARGE_UNIT_C;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(system,"cgs") == 0) {
+  } else if (system_str == "cgs") {
     lengthUnit = KIM_LENGTH_UNIT_cm;
     energyUnit = KIM_ENERGY_UNIT_erg;
     chargeUnit = KIM_CHARGE_UNIT_statC;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(system,"electron") == 0) {
+  } else if (system_str == "electron") {
     lengthUnit = KIM_LENGTH_UNIT_Bohr;
     energyUnit = KIM_ENERGY_UNIT_Hartree;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(system,"lj") == 0 ||
-             strcmp(system,"micro") ==0 ||
-             strcmp(system,"nano")==0) {
-    error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported "
-                                 "by KIM models", system));
+  } else if ((system_str == "lj") ||
+             (system_str == "micro") ||
+             (system_str == "nano")) {
+    error->all(FLERR, fmt::format("LAMMPS unit_style {} not supported "
+                                  "by KIM models", system_str));
   } else {
-    error->all(FLERR,"Unknown unit_style");
+    error->all(FLERR, "Unknown unit_style");
   }
 }
 }  // namespace
@@ -184,13 +183,13 @@ void KimInit::determine_model_type_and_units(char * model_name,
 
   int kim_error = KIM_Collections_Create(&collections);
   if (kim_error)
-    error->all(FLERR,"Unable to access KIM Collections to find Model");
+    error->all(FLERR, "Unable to access KIM Collections to find Model");
 
   auto logID = fmt::format("{}_Collections", comm->me);
   KIM_Collections_SetLogID(collections, logID.c_str());
 
   kim_error = KIM_Collections_GetItemType(collections, model_name, &itemType);
-  if (kim_error) error->all(FLERR,"KIM Model name not found");
+  if (kim_error) error->all(FLERR, "KIM Model name not found");
   KIM_Collections_Destroy(&collections);
 
   if (KIM_CollectionItemType_Equal(itemType,
@@ -207,15 +206,14 @@ void KimInit::determine_model_type_and_units(char * model_name,
                                      &units_accepted,
                                      &pkim);
 
-    if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model");
+    if (kim_error) error->all(FLERR, "Unable to load KIM Simulator Model");
 
     model_type = MO;
 
     if (units_accepted) {
       logID = fmt::format("{}_Model", comm->me);
       KIM_Model_SetLogID(pkim, logID.c_str());
-      *model_units = new char[strlen(user_units)+1];
-      strcpy(*model_units,user_units);
+      *model_units = utils::strdup(user_units);
       return;
     } else if (unit_conversion_mode) {
       KIM_Model_Destroy(&pkim);
@@ -237,23 +235,22 @@ void KimInit::determine_model_type_and_units(char * model_name,
         if (units_accepted) {
           logID = fmt::format("{}_Model", comm->me);
           KIM_Model_SetLogID(pkim, logID.c_str());
-          *model_units = new char[strlen(systems[i])+1];
-          strcpy(*model_units,systems[i]);
+          *model_units = utils::strdup(systems[i]);
           return;
         }
         KIM_Model_Destroy(&pkim);
       }
-      error->all(FLERR,"KIM Model does not support any lammps unit system");
+      error->all(FLERR, "KIM Model does not support any lammps unit system");
     } else {
       KIM_Model_Destroy(&pkim);
-      error->all(FLERR,"KIM Model does not support the requested unit system");
+      error->all(FLERR, "KIM Model does not support the requested unit system");
     }
   } else if (KIM_CollectionItemType_Equal(
              itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) {
     KIM_SimulatorModel * simulatorModel;
     kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel);
     if (kim_error)
-      error->all(FLERR,"Unable to load KIM Simulator Model");
+      error->all(FLERR, "Unable to load KIM Simulator Model");
     model_type = SM;
 
     logID = fmt::format("{}_SimulatorModel", comm->me);
@@ -261,35 +258,37 @@ void KimInit::determine_model_type_and_units(char * model_name,
 
     int sim_fields;
     int sim_lines;
-    char const * sim_field;
-    char const * sim_value;
+    char const *sim_field;
+    char const *sim_value;
     KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields);
     KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
-    for (int i=0; i < sim_fields; ++i) {
+    for (int i = 0; i < sim_fields; ++i) {
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
-          simulatorModel, i, &sim_lines, &sim_field);
+        simulatorModel, i, &sim_lines, &sim_field);
 
-      if (0 == strcmp(sim_field,"units")) {
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "units") {
         KIM_SimulatorModel_GetSimulatorFieldLine(
           simulatorModel, i, 0, &sim_value);
-        int len=strlen(sim_value)+1;
-        *model_units = new char[len];
-        strcpy(*model_units,sim_value);
+        *model_units = utils::strdup(sim_value);
         break;
       }
     }
     KIM_SimulatorModel_Destroy(&simulatorModel);
 
-    if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) {
-      error->all(FLERR,fmt::format("Incompatible units for KIM Simulator Model"
-                                   ", required units = {}", *model_units));
+    const std::string model_units_str(*model_units);
+    const std::string user_units_str(user_units);
+    if ((!unit_conversion_mode) && (model_units_str != user_units_str)) {
+      error->all(FLERR, fmt::format("Incompatible units for KIM Simulator Model"
+                                    ", required units = {}", model_units_str));
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM_Model *&pkim)
+void KimInit::do_init(char *model_name, char *user_units, char *model_units,
+                      KIM_Model *&pkim)
 {
   // create storage proxy fix. delete existing fix, if needed.
 
@@ -304,14 +303,13 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
   fix_store->setptr("model_units", (void *) model_units);
 
   // Begin output to log file
-  input->write_echo("#=== BEGIN kim-init ==========================================\n");
+  input->write_echo("#=== BEGIN kim init ==================================="
+                    "=======\n");
 
-  KIM_SimulatorModel * simulatorModel;
+  KIM_SimulatorModel *simulatorModel;
   if (model_type == SM) {
-    int kim_error =
-      KIM_SimulatorModel_Create(model_name, &simulatorModel);
-    if (kim_error)
-      error->all(FLERR,"Unable to load KIM Simulator Model");
+    int kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel);
+    if (kim_error) error->all(FLERR, "Unable to load KIM Simulator Model");
 
     auto logID = fmt::format("{}_SimulatorModel", comm->me);
     KIM_SimulatorModel_SetLogID(simulatorModel, logID.c_str());
@@ -320,21 +318,16 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
     KIM_SimulatorModel_GetSimulatorNameAndVersion(
         simulatorModel, &sim_name, &sim_version);
 
-    if (0 != strcmp(sim_name,"LAMMPS"))
-      error->all(FLERR,"Incompatible KIM Simulator Model");
+    const std::string sim_name_str(sim_name);
+    if (sim_name_str != "LAMMPS")
+      error->all(FLERR, "Incompatible KIM Simulator Model");
 
     if (comm->me == 0) {
-      std::string mesg("# Using KIM Simulator Model : ");
-      mesg += model_name;
-      mesg += "\n";
-      mesg += "# For Simulator             : ";
-      mesg += std::string(sim_name) + " " + sim_version + "\n";
-      mesg += "# Running on                : LAMMPS ";
-      mesg += lmp->version;
-      mesg += "\n";
-      mesg += "#\n";
-
-      utils::logmesg(lmp,mesg);
+      auto mesg = fmt::format("# Using KIM Simulator Model : {}\n"
+        "# For Simulator             : {} {}\n"
+        "# Running on                : LAMMPS {}\n#\n", model_name,
+        sim_name_str, sim_version, lmp->version);
+      utils::logmesg(lmp, mesg);
     }
 
     fix_store->setptr("simulator_model", (void *) simulatorModel);
@@ -349,10 +342,28 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
 
   // set units
 
-  std::string cmd("units ");
-  cmd += model_units;
+  const std::string model_units_str(model_units);
+  auto cmd = fmt::format("units {}", model_units_str);
   input->one(cmd);
 
+  // Set the skin and timestep default values as
+  // 2.0 Angstroms and 1.0 femtosecond
+
+  const std::string skin_cmd =
+    (model_units_str == "real") ? "neighbor 2.0 bin   # Angstroms":
+    (model_units_str == "metal") ? "neighbor 2.0 bin   # Angstroms":
+    (model_units_str == "si") ? "neighbor 2e-10 bin   # meters":
+    (model_units_str == "cgs") ? "neighbor 2e-8 bin   # centimeters":
+    "neighbor 3.77945224 bin   # Bohr";
+  const std::string step_cmd =
+    (model_units_str == "real") ? "timestep 1.0       # femtoseconds":
+    (model_units_str == "metal") ? "timestep 1.0e-3    # picoseconds":
+    (model_units_str == "si") ? "timestep 1e-15       # seconds":
+    (model_units_str == "cgs") ? "timestep 1e-15      # seconds":
+    "timestep 1.0              # femtoseconds";
+  input->one(skin_cmd);
+  input->one(step_cmd);
+
   if (model_type == SM) {
     int sim_fields, sim_lines;
     char const *sim_field, *sim_value;
@@ -360,13 +371,15 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
 
     // init model
 
-    for (int i=0; i < sim_fields; ++i) {
+    for (int i = 0; i < sim_fields; ++i) {
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
-          simulatorModel,i,&sim_lines,&sim_field);
-      if (0 == strcmp(sim_field,"model-init")) {
-        for (int j=0; j < sim_lines; ++j) {
+        simulatorModel, i, &sim_lines, &sim_field);
+
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "model-init") {
+        for (int j = 0; j < sim_lines; ++j) {
           KIM_SimulatorModel_GetSimulatorFieldLine(
-              simulatorModel,i,j,&sim_value);
+            simulatorModel, i, j, &sim_value);
           input->one(sim_value);
         }
         break;
@@ -394,17 +407,17 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
         &extent, &str_name, &str_desc);
         max_len = MAX(max_len, (int)strlen(str_name));
       }
-      max_len = MAX(18,max_len+1);
+      max_len = MAX(18, max_len + 1);
       mesg += fmt::format(" No.      | {:<{}} | data type  | extent\n",
                           "Parameter name", max_len);
-      mesg += fmt::format("{:-<{}}\n","-",max_len+35);
+      mesg += fmt::format("{:-<{}}\n", "-", max_len + 35);
       for (int i = 0; i < numberOfParameters; ++i) {
         KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType,
         &extent, &str_name, &str_desc);
         auto data_type = std::string("\"");
         data_type += KIM_DataType_ToString(kim_DataType) + std::string("\"");
-        mesg += fmt::format(" {:<8} | {:<{}} | {:<10} | {}\n",i+1,str_name,
-                            max_len,data_type,extent);
+        mesg += fmt::format(" {:<8} | {:<{}} | {:<10} | {}\n", i + 1, str_name,
+                            max_len, data_type, extent);
       }
     } else mesg += "No mutable parameters.\n";
 
@@ -413,7 +426,8 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
   }
 
   // End output to log file
-  input->write_echo("#=== END kim-init ============================================\n\n");
+  input->write_echo("#=== END kim init ====================================="
+                    "=======\n\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -423,7 +437,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
   // refuse conversion from or to reduced units
 
   if ((from == "lj") || (to == "lj"))
-    error->all(FLERR,"Cannot set up conversion variables for 'lj' units");
+    error->all(FLERR, "Cannot set up conversion variables for 'lj' units");
 
   // get index to internal style variables. create, if needed.
   // set conversion factors for newly created variables.
@@ -448,7 +462,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
                          nullptr};
 
   input->write_echo(fmt::format("# Conversion factors from {} to {}:\n",
-                                from,to));
+                                from, to));
 
   auto variable = input->variable;
   for (int i = 0; units[i] != nullptr; ++i) {
@@ -458,16 +472,14 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
       variable->set(var_str + " internal 1.0");
       v_unit = variable->find(var_str.c_str());
     }
-    ier = lammps_unit_conversion(units[i],
-                                 from,
-                                 to,
+    ier = lammps_unit_conversion(units[i], from, to,
                                  conversion_factor);
     if (ier != 0)
-      error->all(FLERR,fmt::format("Unable to obtain conversion factor: "
-                                   "unit = {}; from = {}; to = {}",
-                                   units[i], from, to));
+      error->all(FLERR, fmt::format("Unable to obtain conversion factor: "
+                                    "unit = {}; from = {}; to = {}",
+                                    units[i], from, to));
 
-    variable->internal_set(v_unit,conversion_factor);
+    variable->internal_set(v_unit, conversion_factor);
     input->write_echo(fmt::format("variable {:<15s} internal {:<15.12e}\n",
                                   var_str, conversion_factor));
   }
@@ -478,7 +490,15 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
 
 void KimInit::write_log_cite(char *model_name)
 {
-  KIM_Collections * collections;
+  if (!lmp->citeme) return;
+
+  std::string model_name_str(model_name);
+  std::string re = "[MS][OM]_\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d_\\d\\d\\d";
+  std::string kim_id = utils::strfind(model_name_str, re);
+
+  if (kim_id.empty()) return;
+
+  KIM_Collections *collections;
   int err = KIM_Collections_Create(&collections);
   if (err) return;
 
@@ -489,13 +509,13 @@ void KimInit::write_log_cite(char *model_name)
   if (model_type == MO) {
     err = KIM_Collections_CacheListOfItemMetadataFiles(
       collections, KIM_COLLECTION_ITEM_TYPE_portableModel,
-      model_name,&extent);
+      model_name, &extent);
   } else if (model_type == SM) {
     err = KIM_Collections_CacheListOfItemMetadataFiles(
       collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel,
       model_name, &extent);
   } else {
-    error->all(FLERR,"Unknown model type");
+    error->all(FLERR, "Unknown model type");
   }
 
   if (err) {
@@ -503,19 +523,23 @@ void KimInit::write_log_cite(char *model_name)
     return;
   }
 
+  auto cite_id = fmt::format("OpenKIM potential: https://openkim.org/cite/"
+                             "{}#item-citation\n\n",kim_id);
+
   for (int i = 0; i < extent; ++i) {
-    char const * fileName;
+    char const *fileName;
     int availableAsString;
-    char const * fileString;
+    char const *fileString;
     err = KIM_Collections_GetItemMetadataFile(
-        collections, i, &fileName, nullptr, nullptr,
-        &availableAsString, &fileString);
+      collections, i, &fileName, nullptr, nullptr,
+      &availableAsString, &fileString);
     if (err) continue;
 
-    if (0 == strncmp("kimcite",fileName,7)) {
-      if ((lmp->citeme) && (availableAsString)) lmp->citeme->add(fileString);
-    }
+    if (utils::strmatch(fileName, "^kimcite") && availableAsString)
+      cite_id += fileString;
   }
 
+  lmp->citeme->add(cite_id);
+
   KIM_Collections_Destroy(&collections);
 }
diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h
index 8fa3247b22..6937ab7677 100644
--- a/src/KIM/kim_init.h
+++ b/src/KIM/kim_init.h
@@ -56,12 +56,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_init,KimInit)
-
-#else
-
 #ifndef LMP_KIM_INIT_H
 #define LMP_KIM_INIT_H
 
@@ -89,7 +83,6 @@ class KimInit : protected Pointers {
 
 }
 
-#endif
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index afb1391606..c428163688 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -83,13 +83,13 @@ using namespace LAMMPS_NS;
 
 void KimInteractions::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal kim_interactions command");
+  if (narg < 1) error->all(FLERR, "Illegal 'kim interactions' command");
 
   if (!domain->box_exist)
-    error->all(FLERR,"Must use 'kim_interactions' command after "
-                     "simulation box is defined");
+    error->all(FLERR, "Must use 'kim interactions' command after "
+                      "simulation box is defined");
 
-  do_setup(narg,arg);
+  do_setup(narg, arg);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -97,14 +97,15 @@ void KimInteractions::command(int narg, char **arg)
 void KimInteractions::do_setup(int narg, char **arg)
 {
   bool fixed_types;
-  if ((narg == 1) && (0 == strcmp("fixed_types",arg[0]))) {
+  const std::string arg_str(arg[0]);
+  if ((narg == 1) && (arg_str == "fixed_types")) {
     fixed_types = true;
   } else if (narg != atom->ntypes) {
-    error->all(FLERR,fmt::format("Illegal kim_interactions command.\nThe "
-                                 "LAMMPS simulation has {} atom type(s), but "
-                                 "{} chemical species passed to the "
-                                 "kim_interactions command",
-                                 atom->ntypes, narg));
+    error->all(FLERR, fmt::format("Illegal 'kim interactions' command.\nThe "
+                                  "LAMMPS simulation has {} atom type(s), but "
+                                  "{} chemical species passed to the "
+                                  "'kim interactions' command",
+                                  atom->ntypes, narg));
   } else {
     fixed_types = false;
   }
@@ -112,7 +113,7 @@ void KimInteractions::do_setup(int narg, char **arg)
   char *model_name = nullptr;
   KIM_SimulatorModel *simulatorModel(nullptr);
 
-  // check if we had a kim_init command by finding fix STORE/KIM
+  // check if we had a kim init command by finding fix STORE/KIM
   // retrieve model name and pointer to simulator model class instance.
   // validate model name if not given as null pointer.
 
@@ -121,10 +122,11 @@ void KimInteractions::do_setup(int narg, char **arg)
     FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
     model_name = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model");
-  } else error->all(FLERR,"Must use 'kim_init' before 'kim_interactions'");
+  } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'");
 
   // Begin output to log file
-  input->write_echo("#=== BEGIN kim_interactions ==================================\n");
+  input->write_echo("#=== BEGIN kim interactions ==========================="
+                    "=======\n");
 
   if (simulatorModel) {
     if (!fixed_types) {
@@ -149,7 +151,7 @@ void KimInteractions::do_setup(int narg, char **arg)
       bool species_is_supported;
       char const *sim_species;
       KIM_SimulatorModel_GetNumberOfSupportedSpecies(
-          simulatorModel,&sim_num_species);
+          simulatorModel, &sim_num_species);
 
       for (auto atom_type_sym : utils::split_words(atom_type_sym_list)) {
         species_is_supported = false;
@@ -160,8 +162,8 @@ void KimInteractions::do_setup(int narg, char **arg)
           if (atom_type_sym == sim_species) species_is_supported = true;
         }
         if (!species_is_supported) {
-          error->all(FLERR,fmt::format("Species '{}' is not supported by this "
-                                       "KIM Simulator Model", atom_type_sym));
+          error->all(FLERR, fmt::format("Species '{}' is not supported by this "
+                                        "KIM Simulator Model", atom_type_sym));
         }
       }
     } else {
@@ -177,11 +179,15 @@ void KimInteractions::do_setup(int narg, char **arg)
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
           simulatorModel, i, &sim_lines, &sim_field);
 
-      if (strcmp(sim_field,"units") == 0) {
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "units") {
         KIM_SimulatorModel_GetSimulatorFieldLine(
           simulatorModel, i, 0, &sim_value);
-        if (strcmp(sim_value,update->unit_style) != 0)
-          error->all(FLERR,"Incompatible units for KIM Simulator Model");
+
+        const std::string sim_value_str(sim_value);
+        const std::string unit_style_str(update->unit_style);
+        if (sim_value_str != unit_style_str)
+          error->all(FLERR, "Incompatible units for KIM Simulator Model");
       }
     }
 
@@ -189,13 +195,15 @@ void KimInteractions::do_setup(int narg, char **arg)
     for (int i = 0; i < sim_fields; ++i) {
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
         simulatorModel, i, &sim_lines, &sim_field);
-      if (strcmp(sim_field,"model-defn") == 0) {
-        if (domain->periodicity[0]&&
-            domain->periodicity[1]&&
+
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "model-defn") {
+        if (domain->periodicity[0] &&
+            domain->periodicity[1] &&
             domain->periodicity[2])
           input->one("variable kim_periodic equal 1");
-        else if (domain->periodicity[0]&&
-                 domain->periodicity[1]&&
+        else if (domain->periodicity[0] &&
+                 domain->periodicity[1] &&
                  !domain->periodicity[2])
           input->one("variable kim_periodic equal 2");
         else input->one("variable kim_periodic equal 0");
@@ -206,12 +214,12 @@ void KimInteractions::do_setup(int narg, char **arg)
         for (int j = 0; j < sim_lines; ++j) {
           KIM_SimulatorModel_GetSimulatorFieldLine(
             simulatorModel, i, j, &sim_value);
-          if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) {
+          if (utils::strmatch(sim_value, "^KIM_SET_TYPE_PARAMETERS")) {
             // Notes regarding the KIM_SET_TYPE_PARAMETERS command
             //  * This is an INTERNAL command.
             //  * It is intended for use only by KIM Simulator Models.
             //  * It is not possible to use this command outside of the context
-            //    of the kim_interactions command and KIM Simulator Models.
+            //    of the kim interactions command and KIM Simulator Models.
             //  * The command performs a transformation from symbolic
             //    string-based atom types to lammps numeric atom types for
             //    the pair_coeff and charge settings.
@@ -227,7 +235,7 @@ void KimInteractions::do_setup(int narg, char **arg)
     }
 
     if (no_model_definition)
-      error->all(FLERR,"KIM Simulator Model has no Model definition");
+      error->all(FLERR, "KIM Simulator Model has no Model definition");
 
     KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel);
 
@@ -236,7 +244,7 @@ void KimInteractions::do_setup(int narg, char **arg)
     // not a simulator model. issue pair_style and pair_coeff commands.
 
     if (fixed_types)
-      error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model");
+      error->all(FLERR, "fixed_types cannot be used with a KIM Portable Model");
 
     // NOTE: all references to arg must appear before calls to input->one()
     // as that will reset the argument vector.
@@ -250,7 +258,8 @@ void KimInteractions::do_setup(int narg, char **arg)
   }
 
   // End output to log file
-  input->write_echo("#=== END kim_interactions ====================================\n\n");
+  input->write_echo("#=== END kim interactions ============================="
+                    "=======\n\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -261,18 +270,18 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
 
   const std::string key = words[1];
   if (key != "pair" && key != "charge")
-    error->one(FLERR,fmt::format("Unrecognized KEY {} for "
-                                 "KIM_SET_TYPE_PARAMETERS command", key));
+    error->one(FLERR, fmt::format("Unrecognized KEY {} for "
+                                  "KIM_SET_TYPE_PARAMETERS command", key));
 
   std::string filename = words[2];
-  std::vector<std::string> species(words.begin()+3,words.end());
+  std::vector<std::string> species(words.begin() + 3, words.end());
   if ((int)species.size() != atom->ntypes)
-    error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command");
+    error->one(FLERR, "Incorrect args for KIM_SET_TYPE_PARAMETERS command");
 
   FILE *fp = nullptr;
   if (comm->me == 0) {
-    fp = fopen(filename.c_str(),"r");
-    if (fp == nullptr) error->one(FLERR,"Parameter file not found");
+    fp = fopen(filename.c_str(), "r");
+    if (fp == nullptr) error->one(FLERR, "Parameter file not found");
   }
 
   char line[MAXLINE], *ptr;
@@ -280,16 +289,16 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
 
   while (1) {
     if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
+      ptr = fgets(line, MAXLINE,fp);
       if (ptr == nullptr) {
         eof = 1;
         fclose(fp);
       } else n = strlen(line) + 1;
     }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    MPI_Bcast(&eof, 1, MPI_INT, 0, world);
     if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
     auto trimmed = utils::trim_comment(line);
     if (trimmed.find_first_not_of(" \t\n\r") == std::string::npos) continue;
@@ -300,13 +309,13 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
         for (int ib = ia; ib < atom->ntypes; ++ib)
           if (((species[ia] == words[0]) && (species[ib] == words[1]))
               || ((species[ib] == words[0]) && (species[ia] == words[1])))
-            input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,
-              fmt::join(words.begin()+2,words.end()," ")));
+            input->one(fmt::format("pair_coeff {} {} {}", ia + 1, ib + 1,
+              fmt::join(words.begin() + 2, words.end(), " ")));
       }
     } else {
       for (int ia = 0; ia < atom->ntypes; ++ia)
         if (species[ia] == words[0])
-          input->one(fmt::format("set type {} charge {}",ia+1,words[1]));
+          input->one(fmt::format("set type {} charge {}", ia + 1, words[1]));
     }
   }
 }
diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h
index 071e5b284f..8790f2df14 100644
--- a/src/KIM/kim_interactions.h
+++ b/src/KIM/kim_interactions.h
@@ -56,12 +56,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_interactions,KimInteractions)
-
-#else
-
 #ifndef LMP_KIM_INTERACTIONS_H
 #define LMP_KIM_INTERACTIONS_H
 
@@ -81,7 +75,6 @@ class KimInteractions : protected Pointers {
 
 }
 
-#endif
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp
index 1628bb56d9..b7e3f4148e 100644
--- a/src/KIM/kim_param.cpp
+++ b/src/KIM/kim_param.cpp
@@ -90,43 +90,45 @@ void get_kim_unit_names(
     KIM_TimeUnit &timeUnit,
     Error *error)
 {
-  if ((strcmp(system, "real") == 0)) {
+  const std::string system_str(system);
+  if (system_str == "real") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if ((strcmp(system, "metal") == 0)) {
+  } else if (system_str == "metal") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_eV;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_ps;
-  } else if ((strcmp(system, "si") == 0)) {
+  } else if (system_str == "si") {
     lengthUnit = KIM_LENGTH_UNIT_m;
     energyUnit = KIM_ENERGY_UNIT_J;
     chargeUnit = KIM_CHARGE_UNIT_C;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if ((strcmp(system, "cgs") == 0)) {
+  } else if (system_str == "cgs") {
     lengthUnit = KIM_LENGTH_UNIT_cm;
     energyUnit = KIM_ENERGY_UNIT_erg;
     chargeUnit = KIM_CHARGE_UNIT_statC;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if ((strcmp(system, "electron") == 0)) {
+  } else if (system_str == "electron") {
     lengthUnit = KIM_LENGTH_UNIT_Bohr;
     energyUnit = KIM_ENERGY_UNIT_Hartree;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(system,"lj") == 0 ||
-             strcmp(system,"micro") ==0 ||
-             strcmp(system,"nano")==0) {
-    error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported "
-                                 "by KIM models", system));
-  } else
+  } else if ((system_str == "lj") ||
+             (system_str == "micro") ||
+             (system_str == "nano")) {
+    error->all(FLERR, fmt::format("LAMMPS unit_style {} not supported "
+                                  "by KIM models", system_str));
+  } else {
     error->all(FLERR, "Unknown unit_style");
+  }
 }
 } // namespace
 
@@ -134,42 +136,30 @@ void get_kim_unit_names(
 
 KimParam::KimParam(LAMMPS *lmp) : Pointers(lmp) {}
 
-KimParam::~KimParam() {}
-
 void KimParam::command(int narg, char **arg)
 {
-  // kim_param is a command for
+  // kim param is a command for
   // getting/setting the value of a %KIM PM parameter
   //
-  // kim_param get param_name index_range variables formatarg
-  // kim_param set param_name index_range values
+  // kim param get param_name index_range variables formatarg
+  // kim param set param_name index_range values
+  //
+  // kim param get paramname 1 varname
+  // kim param get paramname index_range varname_1, ..., varname_N
+  // kim param get paramname index_range varname_base split
+  // kim param get paramname index_range varname_base list
+  // kim param set paramname index_range values
 
-  // kim_param   get paramname 1 varname
-  // kim_param   get paramname index_range varname_1, ..., varname_N
-  // kim_param   get paramname index_range varname_base split
-  // kim_param   get paramname index_range varname_base list
-  // kim_param   set paramname index_range values
+  if (narg < 4) error->all(FLERR, "Illegal 'kim param' command");
 
-  if (narg < 4)
-    error->all(FLERR, "Illegal kim_param command");
-
-  std::string kim_param_get_set = arg[0];
+  std::string kim_param_get_set(arg[0]);
 
   if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) {
-    std::string msg("Incorrect arguments in kim_param command.\n");
-    msg += "'kim_param get/set' is mandatory";
+    std::string msg("Incorrect arguments in 'kim param' command.\n");
+    msg += "'kim param get/set' is mandatory";
     error->all(FLERR, msg);
   }
 
-  // Check if we called a kim_init command
-  // by finding fix STORE/KIM
-  // retrieve model name and model units.
-
-  char *model_name;
-  char *model_units;
-
-  bool isPortableModel(false);
-
   int const ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) {
     FixStoreKIM *fix_store = reinterpret_cast<FixStoreKIM *>(modify->fix[ifix]);
@@ -178,31 +168,25 @@ void KimParam::command(int narg, char **arg)
         reinterpret_cast<KIM_SimulatorModel *>(
             fix_store->getptr("simulator_model"));
 
-    isPortableModel = simulatorModel ? false : true;
-    if (!isPortableModel)
-      error->all(FLERR, "kim_param can only be used with a KIM Portable Model");
+    if (simulatorModel)
+      error->all(FLERR,
+        "'kim param' can only be used with a KIM Portable Model");
+  }
 
-    model_name = (char *)fix_store->getptr("model_name");
-    model_units = (char *)fix_store->getptr("model_units");
-  } else
-    error->all(FLERR, "Must use 'kim_init' before 'kim_param'");
-
-  input->write_echo(fmt::format("#=== BEGIN kim-param {} ==================="
-                                "==================\n",kim_param_get_set));
+  input->write_echo(fmt::format("#=== BEGIN kim param {} ==================="
+                                "==================\n", kim_param_get_set));
 
   KIM_Model *pkim = nullptr;
 
   std::string atom_type_list;
 
-  int kim_error;
-
   bool isPairStyleAssigned = force->pair ? true : false;
   if (isPairStyleAssigned) {
     Pair *pair = force->pair_match("kim", 1, 0);
     if (pair) {
       PairKIM *pairKIM = reinterpret_cast<PairKIM *>(pair);
 
-      pkim = pairKIM->get_KIM_Model();
+      pkim = pairKIM->get_kim_model();
       if (!pkim)
         error->all(FLERR, "Unable to get the KIM Portable Model");
 
@@ -215,40 +199,11 @@ void KimParam::command(int narg, char **arg)
       error->all(FLERR, "Pair style is defined, but there is "
                         "no match for kim style in lammps");
   } else {
-    if (kim_param_get_set == "set") {
-      std::string msg("Wrong 'kim_param set' command.\n");
-      msg += "To set the new parameter values, pair style must ";
-      msg += "be assigned.\nMust use 'kim_interactions' or";
-      msg += "'pair_style kim' before 'kim_param set'";
-      error->all(FLERR, msg);
-    } else {
-      KIM_LengthUnit lengthUnit;
-      KIM_EnergyUnit energyUnit;
-      KIM_ChargeUnit chargeUnit;
-      KIM_TemperatureUnit temperatureUnit;
-      KIM_TimeUnit timeUnit;
-
-      get_kim_unit_names(model_units, lengthUnit, energyUnit,
-                         chargeUnit, temperatureUnit, timeUnit,
-                         error);
-
-      int units_accepted;
-
-      kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
-                                   lengthUnit,
-                                   energyUnit,
-                                   chargeUnit,
-                                   temperatureUnit,
-                                   timeUnit,
-                                   model_name,
-                                   &units_accepted,
-                                   &pkim);
-      if (kim_error)
-        error->all(FLERR, "Unable to create KIM Portable Model");
-
-      auto logID = fmt::format("{}_Model", comm->me);
-      KIM_Model_SetLogID(pkim, logID.c_str());
-    }
+    auto msg = fmt::format("Illegal 'kim param {0}' command.\nTo {0} the new "
+                           "parameter values, pair style must be assigned.\n"
+                           "Must use 'kim interactions' or 'pair_style kim' "
+                           "before 'kim param {0}'", kim_param_get_set);
+    error->all(FLERR, msg);
   }
 
   // Get the number of mutable parameters in the kim model
@@ -258,8 +213,9 @@ void KimParam::command(int narg, char **arg)
   if (numberOfParameters) {
     // Get the parameters
     if (kim_param_get_set == "get") {
+      int kim_error;
       // Parameter name
-      char *paramname = nullptr;
+      std::string paramname;
       // Variable name
       std::string varname;
 
@@ -267,7 +223,7 @@ void KimParam::command(int narg, char **arg)
       for (int i = 1; i < narg;) {
         // Parameter name
         if (i < narg)
-          paramname = arg[i++];
+          paramname = std::string(arg[i++]);
         else
           break;
 
@@ -285,11 +241,12 @@ void KimParam::command(int narg, char **arg)
           if (kim_error)
             error->all(FLERR, "KIM GetParameterMetadata returned error");
 
-          if (strcmp(paramname, str_name) == 0) break;
+          const std::string str_name_str(str_name);
+          if (paramname == str_name_str) break;
         }
 
         if (param_index >= numberOfParameters) {
-          auto msg = fmt::format("Wrong argument in kim_param get command.\n"
+          auto msg = fmt::format("Wrong argument in 'kim param get' command.\n"
                                  "This Model does not have the requested '{}' "
                                  "parameter", paramname);
           error->all(FLERR, msg);
@@ -338,7 +295,7 @@ void KimParam::command(int narg, char **arg)
             nubound = nlbound;
           }
         } else {
-          std::string msg("Wrong number of arguments in 'kim_param get' ");
+          std::string msg("Wrong number of arguments in 'kim param get' ");
           msg += "command.\nIndex range after parameter name is mandatory";
           error->all(FLERR, msg);
         }
@@ -348,9 +305,13 @@ void KimParam::command(int narg, char **arg)
 
         if (i < narg) {
           // Get the variable/variable_base name
-          varname = arg[i++];
+          varname = std::string(arg[i++]);
+          if ((varname == "split") ||
+              (varname == "list") ||
+              (varname == "explicit"))
+            error->all(FLERR, "Illegal variable name in 'kim param get'");
         } else {
-          std::string msg("Wrong number of arguments in 'kim_param get' ");
+          std::string msg("Wrong number of arguments in 'kim param get' ");
           msg += "command.\nThe LAMMPS variable name is mandatory";
           error->all(FLERR, msg);
         }
@@ -360,33 +321,42 @@ void KimParam::command(int narg, char **arg)
 
         if (nvars > 1) {
           if (i < narg) {
-            if (strcmp(arg[i], "split") == 0) {
+            std::string formatarg(arg[i]);
+            if (formatarg == "split") {
               varsname.resize(nvars);
               for (int j = 0, k = nlbound; j < nvars; ++j, ++k) {
                 varsname[j] = fmt::format("{}_{}", varname, k);
               }
-            } else if (strcmp(arg[i], "list") == 0) {
+              ++i;
+            } else if (formatarg == "list") {
               list_requested = true;
               varsname.resize(1);
               varsname[0] = varname;
+              ++i;
             // Default explicit (optional) formatarg
-            } else if (i - 1 + nvars < narg) {
+            } else if (i - 1 + nvars - 1 < narg) {
               varsname.resize(nvars);
               --i;
-              for (int j = 0; j < nvars; ++j, ++i) varsname[j] = arg[i];
+              for (int j = 0; j < nvars; ++j, ++i) {
+                varsname[j] = std::string(arg[i]);
+                if (varsname[j] == "split" || varsname[j] == "list" ||
+                    varsname[j] == "explicit")
+                  error->all(FLERR, "Illegal variable name in 'kim param get'");
+              }
               if (i < narg) {
-                if (strcmp(arg[i], "explicit") == 0) ++i;
+                formatarg = std::string(arg[i]);
+                if (formatarg == "explicit") ++i;
               }
             } else {
               auto msg =
-                fmt::format("Wrong number of arguments in 'kim_param get' "
+                fmt::format("Wrong number of arguments in 'kim param get' "
                             "command.\nThe LAMMPS '{}' variable names or "
                             "'{} split' is mandatory", nvars, varname);
               error->all(FLERR, msg);
             }
           } else {
             auto msg =
-              fmt::format("Wrong number of arguments in 'kim_param get' "
+              fmt::format("Wrong number of arguments in 'kim param get' "
                           "command.\nThe LAMMPS '{}' variable names or "
                           "'{} split/list' is mandatory", nvars, varname);
             error->all(FLERR, msg);
@@ -394,14 +364,12 @@ void KimParam::command(int narg, char **arg)
         } else {
           varsname.resize(1);
           if (i < narg) {
-            if (strcmp(arg[i], "split") == 0) {
+            const std::string formatarg(arg[i]);
+            if (formatarg == "split") {
               varsname[0] = fmt::format("{}_{}", varname, nlbound);
               ++i;
             } else {
-              if ((strcmp(arg[i], "list") == 0) ||
-                  (strcmp(arg[i], "explicit") == 0))
-                ++i;
-
+              if (formatarg == "list" || formatarg == "explicit") ++i;
               varsname[0] = varname;
             }
           } else {
@@ -430,7 +398,7 @@ void KimParam::command(int narg, char **arg)
               str += fmt::format(" {}", V);
             }
 
-            auto setcmd = fmt::format("{} string {}", varsname[0], str);
+            auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str);
             input->variable->set(setcmd);
             input->write_echo(fmt::format("variable {}\n", setcmd));
 
@@ -468,7 +436,7 @@ void KimParam::command(int narg, char **arg)
               str += fmt::format(" {}", V);
             }
 
-            auto setcmd = fmt::format("{} string {}", varsname[0], str);
+            auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str);
             input->variable->set(setcmd);
             input->write_echo(fmt::format("variable {}\n", setcmd));
 
@@ -497,9 +465,6 @@ void KimParam::command(int narg, char **arg)
   } else
     error->all(FLERR, "This model has No mutable parameters");
 
-  if (!isPairStyleAssigned)
-    KIM_Model_Destroy(&pkim);
-
-  input->write_echo(fmt::format("#=== END kim-param {} ====================="
-                                "==================\n",kim_param_get_set));
+  input->write_echo(fmt::format("#=== END kim param {} ====================="
+                                "==================\n", kim_param_get_set));
 }
diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h
index 3e20207cca..7988e494be 100644
--- a/src/KIM/kim_param.h
+++ b/src/KIM/kim_param.h
@@ -55,12 +55,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_param, KimParam)
-
-#else
-
 #ifndef LMP_KIM_PARAM_H
 #define LMP_KIM_PARAM_H
 
@@ -73,16 +67,12 @@ class KimParam : protected Pointers
 {
 public:
   KimParam(class LAMMPS *lmp);
-
-  ~KimParam();
-
   void command(int, char **);
 };
 
-} // namespace LAMMPS_NS
+}
 
-#endif // LMP_KIM_PARAM_H
-#endif // COMMAND_CLASS
+#endif
 
 /* ERROR/WARNING messages:
 
diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp
index 17d8778c7a..cea783b729 100644
--- a/src/KIM/kim_property.cpp
+++ b/src/KIM/kim_property.cpp
@@ -70,37 +70,32 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-kimProperty::kimProperty(LAMMPS *lmp) : Pointers(lmp)
+KimProperty::KimProperty(LAMMPS *lmp) : Pointers(lmp)
 {
   // one-time initialization of Python interpreter
   python->init();
 
-  if (!python->has_minimum_version(3, 6)) {
-    error->all(FLERR, "Invalid Python version.\n"
-                      "The kim-property Python package requires Python "
-                      "3 >= 3.6 support.");
-  }
+  if (!python->has_minimum_version(3, 6))
+    error->all(FLERR, "Invalid Python version.\nThe kim-property Python "
+                      "package requires Python 3 >= 3.6 support");
 }
 
-void kimProperty::command(int narg, char **arg)
+void KimProperty::command(int narg, char **arg)
 {
 #if LMP_PYTHON
 #if PY_MAJOR_VERSION >= 3
-  if (narg < 2)
-    error->all(FLERR, "Invalid kim_property command.");
+  if (narg < 2) error->all(FLERR, "Invalid 'kim property' command");
 
-  if (!(strcmp(arg[0], "create") == 0) &&
-      !(strcmp(arg[0], "destroy") == 0) &&
-      !(strcmp(arg[0], "modify") == 0) &&
-      !(strcmp(arg[0], "remove") == 0) &&
-      !(strcmp(arg[0], "dump") == 0)) {
-    std::string msg("Incorrect arguments in kim_property command.\n");
-    msg += "'kim_property create/destroy/modify/remove/dump' ";
-    msg += "is mandatory.";
+  const std::string subcmd(arg[0]);
+  if ((subcmd != "create") && (subcmd != "destroy") && (subcmd != "modify") &&
+      (subcmd != "remove") && (subcmd != "dump")) {
+    std::string msg("Incorrect arguments in 'kim property' command.\n");
+    msg += "'kim property create/destroy/modify/remove/dump' is mandatory";
     error->all(FLERR, msg);
   }
 
-  input->write_echo("#=== kim-property ===========================================\n");
+  input->write_echo("#=== kim property ====================================="
+                    "======\n");
 
   // Get the kim_str ptr to the data associated with a kim_property_str
   // variable
@@ -115,18 +110,18 @@ void kimProperty::command(int narg, char **arg)
     PyObject *obj = PyUnicode_FromString("kim_property");
     if (!obj) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Creating a 'PyObject'!");
+      error->all(FLERR, "Failed to create a 'PyObject'");
     }
 
     kim_property = PyImport_Import(obj);
     if (!kim_property) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to import Python kim_property module!"
-                        "\nkim-property Python package can be installed "
-                        "with pip:\n'pip install kim-property'\n"
-                        "See the installation instructions at\n"
-                        "https://github.com/openkim/kim-property#installing-kim-property\n"
-                        "for detailed information.");
+      std::string msg("Unable to import Python kim_property module!");
+      msg += "\nkim-property Python package can be installed with pip:\n";
+      msg += "'pip install kim-property'\nSee the installation instructions ";
+      msg += "at\nhttps://github.com/openkim/kim-property#installing-kim-";
+      msg += "property\nfor detailed information";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -134,10 +129,10 @@ void kimProperty::command(int narg, char **arg)
   }
 
   // kim_property create 1 cohesive-potential-energy-cubic-crystal
-  if (strcmp(arg[0], "create") == 0) {
+  if (subcmd == "create") {
     if (narg != 3) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property create' command.");
+      error->all(FLERR, "Invalid 'kim property create' command");
     }
 
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
@@ -151,8 +146,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_create");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_create' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_create' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -162,7 +158,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(nSize);
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -185,23 +181,24 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_create' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_create' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
     const char *pystr = PyUnicode_AsUTF8(pValue);
     if (kim_str) input->variable->set_string("kim_property_str", pystr);
-    else input->variable->set(std::string("kim_property_str string '")
-                                          + pystr + std::string("'"));
+    else
+      input->variable->set(fmt::format("kim_property_str string '{}'", pystr));
 
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "destroy") == 0) {
+  } else if (subcmd == "destroy") {
     if (narg != 2) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property destroy' command.");
+      error->all(FLERR, "Invalid 'kim property destroy' command");
     }
 
     if (!kim_str) {
@@ -212,13 +209,15 @@ void kimProperty::command(int narg, char **arg)
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
 
     // Python function
-    // This is the equivalent of the Python expression kim_property.kim_property_destroy
+    // This is the equivalent of the Python expression
+    // kim_property.kim_property_destroy
     PyObject *pFunc =
       PyObject_GetAttrString(kim_property, "kim_property_destroy");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_destroy' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_destroy' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -228,7 +227,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(2);
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -244,8 +243,9 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_destroy' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_destroy' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
@@ -255,16 +255,15 @@ void kimProperty::command(int narg, char **arg)
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "modify") == 0) {
+  } else if (subcmd == "modify") {
     if (narg < 6) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property modify' command.");
+      error->all(FLERR, "Invalid 'kim property modify' command");
     }
 
     if (!kim_str) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "There is no property instance to modify "
-                        "the content.");
+      error->all(FLERR, "There is no property instance to modify the content");
     }
 
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
@@ -276,8 +275,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_modify");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_modify' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_modify' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -287,7 +287,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(static_cast<Py_ssize_t>(narg));
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -308,8 +308,9 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_modify' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_modify' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
@@ -319,16 +320,15 @@ void kimProperty::command(int narg, char **arg)
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "remove") == 0) {
+  } else if (subcmd == "remove") {
     if (narg < 4) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property remove' command.");
+      error->all(FLERR, "Invalid 'kim property remove' command");
     }
 
     if (!kim_str) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "There is no property instance to remove "
-                        "the content.");
+      error->all(FLERR, "There is no property instance to remove the content");
     }
 
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
@@ -340,8 +340,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_remove");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_remove' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_remove' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -351,7 +352,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(static_cast<Py_ssize_t>(narg));
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -372,8 +373,9 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_remove' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_remove' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
@@ -383,16 +385,15 @@ void kimProperty::command(int narg, char **arg)
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "dump") == 0) {
+  } else if (subcmd == "dump") {
     if (narg != 2) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property dump' command.");
+      error->all(FLERR, "Invalid 'kim property dump' command");
     }
 
     if (!kim_str) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "There is no property instance to dump "
-                        "the content.");
+      error->all(FLERR, "There is no property instance to dump the content.");
     }
 
     // Python function
@@ -402,8 +403,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_dump");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_dump' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_dump' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -413,7 +415,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(2);
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -430,8 +432,9 @@ void kimProperty::command(int narg, char **arg)
       if (!pValue) {
         PyErr_Print();
         PyGILState_Release(gstate);
-        error->one(FLERR, "Python 'kim_property_dump' function "
-                          "evaluation failed!");
+        std::string msg("Python 'kim_property_dump' function ");
+        msg += "evaluation failed";
+        error->one(FLERR, msg);
       }
     } else
       pValue = nullptr;
diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h
index ff5faa6781..a804ad573c 100644
--- a/src/KIM/kim_property.h
+++ b/src/KIM/kim_property.h
@@ -53,12 +53,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_property, kimProperty)
-
-#else
-
 #ifndef LMP_KIM_PROPERTY_H
 #define LMP_KIM_PROPERTY_H
 
@@ -67,18 +61,16 @@ CommandStyle(kim_property, kimProperty)
 namespace LAMMPS_NS
 {
 
-class kimProperty : protected Pointers
+class KimProperty : protected Pointers
 {
 public:
-  kimProperty(class LAMMPS *lmp);
-
+  KimProperty(class LAMMPS *lmp);
   void command(int, char **);
 };
 
-} // namespace LAMMPS_NS
+}
 
-#endif // LMP_KIM_PROPERTY_H
-#endif // COMMAND_CLASS
+#endif
 
 /* ERROR/WARNING messages:
 
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index faf1d26909..cf3e6f51cf 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -81,123 +81,161 @@
 using namespace LAMMPS_NS;
 
 #if defined(LMP_KIM_CURL)
+namespace {
+static constexpr int kBufSize{10240};
 
 struct WriteBuf {
   char *dataptr;
   size_t sizeleft;
 };
 
-static char *do_query(char *, char *, int, char **, int, MPI_Comm);
-static size_t write_callback(void *, size_t, size_t, void *);
+static char *do_query(const std::string &, const std::string &,
+                      int, char **, int, MPI_Comm);
 
+static size_t write_callback(void *, size_t, size_t, void *);
+} // namespace
 #endif
 
 /* ---------------------------------------------------------------------- */
 
 void KimQuery::command(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal kim_query command");
+  if (narg < 2) error->all(FLERR, "Illegal 'kim query' command");
 
-  // check if we had a kim_init command by finding fix STORE/KIM
-  // retrieve model name.
-  char *model_name;
-
-  const int ifix = modify->find_fix("KIM_MODEL_STORE");
-  if (ifix >= 0) {
-    FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
-    model_name = (char *)fix_store->getptr("model_name");
-  } else error->all(FLERR,"Must use 'kim_init' before 'kim_query'");
-
-  char *varname = arg[0];
-
-  bool split = false;
-  if (strcmp("split",arg[1]) == 0) {
-    if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe keyword "
-                                    "'split' must be followed by the name of "
-                                    "the query function");
-    if (strcmp("list",arg[2]) == 0)
-      error->all(FLERR,"Illegal kim_query command.\nThe 'list' keyword "
-                       "can not be used after 'split'");
-    split = true;
-    arg++;
-    narg--;
-  }
+  std::string var_name{arg[0]};
 
+  // format_arg = list, split, or index (optional):
+  std::string format_arg{arg[1]};
+  if (format_arg == "split" || format_arg == "list" || format_arg == "index") {
+    if (narg == 2) {
+      auto msg = fmt::format("Illegal 'kim query' command.\nThe keyword '{}' "
+        "must be followed by the name of the query function", format_arg);
+      error->all(FLERR, msg);
+    }
+    ++arg;
+    --narg;
   // The “list” is the default setting
-  // the result is returned as a space-separated list of values in variable
-  if (strcmp("list",arg[1]) == 0) {
-    if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe 'list' "
-                                    "keyword must be followed by ('split' "
-                                    "and) the name of the query function");
-    arg++;
-    narg--;
+  // the result is returned as a space-separated list of values in a variable
+  } else format_arg = "list";
+
+  std::string query_function{arg[1]};
+  if (query_function == "split" || query_function == "list" ||
+      query_function == "index") {
+    auto msg = fmt::format("Illegal 'kim query' command.\nThe '{}' keyword "
+      "can not be used after '{}'", query_function, format_arg);
+    error->all(FLERR, msg);
   }
 
-  char *function = arg[1];
-  for (int i = 2; i < narg; ++i) {
-    if (strncmp("model=",arg[i],6) == 0)
-      error->all(FLERR,"Illegal 'model' key in kim_query command");
+  std::string model_name;
 
-    if (!strchr(arg[i], '=') || !strchr(arg[i], '[') || !strchr(arg[i], ']'))
-      error->all(FLERR,fmt::format("Illegal query format.\nInput argument of "
-                                   "`{}` to kim_query is wrong. The query "
-                                   "format is the keyword=[value], where value "
-                                   "is always an array of one or more "
-                                   "comma-separated items", arg[i]));
+  // check the query_args format (a series of keyword=value pairs)
+  for (int i = 2; i < narg; ++i) {
+    if (!utils::strmatch(arg[i], "[=][\\[].*[\\]]")) {
+      auto msg = fmt::format("Illegal query format.\nInput argument "
+        "of `{}` to 'kim query' is wrong. The query format is the "
+        "keyword=[value], where value is always an array of one or "
+        "more comma-separated items", arg[i]);
+      error->all(FLERR, msg);
+    }
+  }
+
+  if (query_function != "get_available_models") {
+    for (int i = 2; i < narg; ++i) {
+      // check if the model is specified as an argument
+      if (utils::strmatch(arg[i], "^model=")) {
+        ValueTokenizer values(arg[i], "=[]");
+        std::string key = values.next_string();
+        model_name = values.next_string();
+        break;
+      }
+    }
+    // if the model name is not provided by the user
+    if (model_name.empty()) {
+      // check if we had a kim init command by finding fix STORE/KIM
+      const int ifix = modify->find_fix("KIM_MODEL_STORE");
+      if (ifix >= 0) {
+        FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
+        char *model_name_c = (char *) fix_store->getptr("model_name");
+        model_name = fmt::format("{}", model_name_c);
+      } else {
+        auto msg = fmt::format("Illegal query format.\nMust use 'kim init' "
+         "before 'kim query' or must provide the model name after query "
+         "function with the format of 'model=[model_name]'");
+        error->all(FLERR, msg);
+      }
+    }
   }
 
 #if defined(LMP_KIM_CURL)
-
-  char *value = do_query(function, model_name, narg-2, arg+2, comm->me, world);
+  char *value = do_query(query_function, model_name,
+                         narg - 2, arg + 2, comm->me, world);
 
   // check for valid result
-  // on error the content of "value" is a '\0' byte
-  // as the first element, and then the error message
-  // that was returned by the web server
+  // on error the content of "value" is a '\0' byte as the first element,
+  // and then the error message that was returned by the web server
 
   if (strlen(value) == 0) {
-    error->all(FLERR,fmt::format("OpenKIM query failed: {}", value+1));
-  } else if (strcmp(value,"EMPTY") == 0) {
-    error->all(FLERR,fmt::format("OpenKIM query returned no results"));
+    auto msg = fmt::format("OpenKIM query failed: {}", value + 1);
+    delete [] value;
+    error->all(FLERR, msg);
+  } else if (strcmp(value, "EMPTY") == 0) {
+    delete [] value;
+    error->all(FLERR, fmt::format("OpenKIM query returned no results"));
   }
 
-  input->write_echo("#=== BEGIN kim-query =========================================\n");
+  input->write_echo("#=== BEGIN kim-query =================================="
+                    "=======\n");
   ValueTokenizer values(value, ",");
-  if (split) {
+  if (format_arg == "split") {
     int counter = 1;
     while (values.has_next()) {
       auto svalue = values.next_string();
-      auto setcmd = fmt::format("{}_{} string {}", varname, counter++, svalue);
+      auto setcmd = fmt::format("{}_{} string {}", var_name, counter++, svalue);
       input->variable->set(setcmd);
       input->write_echo(fmt::format("variable {}\n", setcmd));
     }
   } else {
-    auto svalue = values.next_string();
-    std::string setcmd = fmt::format("{} string \"{}", varname, svalue);
-    while (values.has_next()) {
-      svalue = values.next_string();
-      setcmd += fmt::format(" {}", svalue);
+    std::string setcmd;
+    auto svalue = utils::trim(values.next_string());
+    if (format_arg == "list") {
+      setcmd = fmt::format("{} string \"", var_name);
+      setcmd += (svalue.front() == '"' && svalue.back() == '"')
+        ? fmt::format("{}", svalue.substr(1, svalue.size() - 2))
+        : fmt::format("{}", svalue);
+      while (values.has_next()) {
+        svalue = utils::trim(values.next_string());
+        setcmd += (svalue.front() == '"' && svalue.back() == '"')
+          ? fmt::format(" {}", svalue.substr(1, svalue.size() - 2))
+          : fmt::format(" {}", svalue);
+      }
+      setcmd += "\"";
+    } else {
+      // format_arg == "index"
+      setcmd = fmt::format("{} index {}", var_name, svalue);
+      while (values.has_next()) {
+        svalue = values.next_string();
+        setcmd += fmt::format(" {}", svalue);
+      }
     }
-    setcmd += "\"";
     input->variable->set(setcmd);
     input->write_echo(fmt::format("variable {}\n", setcmd));
   }
-  input->write_echo("#=== END kim-query ===========================================\n\n");
+  input->write_echo("#=== END kim-query ===================================="
+                    "=======\n\n");
 
-  delete[] value;
+  delete [] value;
 #else
-  error->all(FLERR,"Cannot use 'kim_query' command when KIM package "
-                   "is compiled without support for libcurl");
+  error->all(FLERR, "Cannot use 'kim query' command when KIM package "
+                    "is compiled without support for libcurl");
 #endif
 }
 
 #if defined(LMP_KIM_CURL)
-
+namespace {
 // copy data to the user provided data structure, optionally in increments
-
 size_t write_callback(void *data, size_t size, size_t nmemb, void *userp)
 {
-  struct WriteBuf *buf = (struct WriteBuf *)userp;
+  WriteBuf *buf = (WriteBuf *) userp;
 
   // copy chunks into the buffer for as long as there is space left
   if (buf->sizeleft) {
@@ -209,25 +247,23 @@ size_t write_callback(void *data, size_t size, size_t nmemb, void *userp)
 
     buf->dataptr += copy_this_much;
     buf->sizeleft -= copy_this_much;
-
     return copy_this_much;
   }
   return 0; // done
 }
 
-char *do_query(char *qfunction, char * model_name, int narg, char **arg,
-               int rank, MPI_Comm comm)
+char *do_query(const std::string &qfunction, const std::string &mname,
+               int narg, char **arg, int rank, MPI_Comm comm)
 {
-  char value[512];
+  char value[kBufSize];
 
   // run the web query from rank 0 only
-
   if (rank == 0) {
     // set up and clear receive buffer
-    struct WriteBuf buf;
+    WriteBuf buf;
     buf.dataptr = value;
-    buf.sizeleft = 511;
-    memset(value,0,512);
+    buf.sizeleft = kBufSize - 1;
+    memset(value, 0, kBufSize);
 
     // create curl web query instance
     curl_global_init(CURL_GLOBAL_DEFAULT);
@@ -235,17 +271,21 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
 
     if (handle) {
       auto url = fmt::format("https://query.openkim.org/api/{}", qfunction);
-      auto query = fmt::format("model=[\"{}\"]", model_name);
+      auto query = mname.empty()
+        ? fmt::format("")
+        : (mname.front() == '"' && mname.back() == '"')
+          ? fmt::format("model=[{}]", mname)
+          : fmt::format("model=[\"{}\"]", mname);
       for (int i = 0; i < narg; ++i) {
         ValueTokenizer values(arg[i], "=[]");
         std::string key = values.next_string();
+        if (key == "model") continue;
         std::string val = values.next_string();
         std::string::size_type n = val.find(",");
         if (n == std::string::npos) {
           if (utils::is_integer(val) ||
               utils::is_double(val) ||
-              (val.front() == '"' &&
-               val.back() == '"')) {
+              (val.front() == '"' && val.back() == '"')) {
             query += fmt::format("&{}", arg[i]);
           } else {
             query += fmt::format("&{}=[\"{}\"]", key, val);
@@ -256,8 +296,7 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
             std::string sval = val.substr(0, n);
             if (utils::is_integer(sval) ||
                 utils::is_double(sval) ||
-                (val.front() == '"' &&
-                 val.back() == '"')) {
+                (sval.front() == '"' && sval.back() == '"')) {
               query += fmt::format("{},", sval);
             } else {
               query += fmt::format("\"{}\",", sval);
@@ -265,8 +304,11 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
             val = val.substr(n + 1);
             n = val.find(",");
           }
-          if (val.size()) query += fmt::format("\"{}\"]", val);
-          else query[query.size() - 1]=']';
+          if (val.size()) {
+            query += (val.front() == '"' && val.back() == '"')
+              ? fmt::format("{}]", val)
+              : fmt::format("\"{}\"]", val);
+          } else query.back() = ']';
         }
       }
 
@@ -292,28 +334,28 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
         }
       }
 
-      std::string user_agent = fmt::format("kim_query--LAMMPS/{} ({})",
-                                           LAMMPS_VERSION, Info::get_os_info());
+      auto user_agent = fmt::format("kim query--LAMMPS/{} ({})",
+                                    LAMMPS_VERSION, Info::get_os_info());
 
       curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str());
       curl_easy_setopt(handle, CURLOPT_URL, url.c_str());
       curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L);
       curl_easy_setopt(handle, CURLOPT_POSTFIELDS, query.c_str());
       curl_easy_setopt(handle, CURLOPT_WRITEFUNCTION, write_callback);
-      curl_easy_setopt(handle, CURLOPT_WRITEDATA,&buf);
+      curl_easy_setopt(handle, CURLOPT_WRITEDATA, &buf);
 
       // perform OpenKIM query and check for errors
       CURLcode res = curl_easy_perform(handle);
       if (res != CURLE_OK) {
         // on error we return an "empty" string but add error message after it
         value[0] = '\0';
-        strcpy(value+1,curl_easy_strerror(res));
+        strcpy(value + 1, curl_easy_strerror(res));
       }
       curl_easy_cleanup(handle);
     }
     curl_global_cleanup();
   }
-  MPI_Bcast(value, 512, MPI_CHAR, 0, comm);
+  MPI_Bcast(value, kBufSize, MPI_CHAR, 0, comm);
 
   // we must make a proper copy of the query, as the stack allocation
   // for "value" will go out of scope. a valid query has a '[' as
@@ -328,27 +370,28 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
     if (value[len] == ']') {
       value[len] = '\0';
       retval = new char[len];
-      if (strcmp(value+1, "") == 0) strcpy(retval,"EMPTY");
-      else strcpy(retval,value+1);
+      if (strcmp(value + 1, "") == 0) strcpy(retval, "EMPTY");
+      else strcpy(retval, value + 1);
     } else {
-      retval = new char[len+2];
+      retval = new char[len + 2];
       retval[0] = '\0';
-      strcpy(retval+1,value);
+      strcpy(retval + 1, value);
     }
   // an error message starts with a '\0' character
   } else if (value[0] == '\0') {
-    int len = strlen(value+1)+2;
+    int len = strlen(value + 1) + 2;
     retval = new char[len];
     retval[0] = '\0';
-    strcpy(retval+1,value+1);
+    strcpy(retval + 1, value + 1);
   // unknown response type. we should not get here.
   } else {
     // we return an "empty" string but add error message after it
-    int len = strlen(value)+2;
+    int len = strlen(value) + 2;
     retval = new char[len];
     retval[0] = '\0';
-    strcpy(retval+1,value);
+    strcpy(retval + 1, value);
   }
   return retval;
 }
+} // namespace
 #endif
diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h
index f2523f5a98..ce59e2f67f 100644
--- a/src/KIM/kim_query.h
+++ b/src/KIM/kim_query.h
@@ -55,12 +55,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_query,KimQuery)
-
-#else
-
 #ifndef LMP_KIM_QUERY_H
 #define LMP_KIM_QUERY_H
 
@@ -76,7 +70,6 @@ class KimQuery : protected Pointers {
 
 }
 
-#endif
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index ee6f5f98a5..ccdf25116c 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -57,6 +57,7 @@
 #include "pair_kim.h"
 
 #include "atom.h"
+#include "citeme.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
@@ -73,6 +74,21 @@
 
 using namespace LAMMPS_NS;
 
+static constexpr const char *const cite_openkim =
+  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "@Article{tadmor:elliott:2011,\n"
+  " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
+  "and C. A. Becker},\n"
+  " title = {The potential of atomistic simulations and the {K}nowledgebase of "
+  "{I}nteratomic {M}odels},\n"
+  " journal = {{JOM}},\n"
+  " year =    2011,\n"
+  " volume =  63,\n"
+  " number =  17,\n"
+  " pages =   {17},\n"
+  " doi =     {10.1007/s11837-011-0102-6}\n"
+  "}\n\n";
+
 /* ---------------------------------------------------------------------- */
 
 PairKIM::PairKIM(LAMMPS *lmp) :
@@ -120,6 +136,8 @@ PairKIM::PairKIM(LAMMPS *lmp) :
   // (used by kim_free(), etc.)
   kim_init_ok = false;
   kim_particle_codes_ok = false;
+
+  if (lmp->citeme) lmp->citeme->add(cite_openkim);
   // END
 }
 
@@ -291,10 +309,11 @@ void PairKIM::settings(int narg, char **arg)
   init_style_call_count = 0;
 
   if (narg != 1) {
-    if ((narg > 0) && ((0 == strcmp("KIMvirial", arg[0])) ||
-                       (0 == strcmp("LAMMPSvirial", arg[0])))) {
-      error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not "
-                       "supported with kim-api");
+    const std::string arg_str(arg[0]);
+    if ((narg > 0) &&
+        ((arg_str == "KIMvirial") || (arg_str == "LAMMPSvirial"))) {
+      error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported "
+                       "with kim-api");
     } else error->all(FLERR,"Illegal pair_style command");
   }
   // arg[0] is the KIM Model name
@@ -309,13 +328,11 @@ void PairKIM::settings(int narg, char **arg)
   set_lmps_flags();
 
   // set KIM Model name
-  int nmlen = strlen(arg[0]);
   if (kim_modelname != 0) {
     delete [] kim_modelname;
     kim_modelname = 0;
   }
-  kim_modelname = new char[nmlen+1];
-  strcpy(kim_modelname, arg[0]);
+  kim_modelname = utils::strdup(arg[0]);
 
   // initialize KIM Model
   kim_init();
@@ -330,7 +347,7 @@ void PairKIM::coeff(int narg, char **arg)
   // This is called when "pair_coeff ..." is read from input
   // may be called multiple times
 
-  int i,j,n;
+  int i,j;
 
   if (!allocated) allocate();
 
@@ -339,14 +356,16 @@ void PairKIM::coeff(int narg, char **arg)
 
   // insure I,J args are * *
 
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+  const std::string arg_0_str(arg[0]);
+  const std::string arg_1_str(arg[1]);
+  if ((arg_0_str != "*") || (arg_1_str != "*"))
     error->all(FLERR,"Incorrect args for pair coefficients.\nThe first two "
                      "arguments of pair_coeff command must be * * to span "
                      "all LAMMPS atom types");
 
   int ilo,ihi,jlo,jhi;
-  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
-  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+  utils::bounds(FLERR,arg_0_str,1,atom->ntypes,ilo,ihi,error);
+  utils::bounds(FLERR,arg_1_str,1,atom->ntypes,jlo,jhi,error);
 
   // read args that map atom species to KIM elements
   // lmps_map_species_to_unique[i] =
@@ -373,9 +392,7 @@ void PairKIM::coeff(int narg, char **arg)
       if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
     lmps_map_species_to_unique[i-1] = j;
     if (j == lmps_num_unique_elements) {
-      n = strlen(arg[i]) + 1;
-      lmps_unique_elements[j] = new char[n];
-      strcpy(lmps_unique_elements[j],arg[i]);
+      lmps_unique_elements[j] = utils::strdup(arg[i]);
       lmps_num_unique_elements++;
     }
   }
@@ -430,12 +447,12 @@ void PairKIM::coeff(int narg, char **arg)
     int kimerror;
 
     // Parameter name
-    char *paramname = nullptr;
+    std::string paramname;
 
     for (int i = 2 + atom->ntypes; i < narg;) {
       // Parameter name
       if (i < narg)
-        paramname = arg[i++];
+        paramname = std::string(arg[i++]);
       else
         break;
 
@@ -452,7 +469,8 @@ void PairKIM::coeff(int narg, char **arg)
         if (kimerror)
           error->all(FLERR,"KIM GetParameterMetadata returned error");
 
-        if (strcmp(paramname, str_name) == 0) break;
+        const std::string str_name_str(str_name);
+        if (paramname == str_name_str) break;
       }
 
       if (param_index >= numberOfParameters) {
@@ -540,6 +558,19 @@ void PairKIM::coeff(int narg, char **arg)
     kimerror = KIM_Model_ClearThenRefresh(pkim);
     if (kimerror)
       error->all(FLERR,"KIM KIM_Model_ClearThenRefresh returned error");
+
+    // Update cached quantities that may have changed due to Refresh
+    KIM_Model_GetInfluenceDistance(pkim, &kim_global_influence_distance);
+    KIM_Model_GetNeighborListPointers(
+        pkim,
+        &kim_number_of_neighbor_lists,
+        &kim_cutoff_values,
+        &modelWillNotRequestNeighborsOfNoncontributingParticles);
+    if (neighborLists) {
+      delete [] neighborLists;
+      neighborLists = nullptr;
+    }
+    neighborLists = new NeighList*[kim_number_of_neighbor_lists];
   }
 }
 
@@ -588,9 +619,14 @@ void PairKIM::init_style()
 
     // set cutoff
     neighbor->requests[irequest]->cut = 1;
+    if (kim_cutoff_values[i] <= neighbor->skin)
+      error->all(FLERR,"Illegal neighbor request (force cutoff <= skin)");
     neighbor->requests[irequest]->cutoff
       = kim_cutoff_values[i] + neighbor->skin;
   }
+  // increment instance_me in case of need to change the neighbor list
+  // request settings
+  instance_me += 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -809,6 +845,8 @@ void PairKIM::kim_free()
       error->all(FLERR,"Unable to destroy Compute Arguments Object");
 
     KIM_Model_Destroy(&pkim);
+
+    lmps_maxalloc = 0;  // reinitialize member variable
   }
   kim_init_ok = false;
 }
@@ -859,7 +897,7 @@ void PairKIM::kim_init()
     &modelWillNotRequestNeighborsOfNoncontributingParticles);
   if (neighborLists) {
     delete [] neighborLists;
-    neighborLists = 0;
+    neighborLists = nullptr;
   }
   neighborLists = new NeighList*[kim_number_of_neighbor_lists];
 
@@ -978,47 +1016,49 @@ void PairKIM::set_lmps_flags()
   if (force->pair_match("hybrid",0))
     error->all(FLERR,"pair_kim does not support hybrid");
 
+  const std::string unit_style_str(update->unit_style);
+
   // determine unit system and set lmps_units flag
-  if (strcmp(update->unit_style,"real") == 0) {
+  if (unit_style_str == "real") {
     lmps_units = REAL;
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(update->unit_style,"metal") == 0) {
+  } else if (unit_style_str == "metal") {
     lmps_units = METAL;
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_eV;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_ps;
-  } else if (strcmp(update->unit_style,"si") == 0) {
+  } else if (unit_style_str == "si") {
     lmps_units = SI;
     lengthUnit = KIM_LENGTH_UNIT_m;
     energyUnit = KIM_ENERGY_UNIT_J;
     chargeUnit = KIM_CHARGE_UNIT_C;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(update->unit_style,"cgs") == 0) {
+  } else if (unit_style_str == "cgs") {
     lmps_units = CGS;
     lengthUnit = KIM_LENGTH_UNIT_cm;
     energyUnit = KIM_ENERGY_UNIT_erg;
     chargeUnit = KIM_CHARGE_UNIT_statC;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(update->unit_style,"electron") == 0) {
+  } else if (unit_style_str == "electron") {
     lmps_units = ELECTRON;
     lengthUnit = KIM_LENGTH_UNIT_Bohr;
     energyUnit = KIM_ENERGY_UNIT_Hartree;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(update->unit_style,"lj") == 0 ||
-             strcmp(update->unit_style,"micro") == 0 ||
-             strcmp(update->unit_style,"nano") == 0) {
+  } else if ((unit_style_str == "lj") ||
+             (unit_style_str == "micro") ||
+             (unit_style_str == "nano")) {
     error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported "
-                                 "by KIM models", update->unit_style));
+                                 "by KIM models", unit_style_str));
   } else {
     error->all(FLERR,"Unknown unit_style");
   }
@@ -1143,6 +1183,6 @@ void PairKIM::set_kim_model_has_flags()
   }
 }
 
-KIM_Model *PairKIM::get_KIM_Model() { return pkim; }
+KIM_Model *PairKIM::get_kim_model() { return pkim; }
 
 std::string PairKIM::get_atom_type_list() { return atom_type_list; }
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 0c2e8d2684..cceecff14d 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -89,8 +89,7 @@ class PairKIM : public Pair {
   virtual double memory_usage();
 
   // Get the KIM_Model object
-  KIM_Model *get_KIM_Model();
-
+  KIM_Model *get_kim_model();
   // Get the atom type list
   std::string get_atom_type_list();
  protected:
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 8c1668a411..923f734d6e 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -784,7 +784,7 @@ struct AtomVecDPDKokkos_PackBorder {
       _uCond(uCond),
       _uMech(uMech),
       _uChem(uChem),
-      _uCG(uCGnew),
+      _uCG(uCG),
       _uCGnew(uCGnew),
       _dx(dx),_dy(dy),_dz(dz) {}
 
@@ -1101,7 +1101,7 @@ struct AtomVecDPDKokkos_UnpackBorder {
       _uCond(uCond),
       _uMech(uMech),
       _uChem(uChem),
-      _uCG(uCGnew),
+      _uCG(uCG),
       _uCGnew(uCGnew),
       _first(first) {};
 
diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp
index a8fe6562d9..b447d2cd7b 100644
--- a/src/KOKKOS/compute_coord_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp
@@ -27,7 +27,6 @@
 
 using namespace LAMMPS_NS;
 
-#define INVOKED_PERATOM 8
 
 /* ---------------------------------------------------------------------- */
 
@@ -113,9 +112,9 @@ void ComputeCoordAtomKokkos<DeviceType>::compute_peratom()
   }
 
   if (cstyle == ORIENT) {
-    if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) {
+    if (!(c_orientorder->invoked_flag & Compute::INVOKED_PERATOM)) {
       c_orientorder->compute_peratom();
-      c_orientorder->invoked_flag |= INVOKED_PERATOM;
+      c_orientorder->invoked_flag |= Compute::INVOKED_PERATOM;
     }
     nqlist = c_orientorder->nqlist;
     normv = c_orientorder->array_atom;
diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
index 2325288c8c..65c4737ab4 100644
--- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
@@ -143,7 +143,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::compute_peratom()
   chunk_size = MIN(chunksize,inum); // "chunksize" variable is set by user
   chunk_offset = 0;
 
-  if (chunk_size > d_ncount.extent(0)) {
+  if (chunk_size > (int)d_ncount.extent(0)) {
     d_qnm = t_sna_3c("orientorder/atom:qnm",chunk_size,nqlist,2*qmax+1);
     d_ncount = t_sna_1i("orientorder/atom:ncount",chunk_size);
   }
@@ -155,7 +155,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::compute_peratom()
   maxneigh = 0;
   Kokkos::parallel_reduce("ComputeOrientOrderAtomKokkos::find_max_neighs",inum, FindMaxNumNeighs<DeviceType>(k_list), Kokkos::Max<int>(maxneigh));
 
-  if (chunk_size > d_distsq.extent(0) || maxneigh > d_distsq.extent(1)) {
+  if (chunk_size > (int)d_distsq.extent(0) || maxneigh > (int)d_distsq.extent(1)) {
     d_distsq = t_sna_2d_lr("orientorder/atom:distsq",chunk_size,maxneigh);
     d_nearest = t_sna_2i_lr("orientorder/atom:nearest",chunk_size,maxneigh);
     d_rlist = t_sna_3d_lr("orientorder/atom:rlist",chunk_size,maxneigh,3);
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 0dcaabb39c..054302b9c5 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -765,11 +765,11 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 double FixLangevinKokkos<DeviceType>::compute_energy_item(int i) const
 {
-  double energy;
+  double my_energy = 0.0;
   if (mask[i] & groupbit)
-    energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
+    my_energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
       d_flangevin(i,2)*v(i,2);
-  return energy;
+  return my_energy;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index e7b16e64f8..3d351f7a73 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -182,7 +182,7 @@ void FixNeighHistoryKokkos<DeviceType>::post_neighbor()
 
   // realloc firstflag and firstvalue if needed
 
-  if (maxatom < nlocal || k_list->maxneighs > d_firstflag.extent(1)) {
+  if (maxatom < nlocal || k_list->maxneighs > (int)d_firstflag.extent(1)) {
     maxatom = nall;
     d_firstflag = Kokkos::View<int**>("neighbor_history:firstflag",maxatom,k_list->maxneighs);
     d_firstvalue = Kokkos::View<LMP_FLOAT**>("neighbor_history:firstvalue",maxatom,k_list->maxneighs*dnum);
@@ -243,11 +243,11 @@ void FixNeighHistoryKokkos<DeviceType>::post_neighbor_item(const int &ii) const
 template<class DeviceType>
 double FixNeighHistoryKokkos<DeviceType>::memory_usage()
 {
-  double bytes = d_firstflag.extent(0)*d_firstflag.extent(1)*sizeof(int);
-  bytes += d_firstvalue.extent(0)*d_firstvalue.extent(1)*sizeof(double);
-  bytes += 2*k_npartner.extent(0)*sizeof(int);
-  bytes += 2*k_partner.extent(0)*k_partner.extent(1)*sizeof(int);
-  bytes += 2*k_valuepartner.extent(0)*k_valuepartner.extent(1)*sizeof(double);
+  double bytes = (double)d_firstflag.extent(0)*d_firstflag.extent(1)*sizeof(int);
+  bytes += (double)d_firstvalue.extent(0)*d_firstvalue.extent(1)*sizeof(double);
+  bytes += (double)2*k_npartner.extent(0)*sizeof(int);
+  bytes += (double)2*k_partner.extent(0)*k_partner.extent(1)*sizeof(int);
+  bytes += (double)2*k_valuepartner.extent(0)*k_valuepartner.extent(1)*sizeof(double);
   return bytes;
 }
 
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 81922c764b..7e4d99e1c3 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -1492,10 +1492,10 @@ double FixQEqReaxKokkos<DeviceType>::memory_usage()
   double bytes;
 
   bytes = atom->nmax*nprev*2 * sizeof(F_FLOAT); // s_hist & t_hist
-  bytes += atom->nmax*8 * sizeof(F_FLOAT); // storage
-  bytes += n_cap*2 * sizeof(int); // matrix...
-  bytes += m_cap * sizeof(int);
-  bytes += m_cap * sizeof(F_FLOAT);
+  bytes += (double)atom->nmax*8 * sizeof(F_FLOAT); // storage
+  bytes += (double)n_cap*2 * sizeof(int); // matrix...
+  bytes += (double)m_cap * sizeof(int);
+  bytes += (double)m_cap * sizeof(F_FLOAT);
 
   return bytes;
 }
diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index b680f558fc..97a2932415 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -332,8 +332,7 @@ void FixShakeKokkos<DeviceType>::post_force(int vflag)
 
   // virial setup
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // reallocate per-atom arrays if necessary
 
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index 029740a305..fa4828dece 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -790,7 +790,7 @@ template<class DeviceType>
 double FixShardlowKokkos<DeviceType>::memory_usage()
 {
   double bytes = 0.0;
-  bytes += sizeof(double)*3*ghostmax; // v_t0[]
+  bytes += (double)sizeof(double)*3*ghostmax; // v_t0[]
   return bytes;
 }
 
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 29baa3a813..9b8b146ba3 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -31,7 +31,7 @@ FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
-  virial_flag = 0;
+  virial_global_flag = virial_peratom_flag = 0;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp
index 04e5baced2..40ed1cdfdc 100644
--- a/src/KOKKOS/modify_kokkos.cpp
+++ b/src/KOKKOS/modify_kokkos.cpp
@@ -350,27 +350,62 @@ void ModifyKokkos::end_of_step()
 }
 
 /* ----------------------------------------------------------------------
-   thermo energy call, only for relevant fixes
-   called by Thermo class
-   compute_scalar() is fix call to return energy
+   coupling energy call, only for relevant fixes
+   each thermostsat fix returns this via compute_scalar()
+   ecouple = cumulative energy added to reservoir by thermostatting
 ------------------------------------------------------------------------- */
 
-double ModifyKokkos::thermo_energy()
+double ModifyKokkos::energy_couple()
 {
   double energy = 0.0;
-  for (int i = 0; i < n_thermo_energy; i++) {
-    atomKK->sync(fix[list_thermo_energy[i]]->execution_space,
-                 fix[list_thermo_energy[i]]->datamask_read);
+  for (int i = 0; i < n_energy_couple; i++) {
     int prev_auto_sync = lmp->kokkos->auto_sync;
-    if (!fix[list_thermo_energy[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
-    energy += fix[list_thermo_energy[i]]->compute_scalar();
+    if (!fix[list_energy_couple[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
+    energy += fix[list_energy_couple[i]]->compute_scalar();
     lmp->kokkos->auto_sync = prev_auto_sync;
-    atomKK->modified(fix[list_thermo_energy[i]]->execution_space,
-                     fix[list_thermo_energy[i]]->datamask_modify);
+    atomKK->modified(fix[list_energy_couple[i]]->execution_space,
+                     fix[list_energy_couple[i]]->datamask_modify);
   }
   return energy;
 }
 
+/* ----------------------------------------------------------------------
+   global energy call, only for relevant fixes
+   they return energy via compute_scalar()
+   called by compute pe
+------------------------------------------------------------------------- */
+
+double ModifyKokkos::energy_global()
+{
+  double energy = 0.0;
+  for (int i = 0; i < n_energy_global; i++) {
+    int prev_auto_sync = lmp->kokkos->auto_sync;
+    if (!fix[list_energy_global[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
+    energy += fix[list_energy_global[i]]->compute_scalar();
+    lmp->kokkos->auto_sync = prev_auto_sync;
+    atomKK->modified(fix[list_energy_global[i]]->execution_space,
+                     fix[list_energy_global[i]]->datamask_modify);
+  }
+  return energy;
+}
+
+/* ----------------------------------------------------------------------
+   peratom energy call, only for relevant fixes
+   called by compute pe/atom
+------------------------------------------------------------------------- */
+
+void ModifyKokkos::energy_atom(int nlocal, double *energy)
+{
+  int i,j;
+  double *eatom;
+
+  for (i = 0; i < n_energy_atom; i++) {
+    eatom = fix[list_energy_atom[i]]->eatom;
+    if (!eatom) continue;
+    for (j = 0; j < nlocal; j++) energy[j] += eatom[j];
+  }
+}
+
 /* ----------------------------------------------------------------------
    post_run call
 ------------------------------------------------------------------------- */
diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h
index 32dfb2fd97..9ae1cfb5e2 100644
--- a/src/KOKKOS/modify_kokkos.h
+++ b/src/KOKKOS/modify_kokkos.h
@@ -37,7 +37,9 @@ class ModifyKokkos : public Modify {
   void post_force(int);
   void final_integrate();
   void end_of_step();
-  double thermo_energy();
+  double energy_couple();
+  double energy_global();
+  void energy_atom(int, double *);
   void post_run();
 
   void setup_pre_force_respa(int, int);
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index a918695e33..75a1448b33 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -3696,25 +3696,25 @@ double PairReaxCKokkos<DeviceType>::memory_usage()
   double bytes = 0.0;
 
   if (cut_hbsq > 0.0) {
-    bytes += nmax*3*sizeof(int);
-    bytes += maxhb*nmax*sizeof(int);
+    bytes += (double)nmax*3*sizeof(int);
+    bytes += (double)maxhb*nmax*sizeof(int);
   }
-  bytes += nmax*2*sizeof(int);
-  bytes += maxbo*nmax*sizeof(int);
+  bytes += (double)nmax*2*sizeof(int);
+  bytes += (double)maxbo*nmax*sizeof(int);
 
-  bytes += nmax*17*sizeof(F_FLOAT);
-  bytes += maxbo*nmax*34*sizeof(F_FLOAT);
+  bytes += (double)nmax*17*sizeof(F_FLOAT);
+  bytes += (double)maxbo*nmax*34*sizeof(F_FLOAT);
 
   // FixReaxCSpecies
   if (fixspecies_flag) {
-    bytes += MAXSPECBOND*nmax*sizeof(tagint);
-    bytes += MAXSPECBOND*nmax*sizeof(F_FLOAT);
+    bytes += (double)MAXSPECBOND*nmax*sizeof(tagint);
+    bytes += (double)MAXSPECBOND*nmax*sizeof(F_FLOAT);
   }
 
   // FixReaxCBonds
-  bytes += maxbo*nmax*sizeof(tagint);
-  bytes += maxbo*nmax*sizeof(F_FLOAT);
-  bytes += nmax*sizeof(int);
+  bytes += (double)maxbo*nmax*sizeof(tagint);
+  bytes += (double)maxbo*nmax*sizeof(F_FLOAT);
+  bytes += (double)nmax*sizeof(int);
 
   return bytes;
 }
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 416cc1b888..9acf3011ce 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -50,6 +50,7 @@ struct TagPairSNAPBeta{};
 struct TagPairSNAPComputeBi{};
 struct TagPairSNAPTransformBi{}; // re-order blist from AoSoA to AoS
 struct TagPairSNAPComputeYi{};
+template<int dir>
 struct TagPairSNAPComputeFusedDeidrj{};
 
 // CPU backend only
@@ -78,10 +79,31 @@ public:
   using real_type = real_type_;
   using complex = SNAComplex<real_type>;
 
-  // type-dependent team sizes
+  // Static team/tile sizes for device offload
+  static constexpr int team_size_compute_neigh = 4;
+  static constexpr int tile_size_compute_ck = 4;
+  static constexpr int tile_size_pre_ui = 4;
   static constexpr int team_size_compute_ui = sizeof(real_type) == 4 ? 8 : 4;
+  static constexpr int tile_size_transform_ui = 4;
+  static constexpr int tile_size_compute_zi = 8;
+  static constexpr int tile_size_compute_bi = 4;
+  static constexpr int tile_size_transform_bi = 4;
+  static constexpr int tile_size_compute_yi = 8;
   static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2;
 
+  // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches
+  // This hides the Kokkos::IndexType<int> and Kokkos::Rank<3...>
+  // and reduces the verbosity of the LaunchBound by hiding the explicit
+  // multiplication by vector_length
+  template <class Device, int num_tiles, class TagPairSNAP>
+  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles>, TagPairSNAP>;
+
+  // Custom SnapAoSoATeamPolicy to reduce the verbosity of kernel launches
+  // This hides the LaunchBounds abstraction by hiding the explicit
+  // multiplication by vector length
+  template <class Device, int num_teams, class TagPairSNAP>
+  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagPairSNAP>;
+
   PairSNAPKokkos(class LAMMPS *);
   ~PairSNAPKokkos();
 
@@ -139,8 +161,9 @@ public:
   KOKKOS_INLINE_FUNCTION
   void operator() (TagPairSNAPComputeYi,const int iatom_mod, const int idxz, const int iatom_div) const;
 
+  template<int dir>
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeFusedDeidrj>::member_type& team) const;
+  void operator() (TagPairSNAPComputeFusedDeidrj<dir>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeFusedDeidrj<dir> >::member_type& team) const;
 
   // CPU backend only
   KOKKOS_INLINE_FUNCTION
@@ -252,6 +275,11 @@ inline double dist2(double* x,double* y);
 
   friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);
 
+  // Utility routine which wraps computing per-team scratch size requirements for
+  // ComputeNeigh, ComputeUi, and ComputeFusedDeidrj
+  template <typename scratch_type>
+  int scratch_size_helper(int values_per_team);
+
 };
 
 
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index b1352446fa..2578f3d47c 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -279,7 +279,6 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
         int team_size = team_size_default;
 
         typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeDuidrjCPU> policy_duidrj_cpu(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length);
-        snaKK.set_dir(-1); // technically doesn't do anything
         Kokkos::parallel_for("ComputeDuidrjCPU",policy_duidrj_cpu,*this);
 
         typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeDeidrjCPU> policy_deidrj_cpu(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length);
@@ -291,91 +290,84 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
 
 #ifdef LMP_KOKKOS_GPU
 
+      // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
+      const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+
       //ComputeNeigh
       {
-        constexpr int team_size = 4;
+        // team_size_compute_neigh is defined in `pair_snap_kokkos.h`
+        int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs);
 
-        // scratch size: max_neighs * sizeof(int) * number of threads per team
-        typedef Kokkos::View< int*,
-                              Kokkos::DefaultExecutionSpace::scratch_memory_space,
-                              Kokkos::MemoryTraits<Kokkos::Unmanaged> >
-                ScratchViewType;
-        int scratch_size = ScratchViewType::shmem_size(team_size * max_neighs);
-
-        typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size,vector_length);
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size_compute_neigh,vector_length);
         policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
         Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
       }
 
       //ComputeCayleyKlein
       {
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeCayleyKlein>
-            policy_compute_ck({0,0,0},{vector_length,max_neighs,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        // tile_size_compute_ck is defined in `pair_snap_kokkos.h`
+        Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagPairSNAPComputeCayleyKlein>
+            policy_compute_ck({0,0,0},{vector_length,max_neighs,chunk_size_div},{vector_length,tile_size_compute_ck,1});
         Kokkos::parallel_for("ComputeCayleyKlein",policy_compute_ck,*this);
       }
 
       //PreUi
       {
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPPreUi>
-            policy_preui({0,0,0},{vector_length,twojmax+1,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        // tile_size_pre_ui is defined in `pair_snap_kokkos.h`
+        Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagPairSNAPPreUi>
+            policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
         Kokkos::parallel_for("PreUi",policy_preui,*this);
-
       }
 
       // ComputeUi w/vector parallelism, shared memory, direct atomicAdd into ulisttot
       {
-        // new AoSoA form
-
         // team_size_compute_ui is defined in `pair_snap_kokkos.h`
-        constexpr int team_size = team_size_compute_ui;
 
         // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer
         const int tile_size = vector_length * (twojmax + 1);
-        typedef Kokkos::View< complex*,
-                              Kokkos::DefaultExecutionSpace::scratch_memory_space,
-                              Kokkos::MemoryTraits<Kokkos::Unmanaged> >
-                ScratchViewType;
-        int scratch_size = ScratchViewType::shmem_size(team_size * tile_size);
+        const int scratch_size = scratch_size_helper<complex>(team_size_compute_ui * tile_size);
 
-        // total number of teams needed
-        int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+        // total number of teams needed: (natoms / 32) * (max_neighs) * ("bend" locations)
+        const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
+        const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
 
-        // (natoms / 32) * (max_neighs) * ("bend" locations)
-        int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
-        int n_teams_div = (n_teams + team_size - 1) / team_size;
-
-        typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeUi> policy_ui(n_teams_div, team_size, vector_length);
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagPairSNAPComputeUi> policy_ui(n_teams_div, team_size_compute_ui, vector_length);
         policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-
         Kokkos::parallel_for("ComputeUi",policy_ui,*this);
+      }
 
-        // un-"fold" ulisttot, zero ylist
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformUi> policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+      //TransformUi: un-"fold" ulisttot, zero ylist
+      {
+        // team_size_transform_ui is defined in `pair_snap_kokkos.h`
+        Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagPairSNAPTransformUi>
+            policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
         Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
-
       }
 
       //Compute bispectrum in AoSoA data layout, transform Bi
       if (quadraticflag || eflag) {
+        // team_size_[compute_zi, compute_bi, transform_bi] are defined in `pair_snap_kokkos.h`
+
         //ComputeZi
-        int idxz_max = snaKK.idxz_max;
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeZi> policy_compute_zi({0,0,0},{vector_length,idxz_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        const int idxz_max = snaKK.idxz_max;
+        Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagPairSNAPComputeZi>
+            policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
         Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
 
         //ComputeBi
-        int idxb_max = snaKK.idxb_max;
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeBi> policy_compute_bi({0,0,0},{vector_length,idxb_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        const int idxb_max = snaKK.idxb_max;
+        Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagPairSNAPComputeBi>
+            policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
         Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
 
         //Transform data layout of blist out of AoSoA
-        //We need this b/c `blist` gets used in ComputeForce which doesn't
-        //take advantage of AoSoA (which at best would only be beneficial
-        //on the margins)
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformBi> policy_transform_bi({0,0,0},{vector_length,idxb_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        //We need this because `blist` gets used in ComputeForce which doesn't
+        //take advantage of AoSoA, which at best would only be beneficial on the margins
+        Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagPairSNAPTransformBi>
+            policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
         Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
       }
 
-      //ComputeYi in AoSoA data layout, transform to AoS for ComputeFusedDeidrj
       //Note zeroing `ylist` is fused into `TransformUi`.
       {
         //Compute beta = dE_i/dB_i for all i in list
@@ -383,41 +375,40 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
         Kokkos::parallel_for("ComputeBeta",policy_beta,*this);
 
         //ComputeYi
+        // team_size_compute_yi is defined in `pair_snap_kokkos.h`
         const int idxz_max = snaKK.idxz_max;
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeYi> policy_compute_yi({0,0,0},{vector_length,idxz_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        Snap3DRangePolicy<DeviceType, tile_size_compute_yi, TagPairSNAPComputeYi>
+            policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1});
         Kokkos::parallel_for("ComputeYi",policy_compute_yi,*this);
 
       }
 
       // Fused ComputeDuidrj, ComputeDeidrj
       {
-        // new AoSoA form
-
         // team_size_compute_fused_deidrj is defined in `pair_snap_kokkos.h`
-        constexpr int team_size = team_size_compute_fused_deidrj;
 
         // scratch size: 32 atoms * (twojmax+1) cached values * 2 for u, du, no double buffer
         const int tile_size = vector_length * (twojmax + 1);
-        typedef Kokkos::View< complex*,
-                              Kokkos::DefaultExecutionSpace::scratch_memory_space,
-                              Kokkos::MemoryTraits<Kokkos::Unmanaged> >
-                ScratchViewType;
-        int scratch_size = ScratchViewType::shmem_size(2 * team_size * tile_size);
+        const int scratch_size = scratch_size_helper<complex>(2 * team_size_compute_fused_deidrj * tile_size);
 
-        // total number of teams needed
-        int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+        // total number of teams needed: (natoms / 32) * (max_neighs) * ("bend" locations)
+        const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
+        const int n_teams_div = (n_teams + team_size_compute_fused_deidrj - 1) / team_size_compute_fused_deidrj;
 
-        // (natoms / 32) * (max_neighs) * ("bend" locations)
-        int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
-        int n_teams_div = (n_teams + team_size - 1) / team_size;
+        // x direction
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_fused_deidrj, TagPairSNAPComputeFusedDeidrj<0> > policy_fused_deidrj_x(n_teams_div,team_size_compute_fused_deidrj,vector_length);
+        policy_fused_deidrj_x = policy_fused_deidrj_x.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeFusedDeidrj<0>",policy_fused_deidrj_x,*this);
 
-        typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeFusedDeidrj> policy_fused_deidrj(n_teams_div,team_size,vector_length);
-        policy_fused_deidrj = policy_fused_deidrj.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        // y direction
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_fused_deidrj, TagPairSNAPComputeFusedDeidrj<1> > policy_fused_deidrj_y(n_teams_div,team_size_compute_fused_deidrj,vector_length);
+        policy_fused_deidrj_y = policy_fused_deidrj_y.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeFusedDeidrj<1>",policy_fused_deidrj_y,*this);
 
-        for (int k = 0; k < 3; k++) {
-          snaKK.set_dir(k);
-          Kokkos::parallel_for("ComputeFusedDeidrj",policy_fused_deidrj,*this);
-        }
+        // z direction
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_fused_deidrj, TagPairSNAPComputeFusedDeidrj<2> > policy_fused_deidrj_z(n_teams_div,team_size_compute_fused_deidrj,vector_length);
+        policy_fused_deidrj_z = policy_fused_deidrj_z.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeFusedDeidrj<2>",policy_fused_deidrj_z,*this);
 
       }
 
@@ -853,8 +844,9 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
 }
 
 template<class DeviceType, typename real_type, int vector_length>
+template<int dir>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeFusedDeidrj>::member_type& team) const {
+void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeFusedDeidrj<dir>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeFusedDeidrj<dir> >::member_type& team) const {
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   // extract flattened atom_div / neighbor number / bend location
@@ -874,7 +866,7 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
     const int ninside = d_ninside(ii);
     if (jj >= ninside) return;
 
-    my_sna.compute_fused_deidrj(team, iatom_mod, jbend, jj, iatom_div);
+    my_sna.template compute_fused_deidrj<dir>(team, iatom_mod, jbend, jj, iatom_div);
 
   });
 
@@ -1338,6 +1330,15 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::check_team_size_reduc
     team_size = team_size_max/vector_length;
 }
 
+template<class DeviceType, typename real_type, int vector_length>
+template<typename scratch_type>
+int PairSNAPKokkos<DeviceType, real_type, vector_length>::scratch_size_helper(int values_per_team) {
+  typedef Kokkos::View<scratch_type*, Kokkos::DefaultExecutionSpace::scratch_memory_space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > ScratchViewType;
+
+  return ScratchViewType::shmem_size(values_per_team);
+}
+
+
 
 /* ----------------------------------------------------------------------
    routines used by template reference classes
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index edee26e645..9dc2416dcc 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -2873,21 +2873,21 @@ int PPPMKokkos<DeviceType>::timing_3d(int n, double &time3d)
 template<class DeviceType>
 double PPPMKokkos<DeviceType>::memory_usage()
 {
-  double bytes = nmax*3 * sizeof(double);
+  double bytes = (double)nmax*3 * sizeof(double);
   int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
     (nzhi_out-nzlo_out+1);
-  bytes += 4 * nbrick * sizeof(FFT_SCALAR);
-  if (triclinic) bytes += 3 * nfft_both * sizeof(double);
-  bytes += 6 * nfft_both * sizeof(double);
-  bytes += nfft_both * sizeof(double);
-  bytes += nfft_both*5 * sizeof(FFT_SCALAR);
+  bytes += (double)4 * nbrick * sizeof(FFT_SCALAR);
+  if (triclinic) bytes += (double)3 * nfft_both * sizeof(double);
+  bytes += (double)6 * nfft_both * sizeof(double);
+  bytes += (double)nfft_both * sizeof(double);
+  bytes += (double)nfft_both*5 * sizeof(FFT_SCALAR);
 
   if (peratom_allocate_flag)
-    bytes += 6 * nbrick * sizeof(FFT_SCALAR);
+    bytes += (double)6 * nbrick * sizeof(FFT_SCALAR);
 
   // two GridComm bufs
 
-  bytes += (ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
+  bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
 
   return bytes;
 }
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index f183acdb57..55983f2a90 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -141,6 +141,7 @@ inline
   void compute_bi_cpu(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);    // ForceSNAP
 
   // functions for derivatives, GPU only
+  template<int dir>
   KOKKOS_INLINE_FUNCTION
   void compute_fused_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, const int, const int, const int, const int); //ForceSNAP
 
@@ -164,10 +165,6 @@ inline
   static KOKKOS_FORCEINLINE_FUNCTION
   void sincos_wrapper(float x, float* sin_, float *cos_) { sincosf(x, sin_, cos_); }
 
-  // Set the direction for split ComputeDuidrj
-  KOKKOS_INLINE_FUNCTION
-  void set_dir(int);
-
 #ifdef TIMING_INFO
   double* timers;
   timespec starttime, endtime;
@@ -298,9 +295,6 @@ inline
 
   int bzero_flag; // 1 if bzero subtracted from barray
   Kokkos::View<real_type*, DeviceType> bzero; // array of B values for isolated atoms
-
-  // for per-direction dulist calculation, specify the direction.
-  int dir;
 };
 
 }
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index cd560d2665..2a44f943d3 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -886,6 +886,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_yi(int iatom_mod,
 ------------------------------------------------------------------------- */
 
 template<class DeviceType, typename real_type, int vector_length>
+template<int dir>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType, real_type, vector_length>::compute_fused_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, const int iatom_mod, const int j_bend, const int jnbor, const int iatom_div)
 {
@@ -2160,15 +2161,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_s_dsfac(const real
   } else { sfac = zero; dsfac = zero; }
 }
 
-/* ---------------------------------------------------------------------- */
-
-// set direction of batched Duidrj
-template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_FORCEINLINE_FUNCTION
-void SNAKokkos<DeviceType, real_type, vector_length>::set_dir(int dir_) {
-  dir = dir_;
-}
-
 /* ----------------------------------------------------------------------
    memory usage of arrays
 ------------------------------------------------------------------------- */
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index a1fa018ef1..12b3a7d962 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -1228,10 +1228,10 @@ void Ewald::slabcorr()
 double Ewald::memory_usage()
 {
   double bytes = 3 * kmax3d * sizeof(int);
-  bytes += (1 + 3 + 6) * kmax3d * sizeof(double);
-  bytes += 4 * kmax3d * sizeof(double);
-  bytes += nmax*3 * sizeof(double);
-  bytes += 2 * (2*kmax+1)*3*nmax * sizeof(double);
+  bytes += (double)(1 + 3 + 6) * kmax3d * sizeof(double);
+  bytes += (double)4 * kmax3d * sizeof(double);
+  bytes += (double)nmax*3 * sizeof(double);
+  bytes += (double)2 * (2*kmax+1)*3*nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index 83e33b9e8f..89eeb4b3eb 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -406,17 +406,17 @@ void EwaldDisp::reallocate()
   if (nkvec>nkvec_max) {
     deallocate();                                        // free memory
     hvec = new hvector[nkvec];                                // hvec
-    bytes += (nkvec-nkvec_max)*sizeof(hvector);
+    bytes += (double)(nkvec-nkvec_max)*sizeof(hvector);
     kvec = new kvector[nkvec];                                // kvec
-    bytes += (nkvec-nkvec_max)*sizeof(kvector);
+    bytes += (double)(nkvec-nkvec_max)*sizeof(kvector);
     kenergy = new double[nkvec*nfunctions];                // kenergy
-    bytes += (nkvec-nkvec_max)*nfunctions*sizeof(double);
+    bytes += (double)(nkvec-nkvec_max)*nfunctions*sizeof(double);
     kvirial = new double[6*nkvec*nfunctions];                // kvirial
-    bytes += 6*(nkvec-nkvec_max)*nfunctions*sizeof(double);
+    bytes += (double)6*(nkvec-nkvec_max)*nfunctions*sizeof(double);
     cek_local = new complex[nkvec*nsums];                // cek_local
-    bytes += (nkvec-nkvec_max)*nsums*sizeof(complex);
+    bytes += (double)(nkvec-nkvec_max)*nsums*sizeof(complex);
     cek_global = new complex[nkvec*nsums];                // cek_global
-    bytes += (nkvec-nkvec_max)*nsums*sizeof(complex);
+    bytes += (double)(nkvec-nkvec_max)*nsums*sizeof(complex);
     nkvec_max = nkvec;
   }
 
@@ -449,7 +449,7 @@ void EwaldDisp::reallocate_atoms()
   if ((nevec = atom->nmax*(2*nbox+1))<=nevec_max) return;
   delete [] ekr_local;
   ekr_local = new cvector[nevec];
-  bytes += (nevec-nevec_max)*sizeof(cvector);
+  bytes += (double)(nevec-nevec_max)*sizeof(cvector);
   nevec_max = nevec;
 }
 
@@ -549,7 +549,7 @@ void EwaldDisp::init_coeffs()
     delete [] B;
     B = new double[n+1];
     B[0] = 0.0;
-    bytes += (n+1)*sizeof(double);
+    bytes += (double)(n+1)*sizeof(double);
     for (int i=1; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
   }
   if (function[2]) {                                        // arithmetic 1/r^6
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 2ff758a6fc..490fbae0e0 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -640,6 +640,7 @@ void MSM::allocate()
     // create commgrid object for rho and electric field communication
 
     if (active_flag[n]) {
+      delete gc[n];
       int **procneigh = procneigh_levels[n];
       gc[n] = new GridComm(lmp,world_levels[n],2,nx_msm[n],ny_msm[n],nz_msm[n],
                            nxlo_in[n],nxhi_in[n],nylo_in[n],nyhi_in[n],
@@ -653,8 +654,10 @@ void MSM::allocate()
       npergrid = 1;
       memory->create(gc_buf1[n],npergrid*ngc_buf1[n],"msm:gc_buf1");
       memory->create(gc_buf2[n],npergrid*ngc_buf2[n],"msm:gc_buf2");
-
     } else {
+      delete gc[n];
+      memory->destroy(gc_buf1[n]);
+      memory->destroy(gc_buf2[n]);
       gc[n] = nullptr;
       gc_buf1[n] = gc_buf2[n] = nullptr;
     }
@@ -675,28 +678,6 @@ void MSM::deallocate()
   memory->destroy(gcall_buf2);
   gcall = nullptr;
   gcall_buf1 = gcall_buf2 = nullptr;
-
-  for (int n=0; n<levels; n++) {
-    if (qgrid[n])
-      memory->destroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
-
-    if (egrid[n])
-      memory->destroy3d_offset(egrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
-
-    if (world_levels)
-      if (world_levels[n] != MPI_COMM_NULL)
-          MPI_Comm_free(&world_levels[n]);
-
-    if (gc) {
-      if (gc[n]) {
-        delete gc[n];
-        memory->destroy(gc_buf1[n]);
-        memory->destroy(gc_buf2[n]);
-        gc[n] = nullptr;
-        gc_buf1[n] = gc_buf2[n] = nullptr;
-      }
-    }
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -826,6 +807,10 @@ void MSM::allocate_levels()
 
   for (int n=0; n<levels; n++) {
     gc[n] = nullptr;
+
+    gc_buf1[n] = nullptr;
+    gc_buf2[n] = nullptr;
+
     world_levels[n] = MPI_COMM_NULL;
 
     qgrid[n] = nullptr;
@@ -846,6 +831,30 @@ void MSM::allocate_levels()
 
 void MSM::deallocate_levels()
 {
+  if (world_levels) {
+    for (int n=0; n < levels; ++n) {
+      if (qgrid[n])
+        memory->destroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
+
+      if (egrid[n])
+        memory->destroy3d_offset(egrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
+
+      if (gc) {
+        if (gc[n]) {
+          delete gc[n];
+          memory->destroy(gc_buf1[n]);
+          memory->destroy(gc_buf2[n]);
+          gc[n] = nullptr;
+          gc_buf1[n] = gc_buf2[n] = nullptr;
+        }
+      }
+
+      if (world_levels[n] != MPI_COMM_NULL) {
+        MPI_Comm_free(&world_levels[n]);
+      }
+    }
+  }
+
   delete [] ngrid;
   ngrid = nullptr;
 
@@ -3433,11 +3442,11 @@ double MSM::memory_usage()
 
   // all GridComm bufs
 
-  bytes += (ngcall_buf1 + ngcall_buf2) * npergrid * sizeof(double);
+  bytes += (double)(ngcall_buf1 + ngcall_buf2) * npergrid * sizeof(double);
 
   for (int n=0; n<levels; n++)
     if (active_flag[n])
-      bytes += (ngc_buf1[n] + ngc_buf2[n]) * npergrid * sizeof(double);
+      bytes += (double)(ngc_buf1[n] + ngc_buf2[n]) * npergrid * sizeof(double);
 
   return bytes;
 }
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index 0a7fba05c6..4c9384f13e 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -545,6 +545,6 @@ void MSMCG::fieldforce_peratom()
 double MSMCG::memory_usage()
 {
   double bytes = MSM::memory_usage();
-  bytes += nmax * sizeof(int);
+  bytes += (double)nmax * sizeof(int);
   return bytes;
 }
diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
index 714a43f9e5..7ab2d5d5a1 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
@@ -603,8 +603,8 @@ void *PairLJCutTIP4PLong::extract(const char *str, int &dim)
 
 double PairLJCutTIP4PLong::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index a6949fe085..568e6ca37c 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -1636,8 +1636,8 @@ void *PairLJLongTIP4PLong::extract(const char *str, int &dim)
 
 double PairLJLongTIP4PLong::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp
index 69a3386537..8d5a8a824a 100644
--- a/src/KSPACE/pair_tip4p_long.cpp
+++ b/src/KSPACE/pair_tip4p_long.cpp
@@ -523,8 +523,8 @@ void *PairTIP4PLong::extract(const char *str, int &dim)
 
 double PairTIP4PLong::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index e803a57fb3..2419627642 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -3057,32 +3057,32 @@ int PPPM::timing_3d(int n, double &time3d)
 
 double PPPM::memory_usage()
 {
-  double bytes = nmax*3 * sizeof(double);
+  double bytes = (double)nmax*3 * sizeof(double);
 
   int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
     (nzhi_out-nzlo_out+1);
   if (differentiation_flag == 1) {
-    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
+    bytes += (double)2 * nbrick * sizeof(FFT_SCALAR);
   } else {
-    bytes += 4 * nbrick * sizeof(FFT_SCALAR);
+    bytes += (double)4 * nbrick * sizeof(FFT_SCALAR);
   }
 
-  if (triclinic) bytes += 3 * nfft_both * sizeof(double);
-  bytes += 6 * nfft_both * sizeof(double);
-  bytes += nfft_both * sizeof(double);
-  bytes += nfft_both*5 * sizeof(FFT_SCALAR);
+  if (triclinic) bytes += (double)3 * nfft_both * sizeof(double);
+  bytes += (double)6 * nfft_both * sizeof(double);
+  bytes += (double)nfft_both * sizeof(double);
+  bytes += (double)nfft_both*5 * sizeof(FFT_SCALAR);
 
   if (peratom_allocate_flag)
-    bytes += 6 * nbrick * sizeof(FFT_SCALAR);
+    bytes += (double)6 * nbrick * sizeof(FFT_SCALAR);
 
   if (group_allocate_flag) {
-    bytes += 2 * nbrick * sizeof(FFT_SCALAR);
-    bytes += 2 * nfft_both * sizeof(FFT_SCALAR);;
+    bytes += (double)2 * nbrick * sizeof(FFT_SCALAR);
+    bytes += (double)2 * nfft_both * sizeof(FFT_SCALAR);;
   }
 
   // two GridComm bufs
 
-  bytes += (ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
+  bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
 
   return bytes;
 }
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 3f929e28b0..a96e112393 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -735,6 +735,6 @@ void PPPMCG::make_rho_groups(int groupbit_A, int groupbit_B, int BA_flag)
 double PPPMCG::memory_usage()
 {
   double bytes = PPPM::memory_usage();
-  bytes += nmax * sizeof(int);
+  bytes += (double)nmax * sizeof(int);
   return bytes;
 }
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index 7a472be818..44c3862b2f 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -463,7 +463,7 @@ void PPPMDipole::compute(int eflag, int vflag)
 
   if (evflag_atom)
     gc_dipole->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
-				   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+                                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
 
   // calculate the force on my particles
 
@@ -1333,7 +1333,7 @@ void PPPMDipole::poisson_ik_dipole()
             wimg = (work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
             energy +=
             s2 * greensfn[ii] * (wreal*wreal + wimg*wimg);
-	    ii++;
+            ii++;
             n += 2;
           }
     }
@@ -1430,9 +1430,9 @@ void PPPMDipole::poisson_ik_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = -fkx[i]*fkx[i]*(work1[n+1]*fkx[i] +
-				   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+                                   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
         work4[n+1] = fkx[i]*fkx[i]*(work1[n]*fkx[i] +
-				    work2[n]*fky[j] + work3[n]*fkz[k]);
+                                    work2[n]*fky[j] + work3[n]*fkz[k]);
         n += 2;
       }
 
@@ -1453,9 +1453,9 @@ void PPPMDipole::poisson_ik_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = -fky[j]*fky[j]*(work1[n+1]*fkx[i] +
-				   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+                                   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
         work4[n+1] = fky[j]*fky[j]*(work1[n]*fkx[i] +
-				    work2[n]*fky[j] + work3[n]*fkz[k]);
+                                    work2[n]*fky[j] + work3[n]*fkz[k]);
         n += 2;
       }
 
@@ -1476,9 +1476,9 @@ void PPPMDipole::poisson_ik_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = -fkz[k]*fkz[k]*(work1[n+1]*fkx[i] +
-				   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+                                   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
         work4[n+1] = fkz[k]*fkz[k]*(work1[n]*fkx[i] +
-				    work2[n]*fky[j] + work3[n]*fkz[k]);
+                                    work2[n]*fky[j] + work3[n]*fkz[k]);
         n += 2;
       }
 
@@ -1499,9 +1499,9 @@ void PPPMDipole::poisson_ik_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = -fkx[i]*fky[j]*(work1[n+1]*fkx[i] +
-				   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+                                   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
         work4[n+1] = fkx[i]*fky[j]*(work1[n]*fkx[i] +
-				    work2[n]*fky[j] + work3[n]*fkz[k]);
+                                    work2[n]*fky[j] + work3[n]*fkz[k]);
         n += 2;
       }
 
@@ -1522,9 +1522,9 @@ void PPPMDipole::poisson_ik_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = -fkx[i]*fkz[k]*(work1[n+1]*fkx[i] +
-				   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+                                   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
         work4[n+1] = fkx[i]*fkz[k]*(work1[n]*fkx[i] +
-				    work2[n]*fky[j] + work3[n]*fkz[k]);
+                                    work2[n]*fky[j] + work3[n]*fkz[k]);
         n += 2;
       }
 
@@ -1545,9 +1545,9 @@ void PPPMDipole::poisson_ik_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = -fky[j]*fkz[k]*(work1[n+1]*fkx[i] +
-				   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
+                                   work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
         work4[n+1] = fky[j]*fkz[k]*(work1[n]*fkx[i] +
-				    work2[n]*fky[j] + work3[n]*fkz[k]);
+                                    work2[n]*fky[j] + work3[n]*fkz[k]);
         n += 2;
       }
 
@@ -1582,9 +1582,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkx[i]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
         work4[n+1] = fkx[i]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1607,9 +1607,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fky[j]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
         work4[n+1] = fky[j]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1632,9 +1632,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkz[k]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
         work4[n+1] = fkz[k]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1657,9 +1657,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkx[i]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
+                                      work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
         work4[n+1] = fkx[i]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
         n += 2;
         ii++;
       }
@@ -1682,9 +1682,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fky[j]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
+                                      work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
         work4[n+1] = fky[j]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
         n += 2;
         ii++;
       }
@@ -1707,9 +1707,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkz[k]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
+                                      work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
         work4[n+1] = fkz[k]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
         n += 2;
         ii++;
       }
@@ -1732,9 +1732,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkx[i]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
         work4[n+1] = fkx[i]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
         n += 2;
         ii++;
       }
@@ -1757,9 +1757,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fky[j]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
         work4[n+1] = fky[j]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
         n += 2;
         ii++;
       }
@@ -1782,9 +1782,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkz[k]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
         work4[n+1] = fkz[k]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
         n += 2;
         ii++;
       }
@@ -1807,9 +1807,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkx[i]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
         work4[n+1] = fkx[i]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1832,9 +1832,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fky[j]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
         work4[n+1] = fky[j]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1857,9 +1857,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkz[k]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
         work4[n+1] = fkz[k]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1882,9 +1882,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkx[i]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
         work4[n+1] = fkx[i]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1907,9 +1907,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fky[j]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
         work4[n+1] = fky[j]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1932,9 +1932,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkz[k]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
         work4[n+1] = fkz[k]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
         n += 2;
         ii++;
       }
@@ -1957,9 +1957,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkx[i]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
         work4[n+1] = fkx[i]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
         n += 2;
         ii++;
       }
@@ -1982,9 +1982,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fky[j]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
         work4[n+1] = fky[j]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
         n += 2;
         ii++;
       }
@@ -2007,9 +2007,9 @@ void PPPMDipole::poisson_peratom_dipole()
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
         work4[n] = fkz[k]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] +
-				      work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
+                                      work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
         work4[n+1] = fkz[k]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
-					work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
+                                        work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
         n += 2;
         ii++;
       }
@@ -2507,22 +2507,22 @@ int PPPMDipole::timing_3d(int n, double &time3d)
 
 double PPPMDipole::memory_usage()
 {
-  double bytes = nmax*3 * sizeof(double);
+  double bytes = (double)nmax*3 * sizeof(double);
 
   int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
     (nzhi_out-nzlo_out+1);
-  bytes += 6 * nfft_both * sizeof(double);   // vg
-  bytes += nfft_both * sizeof(double);       // greensfn
-  bytes += nfft_both*5 * sizeof(FFT_SCALAR); // work*2*2
-  bytes += 9 * nbrick * sizeof(FFT_SCALAR);  // ubrick*3 + vdbrick*6
-  bytes += nfft_both*7 * sizeof(FFT_SCALAR); // density_ffx*3 + work*2*2
+  bytes += (double)6 * nfft_both * sizeof(double);   // vg
+  bytes += (double)nfft_both * sizeof(double);       // greensfn
+  bytes += (double)nfft_both*5 * sizeof(FFT_SCALAR); // work*2*2
+  bytes += (double)9 * nbrick * sizeof(FFT_SCALAR);  // ubrick*3 + vdbrick*6
+  bytes += (double)nfft_both*7 * sizeof(FFT_SCALAR); // density_ffx*3 + work*2*2
 
   if (peratom_allocate_flag)
-    bytes += 21 * nbrick * sizeof(FFT_SCALAR);
+    bytes += (double)21 * nbrick * sizeof(FFT_SCALAR);
 
   // two GridComm bufs
 
-  bytes += (ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
+  bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
 
   return bytes;
 }
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index a9af0aff40..58db6e51fc 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -689,9 +689,9 @@ void PPPMDisp::setup()
             vg[n][3] = 0.0;
             vg[n][4] = 0.0;
             vg[n][5] = 0.0;
-	    vg2[n][0] = 0.0;
-	    vg2[n][1] = 0.0;
-	    vg2[n][2] = 0.0;
+            vg2[n][0] = 0.0;
+            vg2[n][1] = 0.0;
+            vg2[n][2] = 0.0;
           } else {
             vterm = -2.0 * (1.0/sqk + 0.25*gew2inv);
             vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
@@ -742,8 +742,8 @@ void PPPMDisp::setup()
       fkz2_6[i] = unitkz*per;
     }
     double sqk,vterm;
-    long double erft,expt,nom,denom;
-    long double b,bs,bt;
+    double erft,expt,nom,denom;
+    double b,bs,bt;
     double rtpi = sqrt(MY_PI);
     double gewinv = 1/g_ewald_6;
     n = 0;
@@ -1048,7 +1048,7 @@ void PPPMDisp::compute(int eflag, int vflag)
     make_rho_a();
 
     gc6->reverse_comm_kspace(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH,
-			     gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+                             gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     brick2fft_a();
 
@@ -1143,7 +1143,7 @@ void PPPMDisp::compute(int eflag, int vflag)
     make_rho_none();
 
     gc6->reverse_comm_kspace(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
-			     gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+                             gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     brick2fft_none();
 
@@ -1158,14 +1158,14 @@ void PPPMDisp::compute(int eflag, int vflag)
       }
 
       gc6->forward_comm_kspace(this,1*nsplit_alloc,sizeof(FFT_SCALAR),
-			       FORWARD_AD_NONE,
+                               FORWARD_AD_NONE,
                                gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_none_ad();
 
       if (vflag_atom)
         gc6->forward_comm_kspace(this,6*nsplit_alloc,sizeof(FFT_SCALAR),
-				 FORWARD_AD_PERATOM_NONE,
+                                 FORWARD_AD_PERATOM_NONE,
                                  gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
     } else {
@@ -1180,14 +1180,14 @@ void PPPMDisp::compute(int eflag, int vflag)
       }
 
       gc6->forward_comm_kspace(this,3*nsplit_alloc,sizeof(FFT_SCALAR),
-			       FORWARD_IK_NONE,
+                               FORWARD_IK_NONE,
                                gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
 
       fieldforce_none_ik();
 
       if (evflag_atom)
         gc6->forward_comm_kspace(this,7*nsplit_alloc,sizeof(FFT_SCALAR),
-				 FORWARD_IK_PERATOM_NONE,
+                                 FORWARD_IK_PERATOM_NONE,
                                  gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
     }
 
@@ -1321,7 +1321,7 @@ void PPPMDisp::init_coeffs()
       converged = qr_alg(A,Q,n);
       if (function[3] && !converged) {
         error->all(FLERR,
-		   "Matrix factorization to split dispersion coefficients failed");
+                   "Matrix factorization to split dispersion coefficients failed");
       }
 
       // determine number of used eigenvalues
@@ -1409,8 +1409,8 @@ void PPPMDisp::init_coeffs()
         utils::logmesg(lmp,fmt::format("  Using {} structure factors\n",
                                        nsplit));
       if (nsplit > 9)
-	error->warning(FLERR,"Simulations might be very slow "
-		       "because of large number of structure factors");
+        error->warning(FLERR,"Simulations might be very slow "
+                       "because of large number of structure factors");
     }
 
     memory->destroy(A);
@@ -4564,11 +4564,11 @@ void PPPMDisp::make_rho_none()
         my = m+ny;
         x0 = y0*rho1d_6[1][m];
         for (l = nlower_6; l <= nupper_6; l++) {
-	  mx = l+nx;
+          mx = l+nx;
           w = x0*rho1d_6[0][l];
           for (k = 0; k < nsplit; k++) {
             density_brick_none[k][mz][my][mx] += w*B[nsplit*type + k];
-	  }
+          }
         }
       }
     }
@@ -4813,13 +4813,13 @@ void PPPMDisp::poisson_ad(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
 ------------------------------------------------------------------------- */
 
 void PPPMDisp::poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3d* ft2,
-			       double** vcoeff, double** vcoeff2, int nft,
-			       int nxlo_i, int nylo_i, int nzlo_i,
-			       int nxhi_i, int nyhi_i, int nzhi_i,
-			       FFT_SCALAR*** v0_pa, FFT_SCALAR*** v1_pa,
-			       FFT_SCALAR*** v2_pa,
-			       FFT_SCALAR*** v3_pa, FFT_SCALAR*** v4_pa,
-			       FFT_SCALAR*** v5_pa)
+                               double** vcoeff, double** vcoeff2, int nft,
+                               int nxlo_i, int nylo_i, int nzlo_i,
+                               int nxhi_i, int nyhi_i, int nzhi_i,
+                               FFT_SCALAR*** v0_pa, FFT_SCALAR*** v1_pa,
+                               FFT_SCALAR*** v2_pa,
+                               FFT_SCALAR*** v3_pa, FFT_SCALAR*** v4_pa,
+                               FFT_SCALAR*** v5_pa)
 {
  // v0 & v1 term
 
@@ -5227,8 +5227,8 @@ poisson_none_ik(int n1, int n2,FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
 
   if (vflag_atom)
     poisson_none_peratom(n1,n2,
-			 v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1],
-			 v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]);
+                         v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1],
+                         v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -5429,8 +5429,8 @@ poisson_none_ad(int n1, int n2, FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
 
   if (vflag_atom)
     poisson_none_peratom(n1,n2,
-			 v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1],
-			 v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]);
+                         v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1],
+                         v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -8298,7 +8298,7 @@ int PPPMDisp::timing_3d(int n, double &time3d)
 
 double PPPMDisp::memory_usage()
 {
-  double bytes = nmax*3 * sizeof(double);
+  double bytes = (double)nmax*3 * sizeof(double);
 
   int mixing = 1;
   int diff = 3;     //depends on differentiation
@@ -8314,27 +8314,27 @@ double PPPMDisp::memory_usage()
   if (function[0]) {
     int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
       (nzhi_out-nzlo_out+1);
-    bytes += (1 + diff +  per) * nbrick * sizeof(FFT_SCALAR);     //brick memory
-    bytes += 6 * nfft_both * sizeof(double);      // vg
-    bytes += nfft_both * sizeof(double);          // greensfn
-    bytes += nfft_both * 3 * sizeof(FFT_SCALAR);    // density_FFT, work1, work2
+    bytes += (double)(1 + diff +  per) * nbrick * sizeof(FFT_SCALAR);     //brick memory
+    bytes += (double)6 * nfft_both * sizeof(double);      // vg
+    bytes += (double)nfft_both * sizeof(double);          // greensfn
+    bytes += (double)nfft_both * 3 * sizeof(FFT_SCALAR);    // density_FFT, work1, work2
   }
 
   if (function[1] + function[2] + function[3]) {
     int nbrick = (nxhi_out_6-nxlo_out_6+1) * (nyhi_out_6-nylo_out_6+1) *
       (nzhi_out_6-nzlo_out_6+1);
     // density_brick + vd_brick + per atom bricks
-    bytes += (1 + diff + per ) * nbrick * sizeof(FFT_SCALAR) * mixing;
-    bytes += 6 * nfft_both_6 * sizeof(double);      // vg
-    bytes += nfft_both_6 * sizeof(double);          // greensfn
+    bytes += (double)(1 + diff + per ) * nbrick * sizeof(FFT_SCALAR) * mixing;
+    bytes += (double)6 * nfft_both_6 * sizeof(double);      // vg
+    bytes += (double)nfft_both_6 * sizeof(double);          // greensfn
     // density_FFT, work1, work2
-    bytes += nfft_both_6 * (mixing + 2) * sizeof(FFT_SCALAR);
+    bytes += (double)nfft_both_6 * (mixing + 2) * sizeof(FFT_SCALAR);
   }
 
   // four GridComm bufs
 
-  bytes += (ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
-  bytes += (ngc6_buf1 + ngc6_buf2) * npergrid6 * sizeof(FFT_SCALAR);
+  bytes += (double)(ngc_buf1 + ngc_buf2) * npergrid * sizeof(FFT_SCALAR);
+  bytes += (double)(ngc6_buf1 + ngc6_buf2) * npergrid6 * sizeof(FFT_SCALAR);
 
   return bytes;
 }
diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp
index c3c3703d1d..ab2ec687d7 100644
--- a/src/KSPACE/remap.cpp
+++ b/src/KSPACE/remap.cpp
@@ -597,7 +597,7 @@ struct remap_plan_3d *remap_3d_create_plan(
   if (memory == 1) {
     if (nrecv > 0) {
       plan->scratch =
-        (FFT_SCALAR *) malloc(nqty*out.isize*out.jsize*out.ksize *
+        (FFT_SCALAR *) malloc((size_t)nqty*out.isize*out.jsize*out.ksize *
                               sizeof(FFT_SCALAR));
       if (plan->scratch == nullptr) return nullptr;
     }
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 46b15a60d0..ababe2f185 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -49,7 +49,6 @@ extern "C" {
 // difficult to debug crashes or memory corruption.
 
 #define LATTE_ABIVERSION 20180622
-#define INVOKED_PERATOM 8
 
 /* ---------------------------------------------------------------------- */
 
@@ -70,8 +69,9 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-  virial_flag = 1;
-  thermo_virial = 1;
+  energy_global_flag = 1;
+  virial_global_flag = 1;
+  thermo_energy = thermo_virial = 1;
 
   // store ID of compute pe/atom used to generate Coulomb potential for LATTE
   // null pointer means LATTE will compute Coulombic potential
@@ -117,12 +117,9 @@ FixLatte::~FixLatte()
 int FixLatte::setmask()
 {
   int mask = 0;
-  //mask |= INITIAL_INTEGRATE;
-  //mask |= FINAL_INTEGRATE;
   mask |= PRE_REVERSE;
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -248,9 +245,9 @@ void FixLatte::post_force(int vflag)
   if (coulomb) {
     modify->clearstep_compute();
 
-    if (!(c_pe->invoked_flag & INVOKED_PERATOM)) {
+    if (!(c_pe->invoked_flag & Compute::INVOKED_PERATOM)) {
       c_pe->compute_peratom();
-      c_pe->invoked_flag |= INVOKED_PERATOM;
+      c_pe->invoked_flag |= Compute::INVOKED_PERATOM;
     }
 
     modify->addstep_compute(update->ntimestep+1);
@@ -267,9 +264,6 @@ void FixLatte::post_force(int vflag)
   // hardwire these unsupported flags for now
 
   int coulombflag = 0;
-  // pe_peratom = 0;
-  // virial_global = 1;              // set via vflag_global at some point
-  // virial_peratom = 0;
   neighflag = 0;
 
   // set flags used by LATTE
@@ -356,7 +350,7 @@ double FixLatte::compute_scalar()
 double FixLatte::memory_usage()
 {
   double bytes = 0.0;
-  if (coulomb) bytes += nmax * sizeof(double);
-  if (coulomb) bytes += nmax*3 * sizeof(double);
+  if (coulomb) bytes += (double)nmax * sizeof(double);
+  if (coulomb) bytes += (double)nmax*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/MAKE/OPTIONS/Makefile.g++_openmpi b/src/MAKE/OPTIONS/Makefile.g++_openmpi
index 548994f832..75c12f9b38 100644
--- a/src/MAKE/OPTIONS/Makefile.g++_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.g++_openmpi
@@ -7,12 +7,12 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 export OMPI_CXX = g++
-CC =		mpicxx
+CC =		mpicxx -std=c++11
 CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		mpicxx
+LINK =		mpicxx -std=c++11
 LINKFLAGS =	-g -O
 LIB = 
 SIZE =		size
diff --git a/src/MAKE/OPTIONS/Makefile.g++_serial b/src/MAKE/OPTIONS/Makefile.g++_serial
index 65de6a2c2c..4f6f0afe22 100644
--- a/src/MAKE/OPTIONS/Makefile.g++_serial
+++ b/src/MAKE/OPTIONS/Makefile.g++_serial
@@ -6,12 +6,12 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-CC =		g++
+CC =		g++ -std=c++11
 CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		g++
+LINK =		g++ -std=c++11
 LINKFLAGS =	-g -O
 LIB = 
 SIZE =		size
diff --git a/src/MAKE/OPTIONS/Makefile.oneapi b/src/MAKE/OPTIONS/Makefile.oneapi
new file mode 100644
index 0000000000..2524773a76
--- /dev/null
+++ b/src/MAKE/OPTIONS/Makefile.oneapi
@@ -0,0 +1,122 @@
+# oneapi = For Intel oneAPI builds with GPU package
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC =		mpiicpc -std=c++11
+OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
+CCFLAGS =	-qopenmp -qopenmp-simd -qno-offload -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
+                -I$(MKLROOT)/include
+SHFLAGS =	-fPIC
+DEPFLAGS =	-M
+
+LINK =		mpiicpc -std=c++11
+LINKFLAGS =	-qopenmp -qopenmp-simd $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/
+LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core	
+SIZE =		size
+
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 3.5 of the manual
+
+LMP_INC =	-DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 3.4 of the manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+MPI_PATH = 
+MPI_LIB =
+
+# FFT library
+# see discussion in Section 3.5.2 of manual
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC =       -DFFT_MKL -DFFT_SINGLE
+FFT_PATH = 
+FFT_LIB =
+
+# JPEG and/or PNG library
+# see discussion in Section 3.5.4 of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
+	$(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@
+	$(SIZE) $@
+
+# Library targets
+
+$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
+	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
+	@rm -f $(ARLIB)
+	@ln -s ../$(ARLIB) $(ARLIB)
+
+$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \
+		$(OBJ) $(EXTRA_LIB) $(LIB)
+	@rm -f $(SHLIB)
+	@ln -s ../$(SHLIB) $(SHLIB)
+
+# Compilation rules
+
+%.o:%.cpp
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+	cc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index 1241d9905c..7c2d18fc13 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -284,7 +284,7 @@ void FixQEQComb::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 
 double FixQEQComb::memory_usage()
 {
-  double bytes = atom->nmax*3 * sizeof(double);
+  double bytes = (double)atom->nmax*3 * sizeof(double);
   return bytes;
 }
 /* ---------------------------------------------------------------------- */
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index 02af7bf308..aa11e0682a 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -1026,6 +1026,6 @@ void PairADP::unpack_reverse_comm(int n, int *list, double *buf)
 double PairADP::memory_usage()
 {
   double bytes = Pair::memory_usage();
-  bytes += 21 * nmax * sizeof(double);
+  bytes += (double)21 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 44042bd133..7d94ef7cec 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -4497,12 +4497,12 @@ void PairAIREBO::spline_init()
 double PairAIREBO::memory_usage()
 {
   double bytes = 0.0;
-  bytes += maxlocal * sizeof(int);
-  bytes += maxlocal * sizeof(int *);
+  bytes += (double)maxlocal * sizeof(int);
+  bytes += (double)maxlocal * sizeof(int *);
 
   for (int i = 0; i < comm->nthreads; i++)
     bytes += ipage[i].size();
 
-  bytes += 2*maxlocal * sizeof(double);
+  bytes += (double)2*maxlocal * sizeof(double);
   return bytes;
 }
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index 9f12b0755a..be4f17b291 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -5339,226 +5339,226 @@ double PairBOP::memory_usage()
   double bytes = 0.0;
 
 // rcut
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // rcut3
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // rcutsq
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // rcutsq3
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // dr
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // rdr
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // dr3
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // rdr3
-  bytes += npairs * sizeof (double);
+  bytes += (double)npairs * sizeof (double);
 // setflag
-  bytes += (n+1) * (n+1) * sizeof (int);
+  bytes += (double)(n+1) * (n+1) * sizeof (int);
 // cutsq
-  bytes += (n+1) * (n+1) * sizeof (double);
+  bytes += (double)(n+1) * (n+1) * sizeof (double);
 // cutghost
-  bytes += (n+1) * (n+1) * sizeof (double);
+  bytes += (double)(n+1) * (n+1) * sizeof (double);
 // cutghost
-  bytes += (n+1) * (n+1) * sizeof (double);
+  bytes += (double)(n+1) * (n+1) * sizeof (double);
 // pBetaS
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaS1
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaS2
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaS3
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaS4
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaS5
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaS6
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pLong
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pLong1
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pLong2
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pLong3
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pLong4
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pLong5
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pLong6
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaP
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaP1
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaP2
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaP3
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaP4
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaP5
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pBetaP6
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pRepul
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pRepul1
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pRepul2
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pRepul3
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pRepul4
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pRepul5
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // pRepul6
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // FsigBO
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // FsigBO1
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // FsigBO2
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // FsigBO3
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // FsigBO4
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // FsigBO5
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // FsigBO6
-  bytes += npairs * nr * sizeof (double);
+  bytes += (double)npairs * nr * sizeof (double);
 // itypeSigBk
-  bytes += neigh_ct* sizeof(int);
+  bytes += (double)neigh_ct* sizeof(int);
 // itypePiBk
-  bytes += neigh_ct* sizeof(int);
+  bytes += (double)neigh_ct* sizeof(int);
 // BOP_index
-    bytes += nall * sizeof(double);
+    bytes += (double)nall * sizeof(double);
 // BOP_total
-    bytes += nall * sizeof(double);
+    bytes += (double)nall * sizeof(double);
   if (otfly==0) {
 // cosAng
-    bytes += cos_total* sizeof(double);
+    bytes += (double)cos_total* sizeof(double);
 // dcAng
-    bytes += cos_total * 3 * 2 * sizeof(double);
+    bytes += (double)cos_total * 3 * 2 * sizeof(double);
 // disij
-    bytes += neigh_total * 3 * sizeof(double);
+    bytes += (double)neigh_total * 3 * sizeof(double);
 // rij
-    bytes += neigh_total * sizeof(double);
+    bytes += (double)neigh_total * sizeof(double);
 // betaS
-    bytes += neigh_total * sizeof(double);
+    bytes += (double)neigh_total * sizeof(double);
 // dBetaS
-    bytes += neigh_total * sizeof(double);
+    bytes += (double)neigh_total * sizeof(double);
 // betaP
-    bytes += neigh_total * sizeof(double);
+    bytes += (double)neigh_total * sizeof(double);
 // dBetaP
-    bytes += neigh_total * sizeof(double);
+    bytes += (double)neigh_total * sizeof(double);
 // repul
-    bytes += neigh_total * sizeof(double);
+    bytes += (double)neigh_total * sizeof(double);
 // dRepul
-    bytes += neigh_total * sizeof(double);
+    bytes += (double)neigh_total * sizeof(double);
 // cos_index
-    bytes += nall * sizeof(double);
+    bytes += (double)nall * sizeof(double);
   }
 // pi_a
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pro
-  bytes += bop_types * sizeof(double);
+  bytes += (double)bop_types * sizeof(double);
 // pi_delta
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_p
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_c
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_r0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_r0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // phi_r0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_rc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_rc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_a
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pro_delta
-  bytes += bop_types * sizeof(double);
+  bytes += (double)bop_types * sizeof(double);
 // pi_delta
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_p
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_c
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_r0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_r0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // phi_r0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_rc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_rc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // phi_rc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // r1
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_beta0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_beta0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // phi0
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_n
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_n
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // phi_m
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_nc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // pi_nc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // phi_nc
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_delta
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_c
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_a
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_f
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // sigma_k
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // small3
-  bytes += npairs * sizeof(double);
+  bytes += (double)npairs * sizeof(double);
 // bt_pi
-  bytes += maxneigh*(maxneigh/2) *sizeof(B_PI);
+  bytes += (double)maxneigh*(maxneigh/2) *sizeof(B_PI);
 // bt_sigma
-  bytes += maxneigh*(maxneigh/2) *sizeof(B_SG);
+  bytes += (double)maxneigh*(maxneigh/2) *sizeof(B_SG);
   if (npower<=2) {
 // gfunc
-    bytes += bop_types*bop_types*bop_types*ntheta *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*ntheta *sizeof(double);
 // gfunc1
-    bytes += bop_types*bop_types*bop_types*ntheta *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*ntheta *sizeof(double);
 // gfunc2
-    bytes += bop_types*bop_types*bop_types*ntheta *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*ntheta *sizeof(double);
 // gfunc3
-    bytes += bop_types*bop_types*bop_types*ntheta *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*ntheta *sizeof(double);
 // gfunc4
-    bytes += bop_types*bop_types*bop_types*ntheta *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*ntheta *sizeof(double);
 // gfunc5
-    bytes += bop_types*bop_types*bop_types*ntheta *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*ntheta *sizeof(double);
 // gfunc6
-    bytes += bop_types*bop_types*bop_types*ntheta *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*ntheta *sizeof(double);
   } else {
-    bytes += bop_types*bop_types*bop_types*npower+1 *sizeof(double);
+    bytes += (double)bop_types*bop_types*bop_types*npower+1 *sizeof(double);
   }
   return bytes;
 }
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index 86bf7a20c5..2d93c6783e 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -2098,15 +2098,15 @@ void PairComb::Short_neigh()
 
 double PairComb::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += nmax * sizeof(int);
-  bytes += nmax * sizeof(int *);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)nmax * sizeof(int);
+  bytes += (double)nmax * sizeof(int *);
 
   for (int i = 0; i < comm->nthreads; i++)
     bytes += ipage[i].size();
 
-  bytes += nmax * sizeof(int);
-  bytes += MAXNEIGH*nmax * sizeof(double);
+  bytes += (double)nmax * sizeof(int);
+  bytes += (double)MAXNEIGH*nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 5f08a6a97b..d7814737ea 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -3850,11 +3850,11 @@ void PairComb3::unpack_reverse_comm(int n, int *list, double *buf)
 
 double PairComb3::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += nmax * sizeof(int);
-  bytes += nmax * 8.0 * sizeof(double);
-  bytes += 25000*2*sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)nmax * sizeof(int);
+  bytes += (double)nmax * 8.0 * sizeof(double);
+  bytes += (double)25000*2*sizeof(double);
 
   for (int i = 0; i < comm->nthreads; i++)
     bytes += ipage[i].size();
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 889f0969ef..03098904c8 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -913,9 +913,9 @@ void PairEAM::unpack_reverse_comm(int n, int *list, double *buf)
 
 double PairEAM::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp
index db673611e2..b82a410791 100644
--- a/src/MANYBODY/pair_eim.cpp
+++ b/src/MANYBODY/pair_eim.cpp
@@ -1044,9 +1044,9 @@ void PairEIM::unpack_reverse_comm(int n, int *list, double *buf)
 
 double PairEIM::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 070f23dbb9..a2a8c3d1fa 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -1263,12 +1263,12 @@ void PairLCBOP::spline_init() {
 double PairLCBOP::memory_usage()
 {
   double bytes = 0.0;
-  bytes += maxlocal * sizeof(int);
-  bytes += maxlocal * sizeof(int *);
+  bytes += (double)maxlocal * sizeof(int);
+  bytes += (double)maxlocal * sizeof(int *);
 
   for (int i = 0; i < comm->nthreads; i++)
     bytes += ipage[i].size();
 
-  bytes += 3*maxlocal * sizeof(double);
+  bytes += (double)3*maxlocal * sizeof(double);
   return bytes;
 }
diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp
index 475710a396..76b44d8664 100644
--- a/src/MANYBODY/pair_vashishta_table.cpp
+++ b/src/MANYBODY/pair_vashishta_table.cpp
@@ -289,6 +289,5 @@ void PairVashishtaTable::create_tables()
 
 double PairVashishtaTable::memory_usage()
 {
-  double bytes = 2*nelements*nelements*sizeof(double)*ntable;
-  return bytes;
+  return (double)2*nelements*nelements*sizeof(double)*ntable;
 }
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index e2fb7c3f73..16bb8b1aeb 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -753,7 +753,7 @@ double FixAtomSwap::compute_vector(int n)
 
 double FixAtomSwap::memory_usage()
 {
-  double bytes = atom_swap_nmax * sizeof(int);
+  double bytes = (double)atom_swap_nmax * sizeof(int);
   return bytes;
 }
 
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 5530649fd7..ba19cfaf69 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -849,6 +849,6 @@ double FixBondBreak::memory_usage()
 {
   int nmax = atom->nmax;
   double bytes = 2*nmax * sizeof(tagint);
-  bytes += nmax * sizeof(double);
+  bytes += (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 773e033907..bcf7a7a843 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -1427,9 +1427,9 @@ double FixBondCreate::compute_vector(int n)
 double FixBondCreate::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);
+  double bytes = (double)nmax * sizeof(int);
   bytes = 2*nmax * sizeof(tagint);
-  bytes += nmax * sizeof(double);
+  bytes += (double)nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index eedf609a23..51334d6149 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -727,6 +727,6 @@ double FixBondSwap::compute_vector(int n)
 
 double FixBondSwap::memory_usage()
 {
-  double bytes = nmax * sizeof(int);
+  double bytes = (double)nmax * sizeof(int);
   return bytes;
 }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 79cfd09f96..1e607c9752 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -2334,9 +2334,9 @@ double FixGCMC::energy_full()
   if (modify->n_post_force) modify->post_force(vflag);
   if (modify->n_end_of_step) modify->end_of_step();
 
-  // NOTE: all fixes with THERMO_ENERGY mask set and which
+  // NOTE: all fixes with energy_global_flag set and which
   //   operate at pre_force() or post_force() or end_of_step()
-  //   and which user has enable via fix_modify thermo yes,
+  //   and which user has enabled via fix_modify energy yes,
   //   will contribute to total MC energy via pe->compute_scalar()
 
   update->eflag_global = update->ntimestep;
@@ -2515,7 +2515,7 @@ double FixGCMC::compute_vector(int n)
 
 double FixGCMC::memory_usage()
 {
-  double bytes = gcmc_nmax * sizeof(int);
+  double bytes = (double)gcmc_nmax * sizeof(int);
   return bytes;
 }
 
diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp
index 5129f2d348..4d481e7d68 100644
--- a/src/MC/fix_tfmc.cpp
+++ b/src/MC/fix_tfmc.cpp
@@ -56,6 +56,7 @@ FixTFMC::FixTFMC(LAMMPS *lmp, int narg, char **arg) :
 
   comflag = 0;
   rotflag = 0;
+  xflag = yflag = zflag = 0;
 
   int iarg = 6;
   while (iarg < narg) {
diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index c06573ab1a..45f3ee5823 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -1061,9 +1061,9 @@ double FixWidom::energy_full()
   if (modify->n_pre_force) modify->pre_force(vflag);
   if (modify->n_end_of_step) modify->end_of_step();
 
-  // NOTE: all fixes with THERMO_ENERGY mask set and which
+  // NOTE: all fixes with energy_global_flag set and which
   //   operate at pre_force() or post_force() or end_of_step()
-  //   and which user has enable via fix_modify thermo yes,
+  //   and which user has enabled via fix_modify energy yes,
   //   will contribute to total MC energy via pe->compute_scalar()
 
   update->eflag_global = update->ntimestep;
@@ -1177,7 +1177,7 @@ double FixWidom::compute_vector(int n)
 
 double FixWidom::memory_usage()
 {
-  double bytes = widom_nmax * sizeof(int);
+  double bytes = (double)widom_nmax * sizeof(int);
   return bytes;
 }
 
diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp
index cd0d45cda7..1ef103ec3b 100644
--- a/src/MESSAGE/fix_client_md.cpp
+++ b/src/MESSAGE/fix_client_md.cpp
@@ -42,7 +42,8 @@ FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) :
 {
   if (lmp->clientserver != 1)
     error->all(FLERR,"Fix client/md requires LAMMPS be running as a client");
-  if (atom->map_style == Atom::MAP_NONE) error->all(FLERR,"Fix client/md requires atom map");
+  if (atom->map_style == Atom::MAP_NONE)
+    error->all(FLERR,"Fix client/md requires atom map");
 
   if (sizeof(tagint) != 4)
     error->all(FLERR,"Fix client/md only supports 32-bit atom IDs");
@@ -54,8 +55,8 @@ FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-  virial_flag = 1;
-  thermo_virial = 1;
+  energy_global_flag = virial_global_flag = 1;
+  thermo_energy = thermo_virial = 1;
 
   inv_nprocs = 1.0 / comm->nprocs;
   if (domain->dimension == 2)
@@ -89,7 +90,6 @@ int FixClientMD::setmask()
   int mask = 0;
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -158,10 +158,9 @@ void FixClientMD::min_setup(int vflag)
 
 void FixClientMD::post_force(int vflag)
 {
-  // energy and virial setup
+  // virial setup
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // STEP send every step
   // required fields: COORDS
diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp
index fd81448b2b..1181f554cf 100644
--- a/src/MISC/fix_efield.cpp
+++ b/src/MISC/fix_efield.cpp
@@ -54,33 +54,28 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
-  virial_flag = 1;
+  energy_global_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
 
   qe2f = force->qe2f;
   xstr = ystr = zstr = nullptr;
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    xstr = new char[n];
-    strcpy(xstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    xstr = utils::strdup(arg[3]+2);
   } else {
     ex = qe2f * utils::numeric(FLERR,arg[3],false,lmp);
     xstyle = CONSTANT;
   }
 
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(&arg[4][2]) + 1;
-    ystr = new char[n];
-    strcpy(ystr,&arg[4][2]);
+  if (utils::strmatch(arg[4],"^v_")) {
+    ystr = utils::strdup(arg[4]+2);
   } else {
     ey = qe2f * utils::numeric(FLERR,arg[4],false,lmp);
     ystyle = CONSTANT;
   }
 
-  if (strstr(arg[5],"v_") == arg[5]) {
-    int n = strlen(&arg[5][2]) + 1;
-    zstr = new char[n];
-    strcpy(zstr,&arg[5][2]);
+  if (utils::strmatch(arg[5],"^v_")) {
+    zstr = utils::strdup(arg[5]+2);
   } else {
     ez = qe2f * utils::numeric(FLERR,arg[5],false,lmp);
     zstyle = CONSTANT;
@@ -99,16 +94,12 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix efield does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"energy") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix efield command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        estr = new char[n];
-        strcpy(estr,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        estr = utils::strdup(arg[iarg+1]+2);
       } else error->all(FLERR,"Illegal fix efield command");
       iarg += 2;
     } else error->all(FLERR,"Illegal fix efield command");
@@ -138,7 +129,6 @@ FixEfield::~FixEfield()
 int FixEfield::setmask()
 {
   int mask = 0;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
@@ -257,10 +247,9 @@ void FixEfield::post_force(int vflag)
   imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
-  // energy and virial setup
+  // virial setup
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // reallocate efield array if necessary
 
@@ -319,7 +308,7 @@ void FixEfield::post_force(int vflag)
             v[3] = fx*unwrap[1];
             v[4] = fx*unwrap[2];
             v[5] = fy*unwrap[2];
-            v_tally(i, v);
+            v_tally(i,v);
           }
         }
     }
diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp
index d78dd67bdb..3f6c3da258 100644
--- a/src/MISC/fix_gld.cpp
+++ b/src/MISC/fix_gld.cpp
@@ -487,7 +487,7 @@ void FixGLD::reset_dt()
 
 double FixGLD::memory_usage()
 {
-  double bytes = atom->nmax*3*prony_terms*sizeof(double);
+  double bytes = (double)atom->nmax*3*prony_terms*sizeof(double);
   return bytes;
 }
 
diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp
index b6ab2545ad..186e651504 100644
--- a/src/MISC/fix_orient_bcc.cpp
+++ b/src/MISC/fix_orient_bcc.cpp
@@ -67,7 +67,7 @@ FixOrientBCC::FixOrientBCC(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-
+  energy_global_flag = 1;
   peratom_flag = 1;
   size_peratom_cols = 2;
   peratom_freq = 1;
@@ -202,7 +202,6 @@ int FixOrientBCC::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }
@@ -596,7 +595,7 @@ int FixOrientBCC::compare(const void *pi, const void *pj)
 
 double FixOrientBCC::memory_usage()
 {
-  double bytes = nmax * sizeof(Nbr);
-  bytes += 2*nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(Nbr);
+  bytes += (double)2*nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index f718df07ad..04eae4ac3e 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -65,7 +65,7 @@ FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-
+  energy_global_flag = 1;
   peratom_flag = 1;
   size_peratom_cols = 2;
   peratom_freq = 1;
@@ -200,7 +200,6 @@ int FixOrientFCC::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }
@@ -594,7 +593,7 @@ int FixOrientFCC::compare(const void *pi, const void *pj)
 
 double FixOrientFCC::memory_usage()
 {
-  double bytes = nmax * sizeof(Nbr);
-  bytes += 2*nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(Nbr);
+  bytes += (double)2*nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp
index 700c7f3d4b..4658c0c943 100644
--- a/src/MISC/fix_ttm.cpp
+++ b/src/MISC/fix_ttm.cpp
@@ -558,8 +558,8 @@ void FixTTM::end_of_step()
 double FixTTM::memory_usage()
 {
   double bytes = 0.0;
-  bytes += 5*total_nnodes * sizeof(int);
-  bytes += 14*total_nnodes * sizeof(double);
+  bytes += (double)5*total_nnodes * sizeof(int);
+  bytes += (double)14*total_nnodes * sizeof(double);
   return bytes;
 }
 
diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp
index 0842e421c0..f119a64a49 100644
--- a/src/MLIAP/compute_mliap.cpp
+++ b/src/MLIAP/compute_mliap.cpp
@@ -357,12 +357,12 @@ void ComputeMLIAP::compute_array()
 double ComputeMLIAP::memory_usage()
 {
 
-  double bytes = size_array_rows*size_array_cols *
+  double bytes = (double)size_array_rows*size_array_cols *
     sizeof(double);                                   // mliaparray
-  bytes += size_array_rows*size_array_cols *
+  bytes += (double)size_array_rows*size_array_cols *
     sizeof(double);                                   // mliaparrayall
   int n = atom->ntypes+1;
-  bytes += n*sizeof(int);                             // map
+  bytes += (double)n*sizeof(int);                             // map
 
   bytes += descriptor->memory_usage(); // Descriptor object
   bytes += model->memory_usage();      // Model object
diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp
index c310f0efc7..8eff580dd7 100644
--- a/src/MLIAP/mliap_data.cpp
+++ b/src/MLIAP/mliap_data.cpp
@@ -260,32 +260,32 @@ double MLIAPData::memory_usage()
 {
   double bytes = 0.0;
 
-  bytes += nelements*nparams*sizeof(double);     // egradient
-  bytes += nmax*size_gradforce*sizeof(double);   // gradforce
+  bytes += (double)nelements*nparams*sizeof(double);     // egradient
+  bytes += (double)nmax*size_gradforce*sizeof(double);   // gradforce
 
   if (gradgradflag == 1) {
-    bytes += natomgamma_max*
+    bytes += (double)natomgamma_max*
       gamma_nnz*sizeof(int);                     //gamma_row_index
-    bytes += natomgamma_max*
+    bytes += (double)natomgamma_max*
       gamma_nnz*sizeof(int);                     // gamma_col_index
-    bytes += natomgamma_max*
+    bytes += (double)natomgamma_max*
       gamma_nnz*sizeof(double);                  // gamma
   }
 
-  bytes += natoms*ndescriptors*sizeof(int);      // betas
-  bytes += natoms*ndescriptors*sizeof(int);      // descriptors
-  bytes += natoms*sizeof(double);                // eatoms
+  bytes += (double)natoms*ndescriptors*sizeof(int);      // betas
+  bytes += (double)natoms*ndescriptors*sizeof(int);      // descriptors
+  bytes += (double)natoms*sizeof(double);                // eatoms
 
-  bytes += natomneigh_max*sizeof(int);               // iatoms
-  bytes += natomneigh_max*sizeof(int);               // ielems
-  bytes += natomneigh_max*sizeof(int);               // numneighs
+  bytes += (double)natomneigh_max*sizeof(int);               // iatoms
+  bytes += (double)natomneigh_max*sizeof(int);               // ielems
+  bytes += (double)natomneigh_max*sizeof(int);               // numneighs
 
-  bytes += nneigh_max*sizeof(int);                   // jatoms
-  bytes += nneigh_max*sizeof(int);                   // jelems
-  bytes += nneigh_max*3*sizeof(double);              // rij"
+  bytes += (double)nneigh_max*sizeof(int);                   // jatoms
+  bytes += (double)nneigh_max*sizeof(int);                   // jelems
+  bytes += (double)nneigh_max*3*sizeof(double);              // rij"
 
   if (gradgradflag == 0)
-    bytes += nneigh_max*ndescriptors*3*sizeof(double);// graddesc
+    bytes += (double)nneigh_max*ndescriptors*3*sizeof(double);// graddesc
 
   return bytes;
 }
diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp
index 275eadd74e..21de044f40 100644
--- a/src/MLIAP/mliap_descriptor_snap.cpp
+++ b/src/MLIAP/mliap_descriptor_snap.cpp
@@ -515,10 +515,10 @@ double MLIAPDescriptorSNAP::memory_usage()
 {
   double bytes = 0;
 
-  bytes += nelements*sizeof(double);            // radelem
-  bytes += nelements*sizeof(double);            // welem
-  bytes += nelements*nelements*sizeof(int);     // cutsq
-  bytes += snaptr->memory_usage();              // SNA object
+  bytes += (double)nelements*sizeof(double);            // radelem
+  bytes += (double)nelements*sizeof(double);            // welem
+  bytes += (double)nelements*nelements*sizeof(int);     // cutsq
+  bytes += snaptr->memory_usage();                      // SNA object
 
   return bytes;
 }
diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp
index aa198e6085..f993aeb725 100644
--- a/src/MLIAP/mliap_model.cpp
+++ b/src/MLIAP/mliap_model.cpp
@@ -20,6 +20,7 @@
 #include "comm.h"
 #include "error.h"
 #include "memory.h"
+#include "tokenizer.h"
 
 #include <cstring>
 
@@ -30,7 +31,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-MLIAPModel::MLIAPModel(LAMMPS* lmp, char* coefffilename) : Pointers(lmp)
+MLIAPModel::MLIAPModel(LAMMPS *lmp, char *) : Pointers(lmp)
 {
   nparams = 0;
   nelements = 0;
@@ -44,7 +45,6 @@ MLIAPModel::~MLIAPModel()
 {
 }
 
-
 /* ----------------------------------------------------------------------
    placeholder
 ------------------------------------------------------------------------- */
@@ -74,7 +74,7 @@ void MLIAPModel::set_ndescriptors(int ndescriptors_in)
 /* ---------------------------------------------------------------------- */
 
 
-MLIAPModelSimple::MLIAPModelSimple(LAMMPS* lmp, char* coefffilename) : MLIAPModel(lmp, coefffilename)
+MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPModel(lmp, coefffilename)
 {
   coeffelem = nullptr;
   if (coefffilename) read_coeffs(coefffilename);
@@ -87,6 +87,7 @@ MLIAPModelSimple::~MLIAPModelSimple()
   memory->destroy(coeffelem);
 }
 
+/* ---------------------------------------------------------------------- */
 
 void MLIAPModelSimple::read_coeffs(char *coefffilename)
 {
@@ -130,14 +131,14 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename)
   // words = ptrs to all words in line
   // strip single and double quotes from words
 
-  char* words[MAXWORD];
-  int iword = 0;
-  words[iword] = strtok(line,"' \t\n\r\f");
-  iword = 1;
-  words[iword] = strtok(nullptr,"' \t\n\r\f");
-
-  nelements = atoi(words[0]);
-  nparams = atoi(words[1]);
+  try {
+    ValueTokenizer coeffs(line);
+    nelements = coeffs.next_int();
+    nparams = coeffs.next_int();
+  } catch (TokenizerException &e) {
+    error->all(FLERR,fmt::format("Incorrect format in MLIAPModel coefficient "
+                                 "file: {}",e.what()));
+  }
 
   // set up coeff lists
 
@@ -157,19 +158,19 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename)
 
       MPI_Bcast(&eof,1,MPI_INT,0,world);
       if (eof)
-        error->all(FLERR,"Incorrect format in  coefficient file");
+        error->all(FLERR,"Incorrect format in MLIAPModel coefficient file");
       MPI_Bcast(&n,1,MPI_INT,0,world);
       MPI_Bcast(line,n,MPI_CHAR,0,world);
 
-      nwords = utils::trim_and_count_words(line);
-      if (nwords != 1)
-        error->all(FLERR,"Incorrect format in  coefficient file");
-
-      iword = 0;
-      words[iword] = strtok(line,"' \t\n\r\f");
-
-      coeffelem[ielem][icoeff] = atof(words[0]);
-
+      try {
+        ValueTokenizer coeffs(utils::trim_comment(line));
+        if (coeffs.count() != 1)
+          throw TokenizerException("Wrong number of items","");
+        coeffelem[ielem][icoeff] = coeffs.next_double();
+      } catch (TokenizerException &e) {
+        error->all(FLERR,fmt::format("Incorrect format in MLIAPModel "
+                                     "coefficient file: {}",e.what()));
+      }
     }
   }
 
@@ -184,7 +185,7 @@ double MLIAPModelSimple::memory_usage()
 {
   double bytes = 0;
 
-  bytes += nelements*nparams*sizeof(double);  // coeffelem
+  bytes += (double)nelements*nparams*sizeof(double);  // coeffelem
   return bytes;
 }
 
diff --git a/src/MLIAP/mliap_model_python.cpp b/src/MLIAP/mliap_model_python.cpp
index 823cee711f..4dda7df357 100644
--- a/src/MLIAP/mliap_model_python.cpp
+++ b/src/MLIAP/mliap_model_python.cpp
@@ -87,7 +87,7 @@ int MLIAPModelPython::get_nparams()
   return nparams;
 }
 
-void MLIAPModelPython::read_coeffs(char * fname)
+void MLIAPModelPython::read_coeffs(char *fname)
 {
   PyGILState_STATE gstate = PyGILState_Ensure();
 
@@ -134,7 +134,7 @@ void MLIAPModelPython::connect_param_counts()
    for each atom beta_i = dE(B_i)/dB_i
    ---------------------------------------------------------------------- */
 
-void MLIAPModelPython::compute_gradients(MLIAPData* data)
+void MLIAPModelPython::compute_gradients(MLIAPData *data)
 {
   if (not model_loaded) {
     error->all(FLERR,"Model not loaded.");
@@ -167,7 +167,7 @@ void MLIAPModelPython::compute_gradients(MLIAPData* data)
    egradient is derivative of energy w.r.t. parameters
    ---------------------------------------------------------------------- */
 
-void MLIAPModelPython::compute_gradgrads(class MLIAPData* data)
+void MLIAPModelPython::compute_gradgrads(class MLIAPData *)
 {
   error->all(FLERR,"compute_gradgrads not implemented");
 }
@@ -177,7 +177,7 @@ void MLIAPModelPython::compute_gradgrads(class MLIAPData* data)
    egradient is derivative of energy w.r.t. parameters
    ---------------------------------------------------------------------- */
 
-void MLIAPModelPython::compute_force_gradients(class MLIAPData* data)
+void MLIAPModelPython::compute_force_gradients(class MLIAPData *)
 {
   error->all(FLERR,"compute_force_gradients not implemented");
 }
@@ -186,7 +186,7 @@ void MLIAPModelPython::compute_force_gradients(class MLIAPData* data)
    count the number of non-zero entries in gamma matrix
    ---------------------------------------------------------------------- */
 
-int MLIAPModelPython::get_gamma_nnz(class MLIAPData* data)
+int MLIAPModelPython::get_gamma_nnz(class MLIAPData *)
 {
   // todo: get_gamma_nnz
   return 0;
diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp
index 0c6f3903f6..ef8a4c974e 100644
--- a/src/MLIAP/pair_mliap.cpp
+++ b/src/MLIAP/pair_mliap.cpp
@@ -336,9 +336,9 @@ double PairMLIAP::memory_usage()
   double bytes = Pair::memory_usage();
 
   int n = atom->ntypes+1;
-  bytes += n*n*sizeof(int);            // setflag
-  bytes += n*n*sizeof(int);            // cutsq
-  bytes += n*sizeof(int);              // map
+  bytes += (double)n*n*sizeof(int);            // setflag
+  bytes += (double)n*n*sizeof(int);            // cutsq
+  bytes += (double)n*sizeof(int);              // map
   bytes += descriptor->memory_usage(); // Descriptor object
   bytes += model->memory_usage();      // Model object
   bytes += data->memory_usage();       // Data object
diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp
index 5e12bfb03b..6c50547d97 100644
--- a/src/MOLECULE/dihedral_helix.cpp
+++ b/src/MOLECULE/dihedral_helix.cpp
@@ -18,16 +18,16 @@
 
 #include "dihedral_helix.h"
 
-#include <cmath>
 #include "atom.h"
-#include "neighbor.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "update.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "update.h"
 
+#include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -161,8 +161,8 @@ void DihedralHelix::compute(int eflag, int vflag)
     // error check
 
     if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
-      int me;
-      MPI_Comm_rank(world,&me);
+      int me = comm->me;
+
       if (screen) {
         char str[128];
         sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index d8aee3e181..6da259f6ca 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -70,10 +70,10 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) :
 
   restart_global = 1;
   restart_peratom = 1;
-  peatom_flag = 1;
-  virial_flag = 1;
+  energy_global_flag = energy_peratom_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
+  thermo_energy = thermo_virial = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
-  thermo_virial = 1;
   peratom_freq = 1;
   scalar_flag = 1;
   global_freq = 1;
@@ -154,7 +154,6 @@ int FixCMAP::setmask()
   mask |= PRE_NEIGHBOR;
   mask |= PRE_REVERSE;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
@@ -1440,9 +1439,9 @@ int FixCMAP::unpack_exchange(int nlocal, double *buf)
 double FixCMAP::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);        // num_crossterm
-  bytes += nmax*CMAPMAX * sizeof(int);      // crossterm_type
-  bytes += 5*nmax*CMAPMAX * sizeof(int);    // crossterm_atom 12345
-  bytes += maxcrossterm*6 * sizeof(int);    // crosstermlist
+  double bytes = (double)nmax * sizeof(int);        // num_crossterm
+  bytes += (double)nmax*CMAPMAX * sizeof(int);      // crossterm_type
+  bytes += (double)5*nmax*CMAPMAX * sizeof(int);    // crossterm_atom 12345
+  bytes += (double)maxcrossterm*6 * sizeof(int);    // crosstermlist
   return bytes;
 }
diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
index 1ef51cbcc8..2bca4857a1 100644
--- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
@@ -748,8 +748,8 @@ void *PairLJCutTIP4PCut::extract(const char *str, int &dim)
 
 double PairLJCutTIP4PCut::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp
index 3f30122a65..f208c17efd 100644
--- a/src/MOLECULE/pair_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_tip4p_cut.cpp
@@ -550,8 +550,8 @@ void PairTIP4PCut::compute_newsite(double *xO,  double *xH1,
 
 double PairTIP4PCut::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/Makefile b/src/Makefile
index 7a5e1aa728..679cbe7b97 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -272,11 +272,13 @@ mpi-stubs:
 	@cd STUBS; $(MAKE) clean; $(MAKE)
 
 # install LAMMPS shared lib and Python wrapper for Python usage
-# include python package settings to
-#   automatically adapt name of python interpreter
+# include python package settings to automatically adapt name of
+# the python interpreter. must purge build folder to not install
+# unwanted outdated files.
 
 sinclude ../lib/python/Makefile.lammps
 install-python:
+	@rm -rf ../python/build
 	@$(PYTHON) ../python/install.py -v ../src/version.h \
 		-p ../python/lammps -l ../src/liblammps.so
 
diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp
index c7d3541e67..67923515c9 100644
--- a/src/OPT/pair_eam_opt.cpp
+++ b/src/OPT/pair_eam_opt.cpp
@@ -112,7 +112,7 @@ void PairEAMOpt::eval()
   int ntypes2 = ntypes*ntypes;
 
   fast_alpha_t* _noalias fast_alpha =
-    (fast_alpha_t*) malloc(ntypes2*(nr+1)*sizeof(fast_alpha_t));
+    (fast_alpha_t*) malloc((size_t)ntypes2*(nr+1)*sizeof(fast_alpha_t));
   for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
     fast_alpha_t* _noalias tab = &fast_alpha[i*ntypes*nr+j*nr];
     if (type2rhor[i+1][j+1] >= 0) {
@@ -135,7 +135,7 @@ void PairEAMOpt::eval()
   fast_alpha_t* _noalias tabeight = fast_alpha;
 
   fast_gamma_t* _noalias fast_gamma =
-    (fast_gamma_t*) malloc(ntypes2*(nr+1)*sizeof(fast_gamma_t));
+    (fast_gamma_t*) malloc((size_t)ntypes2*(nr+1)*sizeof(fast_gamma_t));
   for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
     fast_gamma_t* _noalias tab = &fast_gamma[i*ntypes*nr+j*nr];
     if (type2rhor[i+1][j+1] >= 0) {
diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp
index 6b5d2556e8..17b0374e0a 100644
--- a/src/PERI/compute_damage_atom.cpp
+++ b/src/PERI/compute_damage_atom.cpp
@@ -120,6 +120,6 @@ void ComputeDamageAtom::compute_peratom()
 
 double ComputeDamageAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp
index 53c3bcef30..9ea03acd04 100644
--- a/src/PERI/compute_dilatation_atom.cpp
+++ b/src/PERI/compute_dilatation_atom.cpp
@@ -117,6 +117,6 @@ void ComputeDilatationAtom::compute_peratom()
 
 double ComputeDilatationAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp
index cac746c089..829f10e327 100644
--- a/src/PERI/compute_plasticity_atom.cpp
+++ b/src/PERI/compute_plasticity_atom.cpp
@@ -103,6 +103,6 @@ void ComputePlasticityAtom::compute_peratom()
 
 double ComputePlasticityAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index dd3cd12831..99210bde5b 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -399,18 +399,18 @@ double FixPeriNeigh::memory_usage()
 {
   int nmax = atom->nmax;
   int bytes = nmax * sizeof(int);
-  bytes += nmax*maxpartner * sizeof(tagint);
-  bytes += nmax*maxpartner * sizeof(double);
+  bytes += (double)nmax*maxpartner * sizeof(tagint);
+  bytes += (double)nmax*maxpartner * sizeof(double);
   if (isVES) {
-    bytes += nmax*maxpartner * sizeof(double);
-    bytes += nmax*maxpartner * sizeof(double);
+    bytes += (double)nmax*maxpartner * sizeof(double);
+    bytes += (double)nmax*maxpartner * sizeof(double);
   }
   if (isEPS) {
-    bytes += nmax*maxpartner * sizeof(double);
-    bytes += nmax * sizeof(double);
+    bytes += (double)nmax*maxpartner * sizeof(double);
+    bytes += (double)nmax * sizeof(double);
   }
-  bytes += nmax * sizeof(double);
-  bytes += nmax * sizeof(double);
+  bytes += (double)nmax * sizeof(double);
+  bytes += (double)nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp
index 1173648400..aeb977c999 100644
--- a/src/PERI/pair_peri_pmb.cpp
+++ b/src/PERI/pair_peri_pmb.cpp
@@ -493,6 +493,6 @@ double PairPeriPMB::single(int i, int j, int itype, int jtype, double rsq,
 
 double PairPeriPMB::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index a220216fdd..bb74e90850 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -73,7 +73,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
 
   time_integrate = 1;
   rigid_flag = 1;
-  virial_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
   thermo_virial = 1;
   dof_flag = 1;
@@ -684,8 +684,7 @@ void FixPOEMS::setup(int vflag)
 
   // virial setup before call to set_v
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // set velocities from angmom & omega
 
@@ -732,8 +731,7 @@ void FixPOEMS::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // set coords and velocities of atoms in rigid bodies
 
@@ -1525,9 +1523,9 @@ void FixPOEMS::copy_arrays(int i, int j, int /* delflag */)
 double FixPOEMS::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);
-  bytes += nmax*MAXBODY * sizeof(int);
-  bytes += nmax*3 * sizeof(double);
+  double bytes = (double)nmax * sizeof(int);
+  bytes += (double)nmax*MAXBODY * sizeof(int);
+  bytes += (double)nmax*3 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp
index 6fbd43cbd9..23c4197dca 100644
--- a/src/PYTHON/fix_python_invoke.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -17,6 +17,7 @@
 
 #include "fix_python_invoke.h"
 
+#include "comm.h"
 #include "error.h"
 #include "lmppython.h"
 #include "python_compat.h"
@@ -52,14 +53,14 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) :
   // get Python function
   PyGILState_STATE gstate = PyGILState_Ensure();
 
-  PyObject * pyMain = PyImport_AddModule("__main__");
+  PyObject *pyMain = PyImport_AddModule("__main__");
 
   if (!pyMain) {
     PyGILState_Release(gstate);
     error->all(FLERR,"Could not initialize embedded Python");
   }
 
-  char * fname = arg[5];
+  char *fname = arg[5];
   pFunc = PyObject_GetAttrString(pyMain, fname);
 
   if (!pFunc) {
@@ -83,13 +84,16 @@ void FixPythonInvoke::end_of_step()
 {
   PyGILState_STATE gstate = PyGILState_Ensure();
 
-  PyObject * ptr = PY_VOID_POINTER(lmp);
-  PyObject * arglist = Py_BuildValue("(O)", ptr);
+  PyObject *ptr = PY_VOID_POINTER(lmp);
+  PyObject *arglist = Py_BuildValue("(O)", ptr);
 
-  PyObject * result = PyEval_CallObject((PyObject*)pFunc, arglist);
+  PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist);
   Py_DECREF(arglist);
+  if (!result && (comm->me == 0)) PyErr_Print();
 
   PyGILState_Release(gstate);
+  if (!result)
+    error->all(FLERR,"Fix python/invoke end_of_step() method failed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -100,11 +104,14 @@ void FixPythonInvoke::post_force(int vflag)
 
   PyGILState_STATE gstate = PyGILState_Ensure();
 
-  PyObject * ptr = PY_VOID_POINTER(lmp);
-  PyObject * arglist = Py_BuildValue("(Oi)", ptr, vflag);
+  PyObject *ptr = PY_VOID_POINTER(lmp);
+  PyObject *arglist = Py_BuildValue("(Oi)", ptr, vflag);
 
-  PyObject * result = PyEval_CallObject((PyObject*)pFunc, arglist);
+  PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist);
   Py_DECREF(arglist);
+  if (!result && (comm->me == 0)) PyErr_Print();
 
   PyGILState_Release(gstate);
+  if (!result)
+    error->all(FLERR,"Fix python/invoke post_force() method failed");
 }
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
index 18047b794e..5425b78193 100644
--- a/src/PYTHON/fix_python_move.cpp
+++ b/src/PYTHON/fix_python_move.cpp
@@ -17,6 +17,7 @@
 
 #include "fix_python_move.h"
 
+#include "comm.h"
 #include "error.h"
 #include "lmppython.h"
 #include "python_compat.h"
@@ -42,13 +43,13 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
   PyGILState_STATE gstate = PyGILState_Ensure();
 
   // add current directory to PYTHONPATH
-  PyObject * py_path = PySys_GetObject((char *)"path");
+  PyObject *py_path = PySys_GetObject((char *)"path");
   PyList_Append(py_path, PY_STRING_FROM_STRING("."));
 
 
   // create integrator instance
-  char * full_cls_name = arg[3];
-  char * lastpos = strrchr(full_cls_name, '.');
+  char *full_cls_name = arg[3];
+  char *lastpos = strrchr(full_cls_name, '.');
 
   if (lastpos == nullptr) {
     error->all(FLERR,"Fix python/integrate requires fully qualified class name");
@@ -57,14 +58,14 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
   size_t module_name_length = strlen(full_cls_name) - strlen(lastpos);
   size_t cls_name_length = strlen(lastpos)-1;
 
-  char * module_name = new char[module_name_length+1];
-  char * cls_name = new char[cls_name_length+1];
+  char *module_name = new char[module_name_length+1];
+  char *cls_name = new char[cls_name_length+1];
   strncpy(module_name, full_cls_name, module_name_length);
   module_name[module_name_length] = 0;
 
   strcpy(cls_name, lastpos+1);
 
-  PyObject * pModule = PyImport_ImportModule(module_name);
+  PyObject *pModule = PyImport_ImportModule(module_name);
   if (!pModule) {
     PyErr_Print();
     PyErr_Clear();
@@ -86,9 +87,9 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
   delete [] module_name;
   delete [] cls_name;
 
-  PyObject * ptr = PY_VOID_POINTER(lmp);
-  PyObject * arglist = Py_BuildValue("(O)", ptr);
-  PyObject * py_move_obj = PyObject_CallObject(py_move_type, arglist);
+  PyObject *ptr = PY_VOID_POINTER(lmp);
+  PyObject *arglist = Py_BuildValue("(O)", ptr);
+  PyObject *py_move_obj = PyObject_CallObject(py_move_type, arglist);
   Py_DECREF(arglist);
 
   if (!py_move_obj) {
@@ -136,10 +137,12 @@ void FixPythonMove::init()
     PyErr_Print();
     PyErr_Clear();
     PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'init' method'");
+    error->all(FLERR,"Could not find 'init()' method'");
   }
-  PyObject * result = PyEval_CallObject(py_init, nullptr);
+  PyObject *result = PyEval_CallObject(py_init, nullptr);
+  if (!result && (comm->me == 0)) PyErr_Print();
   PyGILState_Release(gstate);
+  if (!result) error->all(FLERR,"Fix python/move init() method failed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -155,10 +158,13 @@ void FixPythonMove::initial_integrate(int vflag)
     PyGILState_Release(gstate);
     error->all(FLERR,"Could not find 'initial_integrate' method'");
   }
-  PyObject * arglist = Py_BuildValue("(i)", vflag);
-  PyObject * result = PyEval_CallObject(py_initial_integrate, arglist);
+  PyObject *arglist = Py_BuildValue("(i)", vflag);
+  PyObject *result = PyEval_CallObject(py_initial_integrate, arglist);
   Py_DECREF(arglist);
+  if (!result && (comm->me == 0)) PyErr_Print();
   PyGILState_Release(gstate);
+  if (!result) error->all(FLERR,"Fix python/move initial_integrate() "
+                          "method failed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -174,8 +180,11 @@ void FixPythonMove::final_integrate()
     PyGILState_Release(gstate);
     error->all(FLERR,"Could not find 'final_integrate' method'");
   }
-  PyObject * result = PyEval_CallObject(py_final_integrate, nullptr);
+  PyObject *result = PyEval_CallObject(py_final_integrate, nullptr);
+  if (!result && (comm->me == 0)) PyErr_Print();
   PyGILState_Release(gstate);
+  if (!result) error->all(FLERR,"Fix python/move final_integrate() method "
+                          "failed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -191,10 +200,13 @@ void FixPythonMove::initial_integrate_respa(int vflag, int ilevel, int iloop)
     PyGILState_Release(gstate);
     error->all(FLERR,"Could not find 'initial_integrate_respa' method'");
   }
-  PyObject * arglist = Py_BuildValue("(iii)", vflag, ilevel, iloop);
-  PyObject * result = PyEval_CallObject(py_initial_integrate_respa, arglist);
+  PyObject *arglist = Py_BuildValue("(iii)", vflag, ilevel, iloop);
+  PyObject *result = PyEval_CallObject(py_initial_integrate_respa, arglist);
   Py_DECREF(arglist);
+  if (!result && (comm->me == 0)) PyErr_Print();
   PyGILState_Release(gstate);
+  if (!result) error->all(FLERR,"Fix python/move initial_integrate_respa() "
+                          "method failed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -210,10 +222,13 @@ void FixPythonMove::final_integrate_respa(int ilevel, int iloop)
     PyGILState_Release(gstate);
     error->all(FLERR,"Could not find 'final_integrate_respa' method'");
   }
-  PyObject * arglist = Py_BuildValue("(ii)", ilevel, iloop);
-  PyObject * result = PyEval_CallObject(py_final_integrate_respa, arglist);
+  PyObject *arglist = Py_BuildValue("(ii)", ilevel, iloop);
+  PyObject *result = PyEval_CallObject(py_final_integrate_respa, arglist);
   Py_DECREF(arglist);
+  if (!result && (comm->me == 0)) PyErr_Print();
   PyGILState_Release(gstate);
+  if (!result) error->all(FLERR,"Fix python/move final_integrate_respa() "
+                          "method failed");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -229,6 +244,8 @@ void FixPythonMove::reset_dt()
     PyGILState_Release(gstate);
     error->all(FLERR,"Could not find 'reset_dt' method'");
   }
-  PyObject * result = PyEval_CallObject(py_reset_dt, nullptr);
+  PyObject *result = PyEval_CallObject(py_reset_dt, nullptr);
+  if (!result && (comm->me == 0)) PyErr_Print();
   PyGILState_Release(gstate);
+  if (!result) error->all(FLERR,"Fix python/move reset_dt() method failed");
 }
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index 260454d150..d1f602a1ea 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -184,9 +184,7 @@ void PythonImpl::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
-      int n = strlen(arg[iarg+1]) + 1;
-      format = new char[n];
-      strcpy(format,arg[iarg+1]);
+      format = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"length") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
@@ -196,9 +194,7 @@ void PythonImpl::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"file") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
       delete[] pyfile;
-      int n = strlen(arg[iarg+1]) + 1;
-      pyfile = new char[n];
-      strcpy(pyfile,arg[iarg+1]);
+      pyfile = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"here") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
@@ -424,9 +420,7 @@ int PythonImpl::create_entry(char *name)
     nfunc++;
     pfuncs = (PyFunc *)
       memory->srealloc(pfuncs,nfunc*sizeof(struct PyFunc),"python:pfuncs");
-    int n = strlen(name) + 1;
-    pfuncs[ifunc].name = new char[n];
-    strcpy(pfuncs[ifunc].name,name);
+    pfuncs[ifunc].name = utils::strdup(name);
   } else deallocate(ifunc);
 
   pfuncs[ifunc].ninput = ninput;
@@ -450,38 +444,30 @@ int PythonImpl::create_entry(char *name)
     char type = format[i];
     if (type == 'i') {
       pfuncs[ifunc].itype[i] = INT;
-      if (strstr(istr[i],"v_") == istr[i]) {
+      if (utils::strmatch(istr[i],"^v_")) {
         pfuncs[ifunc].ivarflag[i] = 1;
-        int n = strlen(&istr[i][2]) + 1;
-        pfuncs[ifunc].svalue[i] = new char[n];
-        strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
+        pfuncs[ifunc].svalue[i] = utils::strdup(istr[i]+2);
       } else {
         pfuncs[ifunc].ivarflag[i] = 0;
         pfuncs[ifunc].ivalue[i] = utils::inumeric(FLERR,istr[i],false,lmp);
       }
     } else if (type == 'f') {
       pfuncs[ifunc].itype[i] = DOUBLE;
-      if (strstr(istr[i],"v_") == istr[i]) {
+      if (utils::strmatch(istr[i],"^v_")) {
         pfuncs[ifunc].ivarflag[i] = 1;
-        int n = strlen(&istr[i][2]) + 1;
-        pfuncs[ifunc].svalue[i] = new char[n];
-        strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
+        pfuncs[ifunc].svalue[i] = utils::strdup(istr[i]+2);
       } else {
         pfuncs[ifunc].ivarflag[i] = 0;
         pfuncs[ifunc].dvalue[i] = utils::numeric(FLERR,istr[i],false,lmp);
       }
     } else if (type == 's') {
       pfuncs[ifunc].itype[i] = STRING;
-      if (strstr(istr[i],"v_") == istr[i]) {
+      if (utils::strmatch(istr[i],"^v_")) {
         pfuncs[ifunc].ivarflag[i] = 1;
-        int n = strlen(&istr[i][2]) + 1;
-        pfuncs[ifunc].svalue[i] = new char[n];
-        strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
+        pfuncs[ifunc].svalue[i] = utils::strdup(istr[i]+2);
       } else {
         pfuncs[ifunc].ivarflag[i] = 0;
-        int n = strlen(istr[i]) + 1;
-        pfuncs[ifunc].svalue[i] = new char[n];
-        strcpy(pfuncs[ifunc].svalue[i],istr[i]);
+        pfuncs[ifunc].svalue[i] = utils::strdup(istr[i]);
       }
     } else if (type == 'p') {
       pfuncs[ifunc].ivarflag[i] = 0;
@@ -513,9 +499,7 @@ int PythonImpl::create_entry(char *name)
   }
 
   if (strstr(ostr,"v_") != ostr) error->all(FLERR,"Invalid python command");
-  int n = strlen(&ostr[2]) + 1;
-  pfuncs[ifunc].ovarname = new char[n];
-  strcpy(pfuncs[ifunc].ovarname,&ostr[2]);
+  pfuncs[ifunc].ovarname = utils::strdup(ostr+2);
 
   return ifunc;
 }
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 733d566b7d..a63e008b36 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -524,11 +524,11 @@ double FixQEq::memory_usage()
 {
   double bytes;
 
-  bytes = atom->nmax*nprev*2 * sizeof(double); // s_hist & t_hist
-  bytes += atom->nmax*11 * sizeof(double); // storage
-  bytes += n_cap*2 * sizeof(int); // matrix...
-  bytes += m_cap * sizeof(int);
-  bytes += m_cap * sizeof(double);
+  bytes = (double)atom->nmax*nprev*2 * sizeof(double); // s_hist & t_hist
+  bytes += (double)atom->nmax*11 * sizeof(double); // storage
+  bytes += (double)n_cap*2 * sizeof(int); // matrix...
+  bytes += (double)m_cap * sizeof(int);
+  bytes += (double)m_cap * sizeof(double);
 
   return bytes;
 }
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index b1592b973c..958c2d3c22 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -28,7 +28,6 @@
 
 using namespace LAMMPS_NS;
 
-#define INVOKED_SCALAR 1
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp
index a1158b0e85..8862030b7e 100644
--- a/src/REPLICA/fix_event.cpp
+++ b/src/REPLICA/fix_event.cpp
@@ -208,7 +208,7 @@ void FixEvent::restore_state_dephase()
 double FixEvent::memory_usage()
 {
   double bytes = 12*atom->nmax * sizeof(double);
-  bytes += atom->nmax*sizeof(int);
+  bytes += (double)atom->nmax*sizeof(int);
   return bytes;
 }
 
diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp
index d29aa36e31..ebd07ae55f 100644
--- a/src/REPLICA/fix_hyper_global.cpp
+++ b/src/REPLICA/fix_hyper_global.cpp
@@ -50,6 +50,7 @@ FixHyperGlobal::FixHyperGlobal(LAMMPS *lmp, int narg, char **arg) :
 
   hyperflag = 1;
   scalar_flag = 1;
+  energy_global_flag = 1;
   vector_flag = 1;
   size_vector = 12;
   global_freq = 1;
@@ -104,7 +105,6 @@ int FixHyperGlobal::setmask()
   int mask = 0;
   mask |= PRE_NEIGHBOR;
   mask |= PRE_REVERSE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -559,6 +559,6 @@ double FixHyperGlobal::query(int i)
 
 double FixHyperGlobal::memory_usage()
 {
-  double bytes = maxbond * sizeof(OneBond);    // blist
+  double bytes = (double)maxbond * sizeof(OneBond);    // blist
   return bytes;
 }
diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp
index 4a18a47176..e4cc61f77f 100644
--- a/src/REPLICA/fix_hyper_local.cpp
+++ b/src/REPLICA/fix_hyper_local.cpp
@@ -31,7 +31,6 @@
 #include "memory.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -63,6 +62,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
 
   hyperflag = 2;
   scalar_flag = 1;
+  energy_global_flag = 1;
   vector_flag = 1;
   size_vector = 26;
   //size_vector = 28;   // can add 2 for debugging
@@ -237,7 +237,6 @@ int FixHyperLocal::setmask()
   mask |= PRE_NEIGHBOR;
   mask |= PRE_REVERSE;
   mask |= MIN_PRE_NEIGHBOR;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -1731,17 +1730,17 @@ double FixHyperLocal::query(int i)
 
 double FixHyperLocal::memory_usage()
 {
-  double bytes = maxbond * sizeof(OneBond);       // blist
+  double bytes = (double)maxbond * sizeof(OneBond);       // blist
   bytes = maxbond * sizeof(double);               // per-bond bias coeffs
-  bytes += 3*maxlocal * sizeof(int);              // numbond,maxhalf,eligible
-  bytes += maxlocal * sizeof(double);             // maxhalfstrain
-  bytes += maxall * sizeof(int);                  // old2now
-  bytes += maxall * sizeof(tagint);               // tagold
-  bytes += 3*maxall * sizeof(double);             // xold
-  bytes += 2*maxall * sizeof(double);             // maxstrain,maxstrain_domain
-  if (checkbias) bytes += maxall * sizeof(tagint);  // biasflag
-  bytes += maxcoeff * sizeof(int);                // numcoeff
-  bytes += maxcoeff * sizeof(HyperOneCoeff *);         // clist
-  bytes += maxlocal*maxbondperatom * sizeof(HyperOneCoeff);  // cpage estimate
+  bytes += (double)3*maxlocal * sizeof(int);              // numbond,maxhalf,eligible
+  bytes += (double)maxlocal * sizeof(double);             // maxhalfstrain
+  bytes += (double)maxall * sizeof(int);                  // old2now
+  bytes += (double)maxall * sizeof(tagint);               // tagold
+  bytes += (double)3*maxall * sizeof(double);             // xold
+  bytes += (double)2*maxall * sizeof(double);             // maxstrain,maxstrain_domain
+  if (checkbias) bytes += (double)maxall * sizeof(tagint);  // biasflag
+  bytes += (double)maxcoeff * sizeof(int);                // numcoeff
+  bytes += (double)maxcoeff * sizeof(HyperOneCoeff *);         // clist
+  bytes += (double)maxlocal*maxbondperatom * sizeof(HyperOneCoeff);  // cpage estimate
   return bytes;
 }
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index bd9525ea10..de45116194 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -310,7 +310,7 @@ void PRD::command(int narg, char **arg)
       dynamics(t_event,time_dynamics);
       fix_event->store_state_quench();
       quench();
-      clock = clock + t_event*universe->nworlds;
+      clock += (bigint)t_event*universe->nworlds;
       ireplica = check_event();
       if (ireplica >= 0) break;
       fix_event->restore_state_quench();
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index 384a8fd8dd..506d074eca 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -582,6 +582,6 @@ void VerletSplit::k2r_comm()
 
 double VerletSplit::memory_usage()
 {
-  double bytes = maxatom*3 * sizeof(double);
+  double bytes = (double)maxatom*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 823970d594..0a40062055 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -315,6 +315,6 @@ void ComputeRigidLocal::reallocate(int n)
 
 double ComputeRigidLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index a3346b3d1c..7229dc8b02 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -309,7 +309,6 @@ double FixEHEX::compute_scalar()
   return scale;
 }
 
-
 /* ----------------------------------------------------------------------
    memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */
@@ -317,7 +316,7 @@ double FixEHEX::compute_scalar()
 double FixEHEX::memory_usage()
 {
   double bytes = 0.0;
-  bytes += atom->nmax * sizeof(double);
+  bytes += (double)atom->nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index 2d2c11974c..aef3cb3964 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -79,7 +79,6 @@ FixRattle::~FixRattle()
 {
   memory->destroy(vp);
 
-
   if (RATTLE_DEBUG) {
 
     // communicate maximum distance error
@@ -629,7 +628,7 @@ double FixRattle::memory_usage()
 {
   int nmax = atom->nmax;
   double bytes = FixShake::memory_usage();
-  bytes += nmax*3 * sizeof(double);
+  bytes += (double)nmax*3 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 9ce28438d3..c211e0e4ca 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -37,8 +37,6 @@
 #include "error.h"
 #include "rigid_const.h"
 
-
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -64,7 +62,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 0;
   time_integrate = 1;
   rigid_flag = 1;
-  virial_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
@@ -129,7 +127,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
       // determine whether atom-style variable or atom property is used
 
-      if (strstr(arg[4],"i_") == arg[4]) {
+      if (utils::strmatch(arg[4],"^i_")) {
         int is_double=0;
         int custom_index = atom->find_custom(arg[4]+2,is_double);
         if (custom_index == -1)
@@ -151,7 +149,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
           else
             molecule[i] = 0;
 
-      } else if (strstr(arg[4],"v_") == arg[4]) {
+      } else if (utils::strmatch(arg[4],"^v_")) {
         int ivariable = input->variable->find(arg[4]+2);
         if (ivariable < 0)
           error->all(FLERR,"Variable name for fix rigid custom does not exist");
@@ -502,9 +500,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
       else {
         allremap = 0;
         delete [] id_dilate;
-        int n = strlen(arg[iarg+1]) + 1;
-        id_dilate = new char[n];
-        strcpy(id_dilate,arg[iarg+1]);
+        id_dilate = utils::strdup(arg[iarg+1]);
         int idilate = group->find(id_dilate);
         if (idilate == -1)
           error->all(FLERR,
@@ -531,9 +527,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"infile") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
       delete [] inpfile;
-      int n = strlen(arg[iarg+1]) + 1;
-      inpfile = new char[n];
-      strcpy(inpfile,arg[iarg+1]);
+      inpfile = utils::strdup(arg[iarg+1]);
       restart_file = 1;
       reinitflag = 0;
       iarg += 2;
@@ -548,9 +542,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"gravity") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
       delete [] id_gravity;
-      int n = strlen(arg[iarg+1]) + 1;
-      id_gravity = new char[n];
-      strcpy(id_gravity,arg[iarg+1]);
+      id_gravity = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
     } else error->all(FLERR,"Illegal fix rigid command");
@@ -887,8 +879,7 @@ void FixRigid::setup(int vflag)
 
   // virial setup before call to set_v
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // set velocities from angmom & omega
 
@@ -951,8 +942,7 @@ void FixRigid::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // set coords/orient and velocity/rotation of atoms in rigid bodies
   // from quarternion and omega
@@ -2452,14 +2442,14 @@ void FixRigid::write_restart_file(const char *file)
 double FixRigid::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);
-  bytes += nmax * sizeof(imageint);
-  bytes += nmax*3 * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);    // vatom
+  double bytes = (double)nmax * sizeof(int);
+  bytes += (double)nmax * sizeof(imageint);
+  bytes += (double)nmax*3 * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);    // vatom
   if (extended) {
-    bytes += nmax * sizeof(int);
-    if (orientflag) bytes = nmax*orientflag * sizeof(double);
-    if (dorientflag) bytes = nmax*3 * sizeof(double);
+    bytes += (double)nmax * sizeof(int);
+    if (orientflag) bytes = (double)nmax*orientflag * sizeof(double);
+    if (dorientflag) bytes = (double)nmax*3 * sizeof(double);
   }
   return bytes;
 }
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 148a532d41..a29c8d9863 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -49,6 +49,8 @@ FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) :
   eta_dot_b(nullptr), f_eta_b(nullptr), rfix(nullptr), id_temp(nullptr),
   id_press(nullptr), temperature(nullptr), pressure(nullptr)
 {
+  if (tstat_flag || pstat_flag) ecouple_flag = 1;
+
   // error checks: could be moved up to FixRigid
 
   if ((p_flag[0] == 1 && p_period[0] <= 0.0) ||
@@ -186,8 +188,6 @@ int FixRigidNH::setmask()
 {
   int mask = 0;
   mask = FixRigid::setmask();
-  if (tstat_flag || pstat_flag) mask |= THERMO_ENERGY;
-
   return mask;
 }
 
@@ -565,8 +565,7 @@ void FixRigidNH::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // remap simulation box by 1/2 step
 
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 17e5d30aaf..cfefe285f3 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -51,6 +51,8 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
   f_eta_b(nullptr), rfix(nullptr), id_temp(nullptr), id_press(nullptr),
   temperature(nullptr), pressure(nullptr)
 {
+  if (tstat_flag || pstat_flag) ecouple_flag = 1;
+
   // error checks
 
   if ((p_flag[0] == 1 && p_period[0] <= 0.0) ||
@@ -199,8 +201,6 @@ int FixRigidNHSmall::setmask()
 {
   int mask = 0;
   mask = FixRigidSmall::setmask();
-  if (tstat_flag || pstat_flag) mask |= THERMO_ENERGY;
-
   return mask;
 }
 
@@ -591,8 +591,7 @@ void FixRigidNHSmall::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // remap simulation box by 1/2 step
 
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 1b022f35c4..bdc7330d6d 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -13,37 +13,34 @@
 
 #include "fix_rigid_small.h"
 
-#include <cmath>
-
-#include <cstring>
-#include <utility>
-#include "math_extra.h"
-#include "math_eigen.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
-#include "molecule.h"
-#include "domain.h"
-#include "update.h"
-#include "respa.h"
-#include "modify.h"
-#include "group.h"
 #include "comm.h"
-#include "neighbor.h"
-#include "force.h"
-#include "input.h"
-#include "variable.h"
-#include "random_mars.h"
-#include "math_const.h"
-#include "hashlittle.h"
-#include "memory.h"
+#include "domain.h"
 #include "error.h"
+#include "force.h"
+#include "group.h"
+#include "hashlittle.h"
+#include "input.h"
+#include "math_const.h"
+#include "math_eigen.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "molecule.h"
+#include "neighbor.h"
+#include "random_mars.h"
+#include "respa.h"
 #include "rigid_const.h"
+#include "update.h"
+#include "variable.h"
 
-
-
+#include <cmath>
+#include <cstring>
 #include <map>
+#include <utility>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -69,7 +66,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   time_integrate = 1;
   rigid_flag = 1;
-  virial_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
@@ -113,7 +110,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
 
       // determine whether atom-style variable or atom property is used
 
-      if (strstr(arg[4],"i_") == arg[4]) {
+      if (utils::strmatch(arg[4],"^i_")) {
         int is_double=0;
         int custom_index = atom->find_custom(arg[4]+2,is_double);
         if (custom_index == -1)
@@ -135,7 +132,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
             bodyID[i] = (tagint)(value[i] - minval + 1);
           else bodyID[i] = 0;
 
-      } else if (strstr(arg[4],"v_") == arg[4]) {
+      } else if (utils::strmatch(arg[4],"^v_")) {
         int ivariable = input->variable->find(arg[4]+2);
         if (ivariable < 0)
           error->all(FLERR,"Variable name for fix rigid/small custom "
@@ -223,9 +220,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"infile") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
       delete [] inpfile;
-      int n = strlen(arg[iarg+1]) + 1;
-      inpfile = new char[n];
-      strcpy(inpfile,arg[iarg+1]);
+      inpfile = utils::strdup(arg[iarg+1]);
       restart_file = 1;
       reinitflag = 0;
       iarg += 2;
@@ -336,9 +331,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
       else {
         allremap = 0;
         delete [] id_dilate;
-        int n = strlen(arg[iarg+1]) + 1;
-        id_dilate = new char[n];
-        strcpy(id_dilate,arg[iarg+1]);
+        id_dilate = utils::strdup(arg[iarg+1]);
         int idilate = group->find(id_dilate);
         if (idilate == -1)
           error->all(FLERR,"Fix rigid/small nvt/npt/nph dilate group ID "
@@ -365,9 +358,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"gravity") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
       delete [] id_gravity;
-      int n = strlen(arg[iarg+1]) + 1;
-      id_gravity = new char[n];
-      strcpy(id_gravity,arg[iarg+1]);
+      id_gravity = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
     } else error->all(FLERR,"Illegal fix rigid/small command");
@@ -725,8 +716,7 @@ void FixRigidSmall::setup(int vflag)
 
   // virial setup before call to set_v
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // compute and forward communicate vcm and omega of all bodies
 
@@ -797,8 +787,7 @@ void FixRigidSmall::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // forward communicate updated info of all bodies
 
@@ -3567,16 +3556,16 @@ double FixRigidSmall::compute_scalar()
 double FixRigidSmall::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax*2 * sizeof(int);
-  bytes += nmax * sizeof(imageint);
-  bytes += nmax*3 * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);     // vatom
+  double bytes = (double)nmax*2 * sizeof(int);
+  bytes += (double)nmax * sizeof(imageint);
+  bytes += (double)nmax*3 * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);     // vatom
   if (extended) {
-    bytes += nmax * sizeof(int);
-    if (orientflag) bytes = nmax*orientflag * sizeof(double);
-    if (dorientflag) bytes = nmax*3 * sizeof(double);
+    bytes += (double)nmax * sizeof(int);
+    if (orientflag) bytes = (double)nmax*orientflag * sizeof(double);
+    if (dorientflag) bytes = (double)nmax*3 * sizeof(double);
   }
-  bytes += nmax_body * sizeof(Body);
+  bytes += (double)nmax_body * sizeof(Body);
   return bytes;
 }
 
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 61ba36ea2b..adef291ed9 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -33,8 +33,6 @@
 #include "memory.h"
 #include "error.h"
 
-
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -61,7 +59,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
-  virial_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
@@ -571,8 +569,7 @@ void FixShake::post_force(int vflag)
 
   // virial setup
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // loop over clusters to add constraint forces
 
@@ -618,7 +615,7 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
   //   and if pressure is requested
   // virial accumulation happens via evflag at last iteration of each level
 
-  if (ilevel == 0 && iloop == loop_respa[ilevel]-1 && vflag) v_setup(vflag);
+  if (ilevel == 0 && iloop == loop_respa[ilevel]-1 && vflag) v_init(vflag);
   if (iloop == loop_respa[ilevel]-1) evflag = 1;
   else evflag = 0;
 
@@ -2678,11 +2675,11 @@ int FixShake::angletype_findset(int i, tagint n1, tagint n2, int setflag)
 double FixShake::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);
-  bytes += nmax*4 * sizeof(int);
-  bytes += nmax*3 * sizeof(int);
-  bytes += nmax*3 * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
+  double bytes = (double)nmax * sizeof(int);
+  bytes += (double)nmax*4 * sizeof(int);
+  bytes += (double)nmax*3 * sizeof(int);
+  bytes += (double)nmax*3 * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp
index cfff02d292..8887139ee2 100644
--- a/src/SHOCK/fix_append_atoms.cpp
+++ b/src/SHOCK/fix_append_atoms.cpp
@@ -49,6 +49,7 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
   scaleflag = 1;
   spatflag=0;
   spatialid = nullptr;
+  size = 0.0;
   xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = 0;
 
   tempflag = 0;
@@ -122,14 +123,8 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Bad fix ID in fix append/atoms command");
       spatflag = 1;
-      int n = strlen(arg[iarg+1]);
+      spatialid = utils::strdup(arg[iarg+1]+2);
       spatlead = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg+1][2]);
-      n = strlen(suffix) + 1;
-      spatialid = new char[n];
-      strcpy(spatialid,suffix);
-      delete [] suffix;
       iarg += 3;
     } else if (strcmp(arg[iarg],"basis") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix append/atoms command");
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index a73409e584..10ec0f0351 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -33,8 +33,6 @@
 #include "memory.h"
 #include "error.h"
 
-
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -55,6 +53,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 0;
+  ecouple_flag = 1;
 
   // set defaults
 
@@ -238,7 +237,6 @@ int FixMSST::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -937,6 +935,7 @@ double FixMSST::compute_vector(int n)
 
 double FixMSST::compute_hugoniot()
 {
+  if (!temperature) return 0.0;
   double v, e, p;
   double dhugo;
 
@@ -962,6 +961,8 @@ double FixMSST::compute_hugoniot()
 
 double FixMSST::compute_rayleigh()
 {
+  if (!temperature) return 0.0;
+
   double v, p;
   double drayleigh;
 
@@ -1003,9 +1004,10 @@ double FixMSST::compute_lagrangian_position()
 
 double FixMSST::compute_etotal()
 {
+  if (!pe) return 0.0;
+
   double epot,ekin,etot;
   epot = pe->compute_scalar();
-  if (thermo_energy) epot -= compute_scalar();
   ekin = temperature->compute_scalar();
   ekin *= 0.5 * temperature->dof * force->boltz;
   etot = epot+ekin;
diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp
index 744f9d89cb..1fa7b77f6a 100644
--- a/src/SHOCK/fix_nphug.cpp
+++ b/src/SHOCK/fix_nphug.cpp
@@ -32,7 +32,6 @@ enum{ISO,ANISO,TRICLINIC}; // same as fix_nh.cpp
 FixNPHug::FixNPHug(LAMMPS *lmp, int narg, char **arg) :
   FixNH(lmp, narg, arg), pe(nullptr), id_pe(nullptr)
 {
-
   // Prevent masses from being updated every timestep
 
   eta_mass_flag = 0;
@@ -171,13 +170,11 @@ FixNPHug::FixNPHug(LAMMPS *lmp, int narg, char **arg) :
 
 FixNPHug::~FixNPHug()
 {
-
   // temp and press computes handled by base class
   // delete pe compute
 
   if (peflag) modify->delete_compute(id_pe);
   delete [] id_pe;
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -247,9 +244,10 @@ void FixNPHug::compute_temp_target()
 
 double FixNPHug::compute_etotal()
 {
+  if (!pe) return 0.0;
+
   double epot,ekin,etot;
   epot = pe->compute_scalar();
-  if (thermo_energy) epot -= compute_scalar();
   ekin = temperature->compute_scalar();
   ekin *= 0.5 * tdof * force->boltz;
   etot = epot+ekin;
@@ -273,6 +271,8 @@ double FixNPHug::compute_vol()
 
 double FixNPHug::compute_hugoniot()
 {
+  if (!temperature) return 0.0;
+
   double v,e,p;
   double dhugo;
 
@@ -303,6 +303,8 @@ double FixNPHug::compute_hugoniot()
 
 double FixNPHug::compute_us()
 {
+  if (!temperature) return 0.0;
+
   double v,p;
   double eps,us;
 
@@ -346,6 +348,8 @@ double FixNPHug::compute_up()
   return up;
 }
 
+/* ----------------------------------------------------------------------- */
+
 // look for index in local class
 // if index not found, look in base class
 
diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index 66c97bccda..0111214ae9 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -43,6 +43,7 @@ FixWallPiston::FixWallPiston(LAMMPS *lmp, int narg, char **arg) :
   tempflag = 0;
   scaleflag = 1;
   roughflag = 0;
+  roughdist = 0.0;
   rampflag = 0;
   rampNL1flag = 0;
   rampNL2flag = 0;
diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index 8e26d44f61..47679fd8cc 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -306,7 +306,7 @@ void ComputeSNAAtom::compute_peratom()
 
 double ComputeSNAAtom::memory_usage()
 {
-  double bytes = nmax*size_peratom_cols * sizeof(double); // sna
+  double bytes = (double)nmax*size_peratom_cols * sizeof(double); // sna
   bytes += snaptr->memory_usage();                        // SNA object
 
   return bytes;
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index b9ab2f54ae..0e2a74eea0 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -406,7 +406,7 @@ void ComputeSNADAtom::unpack_reverse_comm(int n, int *list, double *buf)
 double ComputeSNADAtom::memory_usage()
 {
 
-  double bytes = nmax*size_peratom_cols * sizeof(double); // snad
+  double bytes = (double)nmax*size_peratom_cols * sizeof(double); // snad
   bytes += snaptr->memory_usage();                        // SNA object
 
   return bytes;
diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp
index eca832f665..d7655dba5f 100644
--- a/src/SNAP/compute_snap.cpp
+++ b/src/SNAP/compute_snap.cpp
@@ -529,14 +529,14 @@ void ComputeSnap::dbdotr_compute()
 double ComputeSnap::memory_usage()
 {
 
-  double bytes = size_array_rows*size_array_cols *
+  double bytes = (double)size_array_rows*size_array_cols *
     sizeof(double);                                     // snap
-  bytes += size_array_rows*size_array_cols *
+  bytes += (double)size_array_rows*size_array_cols *
     sizeof(double);                                     // snapall
-  bytes += nmax*size_peratom * sizeof(double);          // snap_peratom
+  bytes += (double)nmax*size_peratom * sizeof(double);  // snap_peratom
   bytes += snaptr->memory_usage();                      // SNA object
   int n = atom->ntypes+1;
-  bytes += n*sizeof(int);        // map
+  bytes += (double)n*sizeof(int);        // map
 
   return bytes;
 }
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 42a54e6cb1..4a6fa3c717 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -415,7 +415,7 @@ void ComputeSNAVAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeSNAVAtom::memory_usage()
 {
-  double bytes = nmax*size_peratom_cols * sizeof(double); // snav
+  double bytes = (double)nmax*size_peratom_cols * sizeof(double); // snav
   bytes += snaptr->memory_usage();                        // SNA object
 
   return bytes;
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 9be8638db0..8673dd09af 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -747,11 +747,11 @@ double PairSNAP::memory_usage()
   double bytes = Pair::memory_usage();
 
   int n = atom->ntypes+1;
-  bytes += n*n*sizeof(int);      // setflag
-  bytes += n*n*sizeof(double);   // cutsq
-  bytes += n*sizeof(int);        // map
-  bytes += beta_max*ncoeff*sizeof(double); // bispectrum
-  bytes += beta_max*ncoeff*sizeof(double); // beta
+  bytes += (double)n*n*sizeof(int);      // setflag
+  bytes += (double)n*n*sizeof(double);   // cutsq
+  bytes += (double)n*sizeof(int);        // map
+  bytes += (double)beta_max*ncoeff*sizeof(double); // bispectrum
+  bytes += (double)beta_max*ncoeff*sizeof(double); // beta
 
   bytes += snaptr->memory_usage(); // SNA object
 
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index d2b423d5db..5568dd002e 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -1282,33 +1282,33 @@ double SNA::memory_usage()
 
   bytes = 0;
 
-  bytes += jdimpq*jdimpq * sizeof(double);               // pqarray
-  bytes += idxcg_max * sizeof(double);                   // cglist
+  bytes += (double)jdimpq*jdimpq * sizeof(double);               // pqarray
+  bytes += (double)idxcg_max * sizeof(double);                   // cglist
 
-  bytes += nmax * idxu_max * sizeof(double) * 2;         // ulist_ij
-  bytes += idxu_max * nelements * sizeof(double) * 2;    // ulisttot
-  bytes += idxu_max * 3 * sizeof(double) * 2;            // dulist
+  bytes += (double)nmax * idxu_max * sizeof(double) * 2;         // ulist_ij
+  bytes += (double)idxu_max * nelements * sizeof(double) * 2;    // ulisttot
+  bytes += (double)idxu_max * 3 * sizeof(double) * 2;            // dulist
 
-  bytes += idxz_max * ndoubles * sizeof(double) * 2;     // zlist
-  bytes += idxb_max * ntriples * sizeof(double);         // blist
-  bytes += idxb_max * ntriples * 3 * sizeof(double);     // dblist
-  bytes += idxu_max * nelements * sizeof(double) * 2;    // ylist
+  bytes += (double)idxz_max * ndoubles * sizeof(double) * 2;     // zlist
+  bytes += (double)idxb_max * ntriples * sizeof(double);         // blist
+  bytes += (double)idxb_max * ntriples * 3 * sizeof(double);     // dblist
+  bytes += (double)idxu_max * nelements * sizeof(double) * 2;    // ylist
 
-  bytes += jdim * jdim * jdim * sizeof(int);             // idxcg_block
-  bytes += jdim * sizeof(int);                           // idxu_block
-  bytes += jdim * jdim * jdim * sizeof(int);             // idxz_block
-  bytes += jdim * jdim * jdim * sizeof(int);             // idxb_block
+  bytes += (double)jdim * jdim * jdim * sizeof(int);             // idxcg_block
+  bytes += (double)jdim * sizeof(int);                           // idxu_block
+  bytes += (double)jdim * jdim * jdim * sizeof(int);             // idxz_block
+  bytes += (double)jdim * jdim * jdim * sizeof(int);             // idxb_block
 
-  bytes += idxz_max * sizeof(SNA_ZINDICES);              // idxz
-  bytes += idxb_max * sizeof(SNA_BINDICES);              // idxb
+  bytes += (double)idxz_max * sizeof(SNA_ZINDICES);              // idxz
+  bytes += (double)idxb_max * sizeof(SNA_BINDICES);              // idxb
 
   if (bzero_flag)
-  bytes += jdim * sizeof(double);                        // bzero
+  bytes += (double)jdim * sizeof(double);                        // bzero
 
-  bytes += nmax * 3 * sizeof(double);                    // rij
-  bytes += nmax * sizeof(int);                           // inside
-  bytes += nmax * sizeof(double);                        // wj
-  bytes += nmax * sizeof(double);                        // rcutij
+  bytes += (double)nmax * 3 * sizeof(double);                    // rij
+  bytes += (double)nmax * sizeof(int);                           // inside
+  bytes += (double)nmax * sizeof(double);                        // wj
+  bytes += (double)nmax * sizeof(double);                        // rcutij
 
   return bytes;
 }
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index 6ebddff602..c9cb0fa2ec 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -35,7 +35,6 @@
 #include "respa.h"
 #include "update.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -47,12 +46,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg != 6) error->all(FLERR,"Illegal langevin/spin command");
 
-  dynamic_group_allow = 1;
-  scalar_flag = 1;
-  global_freq = 1;
-  extscalar = 1;
-  nevery = 1;
-
   temp = utils::numeric(FLERR,arg[3],false,lmp);
   alpha_t = utils::numeric(FLERR,arg[4],false,lmp);
   seed = utils::inumeric(FLERR,arg[5],false,lmp);
@@ -77,7 +70,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
 
   // random = new RanPark(lmp,seed + comm->me);
   random = new RanMars(lmp,seed + comm->me);
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -92,10 +84,6 @@ FixLangevinSpin::~FixLangevinSpin()
 int FixLangevinSpin::setmask()
 {
   int mask = 0;
-  mask |= POST_FORCE;
-  mask |= POST_FORCE_RESPA;
-  mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -156,7 +144,6 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3])
 
 void FixLangevinSpin::add_temperature(double fmi[3])
 {
-
   // double rx = sigma*(2.0*random->uniform() - 1.0);
   // double ry = sigma*(2.0*random->uniform() - 1.0);
   // double rz = sigma*(2.0*random->uniform() - 1.0);
@@ -175,14 +162,4 @@ void FixLangevinSpin::add_temperature(double fmi[3])
   fmi[0] *= gil_factor;
   fmi[1] *= gil_factor;
   fmi[2] *= gil_factor;
-
 }
-
-
-/* ---------------------------------------------------------------------- */
-
-void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
-{
-  if (ilevel == nlevels_respa-1) post_force(vflag);
-}
-
diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h
index 0e4fc69f92..c73b33353b 100644
--- a/src/SPIN/fix_langevin_spin.h
+++ b/src/SPIN/fix_langevin_spin.h
@@ -26,15 +26,15 @@ namespace LAMMPS_NS {
 
 class FixLangevinSpin : public Fix {
  public:
+  int tdamp_flag,ldamp_flag,temp_flag;           // damping and temperature flags
+
   FixLangevinSpin(class LAMMPS *, int, char **);
   virtual ~FixLangevinSpin();
   int setmask();
   void init();
   void setup(int);
-  void post_force_respa(int, int, int);
   void add_tdamping(double *, double *);                 // add transverse damping
   void add_temperature(double *);                        // add temperature
-  int tdamp_flag, ldamp_flag, temp_flag;                 // damping and temperature flags
 
  protected:
   double alpha_t;               // transverse mag. damping
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 81fb0ed9eb..70ea7e1a09 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -44,7 +44,8 @@ enum{CONSTANT,EQUAL};
 
 /* ---------------------------------------------------------------------- */
 
-FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), emag(nullptr)
+FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg), emag(nullptr)
 {
   if (narg < 7) error->all(FLERR,"Illegal precession/spin command");
 
@@ -56,6 +57,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
+  energy_global_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
 
@@ -165,12 +167,10 @@ int FixPrecessionSpin::setmask()
   int mask = 0;
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void FixPrecessionSpin::init()
@@ -245,7 +245,6 @@ void FixPrecessionSpin::min_setup(int vflag)
 
 void FixPrecessionSpin::post_force(int /* vflag */)
 {
-
   // update mag field with time (potential improvement)
 
   if (varflag != CONSTANT) {
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index 7ba81d93f8..2679f0fd6d 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -167,9 +167,8 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
   double rinv,r2inv,r3inv,rsq,local_cut2,evdwl,ecoul;
   double xi[3],rij[3],eij[3],spi[4],spj[4],fi[3],fmi[3];
 
+  ev_init(eflag,vflag);
   evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
 
   int *type = atom->type;
   int nlocal = atom->nlocal;
diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp
index f2baf1333b..352949e5c3 100644
--- a/src/SPIN/pair_spin_exchange_biquadratic.cpp
+++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp
@@ -474,7 +474,7 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq,
   int *type = atom->type;
   int itype,jtype;
   double Jex,Kex,ra,sdots;
-  double rj,rk,r2j,r2k,ir3j,ir3k;
+  double rj,rk,r2j,r2k;
   double energy = 0.0;
   itype = type[i];
   jtype = type[j];
@@ -482,10 +482,8 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq,
   ra = sqrt(rsq);
   rj = ra/J3[itype][jtype];
   r2j = rsq/J3[itype][jtype]/J3[itype][jtype];
-  ir3j = 1.0/(rj*rj*rj);
   rk = ra/K3[itype][jtype];
   r2k = rsq/K3[itype][jtype]/K3[itype][jtype];
-  ir3k = 1.0/(rk*rk*rk);
 
   Jex = 4.0*J1_mech[itype][jtype]*r2j;
   Jex *= (1.0-J2[itype][jtype]*r2j);
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index d8c5ef2cee..1ba6e4a03f 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -3979,13 +3979,13 @@ void FixSRD::triside(double t, double &f, double &df)
 double FixSRD::memory_usage()
 {
   double bytes = 0.0;
-  bytes += (shifts[0].nbins + shifts[1].nbins) * sizeof(BinAve);
-  bytes += nmax * sizeof(int);
+  bytes += (double)(shifts[0].nbins + shifts[1].nbins) * sizeof(BinAve);
+  bytes += (double)nmax * sizeof(int);
   if (bigexist) {
-    bytes += nbins2 * sizeof(int);
-    bytes += nbins2*ATOMPERBIN * sizeof(int);
+    bytes += (double)nbins2 * sizeof(int);
+    bytes += (double)nbins2*ATOMPERBIN * sizeof(int);
   }
-  bytes += nmax * sizeof(int);
+  bytes += (double)nmax * sizeof(int);
   return bytes;
 }
 
diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp
index 12e2cfecaf..f30ba5b8e0 100644
--- a/src/SRD/fix_wall_srd.cpp
+++ b/src/SRD/fix_wall_srd.cpp
@@ -69,11 +69,9 @@ FixWallSRD::FixWallSRD(LAMMPS *lmp, int narg, char **arg) :
         int side = wallwhich[nwall] % 2;
         if (side == 0) coord0[nwall] = domain->boxlo[dim];
         else coord0[nwall] = domain->boxhi[dim];
-      } else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
+      } else if (utils::strmatch(arg[iarg+1],"^v_")) {
         wallstyle[nwall] = VARIABLE;
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        varstr[nwall] = new char[n];
-        strcpy(varstr[nwall],&arg[iarg+1][2]);
+        varstr[nwall] = utils::strdup(arg[iarg+1]+2);
       } else {
         wallstyle[nwall] = CONSTANT;
         coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile
index 3c3c3b46d9..c9b6fdb65a 100644
--- a/src/STUBS/Makefile
+++ b/src/STUBS/Makefile
@@ -11,13 +11,13 @@ SHELL = /bin/sh
 
 # Files
 
-SRC =		mpi.c
+SRC =		mpi.cpp
 INC =		mpi.h
 
 # Definitions
 
 EXE =		libmpi_stubs.a
-OBJ = 		$(SRC:.c=.o)
+OBJ = 		$(SRC:.cpp=.o)
 
 # System-specific settings
 
@@ -36,7 +36,7 @@ clean:
 
 # Compilation rules
 
-.c.o:
+.cpp.o:
 	$(CC) $(CCFLAGS) -c $<
 
 # Individual dependencies
diff --git a/src/STUBS/Makefile.mingw32-cross b/src/STUBS/Makefile.mingw32-cross
index 4144954ec7..2934bbd468 100644
--- a/src/STUBS/Makefile.mingw32-cross
+++ b/src/STUBS/Makefile.mingw32-cross
@@ -5,17 +5,17 @@ SHELL = /bin/sh
 
 # Files
 
-SRC =		mpi.c
+SRC =		mpi.cpp
 INC =		mpi.h
 
 # Definitions
 
 EXE =		libmpi_mingw32.a
-OBJ = 		$(SRC:%.c=%_mingw32.o)
+OBJ = 		$(SRC:%.cpp=%_mingw32.o)
 
 # System-specific settings
 
-CC =	        i686-w64-mingw32-gcc
+CC =	        i686-w64-mingw32-g++
 CCFLAGS =	-O2 -Wall -march=i686 -mtune=generic -mfpmath=387 -mpc64 -I.
 ARCHIVE =	i686-w64-mingw32-ar
 ARCHFLAG =	rs
diff --git a/src/STUBS/Makefile.mingw64-cross b/src/STUBS/Makefile.mingw64-cross
index 70b971f262..e62d5dcbe1 100644
--- a/src/STUBS/Makefile.mingw64-cross
+++ b/src/STUBS/Makefile.mingw64-cross
@@ -5,17 +5,17 @@ SHELL = /bin/sh
 
 # Files
 
-SRC =		mpi.c
+SRC =		mpi.cpp
 INC =		mpi.h
 
 # Definitions
 
 EXE =		libmpi_mingw64.a
-OBJ = 		$(SRC:%.c=%_mingw64.o)
+OBJ = 		$(SRC:%.cpp=%_mingw64.o)
 
 # System-specific settings
 
-CC =	        x86_64-w64-mingw32-gcc
+CC =	        x86_64-w64-mingw32-g++
 CCFLAGS =	-O2 -Wall -march=core2 -mtune=core2 -msse2 -mpc64 -I.
 ARCHIVE =	x86_64-w64-mingw32-ar
 ARCHFLAG =	rs
diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.cpp
similarity index 100%
rename from src/STUBS/mpi.c
rename to src/STUBS/mpi.cpp
diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h
index 063dc542be..28e897960d 100644
--- a/src/STUBS/mpi.h
+++ b/src/STUBS/mpi.h
@@ -16,12 +16,17 @@
 
 #include <stdlib.h>
 
-/* use C bindings for MPI interface */
+/* We compile STUBS with C++ so the symbols embedded
+ * the serial shared library will not collide with any
+ * corresponding symbols from a real MPI library (which
+ * uses C bindings). As a consequence the header *must*
+ * enforce compiling with C++ only. */
 
-#ifdef __cplusplus
-extern "C" {
+#ifndef __cplusplus
+#error "MPI STUBS must be compiled with a C++ compiler"
 #endif
 
+
 /* Dummy defs for MPI stubs */
 
 #define MPI_COMM_WORLD 0
@@ -176,8 +181,4 @@ int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls,
                   MPI_Datatype recvtype, MPI_Comm comm);
 /* ---------------------------------------------------------------------- */
 
-#ifdef __cplusplus
-}
-#endif
-
 #endif
diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp
index 82fbfcc958..843dc41194 100644
--- a/src/USER-ATC/fix_atc.cpp
+++ b/src/USER-ATC/fix_atc.cpp
@@ -479,8 +479,6 @@ FixATC::FixATC(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
   // we write our own restart file
   restart_global = 0;
 
-
-
   // Set output computation data based on transfer info
   scalar_flag = atc_->scalar_flag();
   vector_flag = atc_->vector_flag();
@@ -489,6 +487,7 @@ FixATC::FixATC(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
   extscalar = atc_->extscalar();
   extvector = atc_->extvector();
   extlist = atc_->extlist();
+  energy_global_flag = 1;
   thermo_energy = atc_->thermo_energy_flag();
 
   // set pointer for output
@@ -496,7 +495,6 @@ FixATC::FixATC(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
   size_peratom_cols = atc_->size_peratom_cols();
   peratom_freq = atc_->peratom_freq();
 
-
   // set comm size needed by this fix
   comm_forward = atc_->comm_forward();
 
@@ -527,7 +525,6 @@ int FixATC::setmask()
   mask |= MIN_PRE_NEIGHBOR;
   mask |= MIN_PRE_FORCE;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_RUN;
   mask |= END_OF_STEP;
   return mask;
@@ -627,7 +624,7 @@ void FixATC::min_pre_exchange()
 
 double FixATC::memory_usage()
 {
-  double bytes = (double) atc_->memory_usage() * sizeof(double);
+  double bytes =  atc_->memory_usage() * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp
index 19bb06ad87..3d4e1f12a7 100644
--- a/src/USER-AWPMD/pair_awpmd_cut.cpp
+++ b/src/USER-AWPMD/pair_awpmd_cut.cpp
@@ -734,8 +734,8 @@ void PairAWPMDCut::min_x_set(int /* ignore */)
 
 double PairAWPMDCut::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp
index f97edfeaa1..a84442e658 100644
--- a/src/USER-BOCS/compute_pressure_bocs.cpp
+++ b/src/USER-BOCS/compute_pressure_bocs.cpp
@@ -158,9 +158,12 @@ void ComputePressureBocs::init()
     if (dihedralflag && force->dihedral) nvirial++;
     if (improperflag && force->improper) nvirial++;
   }
-  if (fixflag)
-    for (int i = 0; i < modify->nfix; i++)
-      if (modify->fix[i]->virial_flag) nvirial++;
+  if (fixflag) {
+    Fix **fix = modify->fix;
+    int nfix = modify->nfix;
+    for (int i = 0; i < nfix; i++)
+      if (fix[i]->thermo_virial) nvirial++;
+  }
 
   if (nvirial) {
     vptr = new double*[nvirial];
@@ -174,7 +177,7 @@ void ComputePressureBocs::init()
       vptr[nvirial++] = force->improper->virial;
     if (fixflag)
       for (int i = 0; i < modify->nfix; i++)
-        if (modify->fix[i]->virial_flag)
+        if (modify->fix[i]->virial_global_flag && modify->fix[i]->thermo_virial)
           vptr[nvirial++] = modify->fix[i]->virial;
   }
 
@@ -184,26 +187,24 @@ void ComputePressureBocs::init()
   else kspace_virial = nullptr;
 }
 
-/* Extra functions added for BOCS */
-
 /* ----------------------------------------------------------------------
    Compute the pressure correction for the analytical basis set
 ------------------------------------------------------------------------- */
+
 double ComputePressureBocs::get_cg_p_corr(int N_basis, double *phi_coeff,
                                       int N_mol, double vavg, double vCG)
 {
   double correction = 0.0;
   for (int i = 1; i <= N_basis; ++i)
-  {
     correction -= phi_coeff[i-1] * ( N_mol * i / vavg ) *
-                                   pow( ( 1 / vavg ) * ( vCG - vavg ),i-1);
-  }
+      pow( ( 1 / vavg ) * ( vCG - vavg ),i-1);
   return correction;
 }
 
 /* ----------------------------------------------------------------------
    Find the relevant index position if using a spline basis set
 ------------------------------------------------------------------------- */
+
 double ComputePressureBocs::find_index(double * grid, double value)
 {
   int i;
@@ -230,7 +231,7 @@ double ComputePressureBocs::find_index(double * grid, double value)
 ------------------------------------------------------------------------- */
 
 double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type,
-                                                               double vCG)
+                                          double vCG)
 {
   int i = find_index(grid[0],vCG);
   double correction, deltax = vCG - grid[0][i];
@@ -256,8 +257,10 @@ double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type,
    send cg info from fix_bocs to compute_pressure_bocs for the analytical
    basis set
 ------------------------------------------------------------------------- */
+
 void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis,
-                double *sent_phi_coeff, int sent_N_mol, double sent_vavg)
+                                       double *sent_phi_coeff, int sent_N_mol,
+                                       double sent_vavg)
 {
   if (basis_type == BASIS_ANALYTIC) { p_basis_type = BASIS_ANALYTIC; }
   else
@@ -280,8 +283,9 @@ void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis,
    send cg info from fix_bocs to compute_pressure_bocs for a spline basis
    set
 ------------------------------------------------------------------------- */
+
 void ComputePressureBocs::send_cg_info(int basis_type,
-                                         double ** in_splines, int gridsize)
+                                       double ** in_splines, int gridsize)
 {
   if (basis_type == BASIS_LINEAR_SPLINE) { p_basis_type = BASIS_LINEAR_SPLINE; }
   else if (basis_type == BASIS_CUBIC_SPLINE) { p_basis_type = BASIS_CUBIC_SPLINE; }
@@ -299,6 +303,7 @@ void ComputePressureBocs::send_cg_info(int basis_type,
 /* ----------------------------------------------------------------------
    compute total pressure, averaged over Pxx, Pyy, Pzz
 ------------------------------------------------------------------------- */
+
 double ComputePressureBocs::compute_scalar()
 {
   invoked_scalar = update->ntimestep;
diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp
index 81bf3538df..28a0d6c01a 100644
--- a/src/USER-BOCS/fix_bocs.cpp
+++ b/src/USER-BOCS/fix_bocs.cpp
@@ -87,6 +87,7 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 0;
+  ecouple_flag = 1;
 
   // default values
 
@@ -489,7 +490,6 @@ int FixBocs::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  mask |= THERMO_ENERGY;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
   if (pre_exchange_flag) mask |= PRE_EXCHANGE;
diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp
index beac894cc8..fd9e13fecf 100644
--- a/src/USER-CGSDK/pair_lj_sdk.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk.cpp
@@ -495,9 +495,9 @@ double PairLJSDK::memory_usage()
   int n = atom->ntypes;
 
   // setflag/lj_type
-  bytes += 2 * (n+1)*(n+1)*sizeof(int);
+  bytes += (double)2 * (n+1)*(n+1)*sizeof(int);
   // cut/cutsq/epsilon/sigma/offset/lj1/lj2/lj3/lj4/rminsq/emin
-  bytes += 11 * (n+1)*(n+1)*sizeof(double);
+  bytes += (double)11 * (n+1)*(n+1)*sizeof(double);
 
   return bytes;
 }
diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
index 7136aa381f..293a4b1b9c 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
@@ -654,13 +654,13 @@ double PairLJSDKCoulLong::memory_usage()
   int n = atom->ntypes;
 
   // setflag/lj_type
-  bytes += 2 * (n+1)*(n+1)*sizeof(int);
+  bytes += (double)2 * (n+1)*(n+1)*sizeof(int);
   // lj_cut/lj_cutsq/epsilon/sigma/offset/lj1/lj2/lj3/lj4/rminsq/emin
-  bytes += 11 * (n+1)*(n+1)*sizeof(double);
+  bytes += (double)11 * (n+1)*(n+1)*sizeof(double);
 
   if (ncoultablebits) {
     int ntable = 1<<ncoultablebits;
-    bytes += 8 * ntable*sizeof(double);
+    bytes += (double)8 * ntable*sizeof(double);
   }
 
   return bytes;
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 841e2e0099..74972a8076 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -282,6 +282,7 @@ int FixColvars::instances=0;
   tstat   <fix label>       (label of thermostatting fix)
 
  ***************************************************************/
+
 FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
@@ -297,6 +298,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
   nevery = 1;
   extscalar = 1;
   restart_global = 1;
+  energy_global_flag = 1;
 
   me = comm->me;
   root2root = MPI_COMM_NULL;
@@ -360,6 +362,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
 /*********************************
  * Clean up on deleting the fix. *
  *********************************/
+
 FixColvars::~FixColvars()
 {
   memory->sfree(conf_file);
@@ -386,7 +389,6 @@ FixColvars::~FixColvars()
 int FixColvars::setmask()
 {
   int mask = 0;
-  mask |= THERMO_ENERGY;
   mask |= MIN_POST_FORCE;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
@@ -1000,6 +1002,6 @@ double FixColvars::compute_scalar()
 double FixColvars::memory_usage(void)
 {
   double bytes = (double) (num_coords * (2*sizeof(int)+3*sizeof(double)));
-  bytes += (double) (nmax*size_one) + sizeof(this);
+  bytes += (double)(double) (nmax*size_one) + sizeof(this);
   return bytes;
 }
diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp
index c0be61dafe..e825006dba 100644
--- a/src/USER-DIFFRACTION/compute_saed.cpp
+++ b/src/USER-DIFFRACTION/compute_saed.cpp
@@ -502,12 +502,7 @@ void ComputeSAED::compute_vector()
   double t2 = MPI_Wtime();
 
   // compute memory usage per processor
-  double bytes = nRows * sizeof(double); //vector
-  bytes +=  4.0 * nRows * sizeof(double); //Fvec1 & 2, scratch1 & 2
-  bytes += ntypes * sizeof(double); // f
-  bytes += 3.0 * nlocalgroup * sizeof(double); // xlocal
-  bytes += nlocalgroup * sizeof(int); // typelocal
-  bytes += 3.0 * nRows * sizeof(int); // store_temp
+  double bytes = memory_usage();
 
   if (me == 0 && echo) {
     if (screen)
@@ -527,11 +522,11 @@ void ComputeSAED::compute_vector()
 double ComputeSAED::memory_usage()
 {
   double bytes = nRows * sizeof(double); //vector
-  bytes +=  4.0 * nRows * sizeof(double); //Fvec1 & 2, scratch1 & 2
-  bytes += ntypes * sizeof(double); // f
-  bytes += 3.0 * nlocalgroup * sizeof(double); // xlocal
-  bytes += nlocalgroup * sizeof(int); // typelocal
-  bytes += 3.0 * nRows * sizeof(int); // store_temp
+  bytes += (double) 4.0 * nRows * sizeof(double); //Fvec1 & 2, scratch1 & 2
+  bytes += (double)ntypes * sizeof(double); // f
+  bytes += (double)3.0 * nlocalgroup * sizeof(double); // xlocal
+  bytes += (double)nlocalgroup * sizeof(int); // typelocal
+  bytes += (double)3.0 * nRows * sizeof(int); // store_temp
 
   return bytes;
 }
diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp
index 0cb47fc2a2..a077df0183 100644
--- a/src/USER-DIFFRACTION/compute_xrd.cpp
+++ b/src/USER-DIFFRACTION/compute_xrd.cpp
@@ -505,12 +505,7 @@ void ComputeXRD::compute_array()
   double t2 = MPI_Wtime();
 
   // compute memory usage per processor
-  double bytes = size_array_rows * size_array_cols * sizeof(double); //array
-  bytes +=  4.0 * size_array_rows * sizeof(double); //Fvec1 & 2, scratch1 & 2
-  bytes += ntypes * sizeof(double); // f
-  bytes += 3.0 * nlocalgroup * sizeof(double); // xlocal
-  bytes += nlocalgroup * sizeof(int); // typelocal
-  bytes += 3.0 * size_array_rows * sizeof(int); // store_temp
+  double bytes = memory_usage();
 
   if (me == 0 && echo) {
     if (screen)
@@ -529,12 +524,12 @@ void ComputeXRD::compute_array()
 
 double ComputeXRD::memory_usage()
 {
-  double bytes = size_array_rows * size_array_cols * sizeof(double); //array
-  bytes +=  4.0 * size_array_rows * sizeof(double); //Fvec1 & 2, scratch1 & 2
-  bytes += 3.0 * nlocalgroup * sizeof(double); // xlocal
-  bytes += nlocalgroup * sizeof(int); // typelocal
-  bytes += ntypes * sizeof(double); // f
-  bytes += 3.0 * size_array_rows * sizeof(int); // store_temp
+  double bytes = (double)size_array_rows * size_array_cols * sizeof(double); //array
+  bytes += (double) 4.0 * size_array_rows * sizeof(double); //Fvec1 & 2, scratch1 & 2
+  bytes += (double)3.0 * nlocalgroup * sizeof(double); // xlocal
+  bytes += (double)nlocalgroup * sizeof(int); // typelocal
+  bytes += (double)ntypes * sizeof(double); // f
+  bytes += (double)3.0 * size_array_rows * sizeof(int); // store_temp
 
   return bytes;
 }
diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp
index 9c3666b426..90eedb1127 100644
--- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp
@@ -18,6 +18,8 @@
 
 #include "fix_saed_vtk.h"
 
+#include "arg_info.h"
+#include "comm.h"
 #include "compute.h"
 #include "compute_saed.h"
 #include "domain.h"
@@ -31,11 +33,9 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{COMPUTE};
 enum{ONE,RUNNING,WINDOW};
 enum{FIRST,MULTI};
 
-#define INVOKED_VECTOR 2
 
 /* ---------------------------------------------------------------------- */
 
@@ -45,84 +45,52 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 7) error->all(FLERR,"Illegal fix saed/vtk command");
 
-  MPI_Comm_rank(world,&me);
-
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
   nrepeat = utils::inumeric(FLERR,arg[4],false,lmp);
   nfreq = utils::inumeric(FLERR,arg[5],false,lmp);
 
   global_freq = nfreq;
-
-  nvalues = 0;
-  int iarg = 6;
-  while (iarg < narg) {
-    if (strncmp(arg[iarg],"c_",2) == 0) {
-      nvalues++;
-      iarg++;
-    } else break;
-  }
-  if (nvalues != 1) error->all(FLERR,"Illegal fix saed/vtk command");
-
   options(narg,arg);
 
-  which = 0;
-  ids = nullptr;
+  ArgInfo argi(arg[6],ArgInfo::COMPUTE);
 
-  nvalues = 0;
+  if ((argi.get_type() == ArgInfo::NONE)
+      || (argi.get_type() == ArgInfo::UNKNOWN)
+      || (argi.get_dim() != 0) )
+    error->all(FLERR,"Illegal fix saed/vtk command");
 
-  iarg = 6;
-  while (iarg < narg) {
-    if (strncmp(arg[iarg],"c_",2) == 0) {
+  ids = argi.copy_name();
+  int icompute = modify->find_compute(ids);
+  if (icompute < 0)
+    error->all(FLERR,"Compute ID for fix saed/vtk does not exist");
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+  // Check that specified compute is for SAED
+  compute_saed = (ComputeSAED *) modify->compute[icompute];
+  if (strcmp(compute_saed->style,"saed") != 0)
+    error->all(FLERR,"Fix saed/vtk has invalid compute assigned");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) error->all(FLERR,"Illegal fix saed/vtk command");
+  // Gather variables from specified compute_saed
+  double *saed_var = compute_saed->saed_var;
+  lambda   = saed_var[0];
+  Kmax     = saed_var[1];
+  Zone[0]  = saed_var[2];
+  Zone[1]  = saed_var[3];
+  Zone[2]  = saed_var[4];
+  c[0]     = saed_var[5];
+  c[1]     = saed_var[6];
+  c[2]     = saed_var[7];
+  dR_Ewald = saed_var[8];
+  double manual_double = saed_var[9];
+  manual = false;
+  if (manual_double == 1) manual = true;
 
-      n = strlen(suffix) + 1;
-      ids = new char[n];
-      strcpy(ids,suffix);
-      delete [] suffix;
+  // Standard error check for fix/ave/time
+  if (compute_saed->vector_flag == 0)
+    error->all(FLERR,"Fix saed/vtk compute does not calculate a vector");
+  if (compute_saed->extvector != 0)
+    error->all(FLERR,"Illegal fix saed/vtk command");
 
-      int icompute = modify->find_compute(ids);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for fix saed/vtk does not exist");
-
-      Compute *compute = modify->compute[icompute];
-
-      // Check that specified compute is for SAED
-      compute_saed = (ComputeSAED*) modify->compute[icompute];
-      if (strcmp(compute_saed->style,"saed") != 0)
-        error->all(FLERR,"Fix saed/vtk has invalid compute assigned");
-
-      // Gather variables from specified compute_saed
-      double *saed_var = compute_saed->saed_var;
-      lambda   = saed_var[0];
-      Kmax     = saed_var[1];
-      Zone[0]  = saed_var[2];
-      Zone[1]  = saed_var[3];
-      Zone[2]  = saed_var[4];
-      c[0]     = saed_var[5];
-      c[1]     = saed_var[6];
-      c[2]     = saed_var[7];
-      dR_Ewald = saed_var[8];
-      double manual_double = saed_var[9];
-      manual = false;
-      if (manual_double == 1) manual = true;
-
-      // Standard error check for fix/ave/time
-      if (compute->vector_flag == 0)
-        error->all(FLERR,"Fix saed/vtk compute does not calculate a vector");
-      if (compute->extvector != 0)
-        error->all(FLERR,"Illegal fix saed/vtk command");
-
-      nrows = compute->size_vector;
-      nvalues++;
-      iarg++;
-    } else break;
-  }
+  nrows = compute_saed->size_vector;
 
   // setup and error check
   // for fix inputs, check that fix frequency is acceptable
@@ -140,7 +108,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
   vector_list = nullptr;
 
   if (ave == WINDOW)
-    memory->create(vector_list,nwindow,nvalues,"saed/vtk:vector_list");
+    memory->create(vector_list,nwindow,1,"saed/vtk:vector_list");
 
   memory->create(vector,nrows,"saed/vtk:vector");
   memory->create(vector_total,nrows,"saed/vtk:vector_total");
@@ -284,7 +252,7 @@ FixSAEDVTK::~FixSAEDVTK()
   delete [] ids;
   memory->destroy(vector);
   memory->destroy(vector_total);
-  if (fp && me == 0) fclose(fp);
+  if (fp && comm->me == 0) fclose(fp);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -357,9 +325,9 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep)
 
   Compute *compute = modify->compute[icompute];
 
-  if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+  if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
     compute->compute_vector();
-    compute->invoked_flag |= INVOKED_VECTOR;
+    compute->invoked_flag |= Compute::INVOKED_VECTOR;
   }
 
   double *vector = compute->vector;
@@ -375,7 +343,7 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep)
   }
 
   irepeat = 0;
-  nvalid = ntimestep+nfreq - (nrepeat-1)*nevery;
+  nvalid = ntimestep+nfreq - ((bigint)nrepeat-1)*nevery;
   modify->addstep_compute(nvalid);
 
   // average the final result for the Nfreq timestep
@@ -414,19 +382,16 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep)
 
   // output result to file
 
-  if (fp && me == 0) {
+  if (fp && comm->me == 0) {
     if (nOutput > 0) {
       fclose(fp);
 
-      char nName [128];
-      snprintf(nName,128,"%s.%d.vtk",filename,nOutput);
-      fp = fopen(nName,"w");
+      std::string nName = fmt::format("{}.{}.vtk",filename,nOutput);
+      fp = fopen(nName.c_str(),"w");
 
-      if (fp == nullptr) {
-        char str[128];
-        snprintf(str,128,"Cannot open fix saed/vtk file %s",nName);
-        error->one(FLERR,str);
-      }
+      if (fp == nullptr)
+        error->one(FLERR,fmt::format("Cannot open fix saed/vtk file {}: {}",
+                                     nName,utils::getsyserror()));
     }
 
     fprintf(fp,"# vtk DataFile Version 3.0 c_%s\n",ids);
@@ -534,26 +499,21 @@ void FixSAEDVTK::options(int narg, char **arg)
   overwrite = 0;
 
   // optional args
-  int iarg = 6 + nvalues;
+  int iarg = 7;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"file") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix saed/vtk command");
-      if (me == 0) {
+      if (comm->me == 0) {
 
-         nOutput = 0;
-         int n = strlen(arg[iarg+1]) + 1;
-         filename = new char[n];
-         strcpy(filename,arg[iarg+1]);
+        nOutput = 0;
+        filename = utils::strdup(arg[iarg+1]);
 
-         char nName [128];
-         snprintf(nName,128,"%s.%d.vtk",filename,nOutput);
-         fp = fopen(nName,"w");
+        std::string nName = fmt::format("{}.{}.vtk",filename,nOutput);
+        fp = fopen(nName.c_str(),"w");
 
-        if (fp == nullptr) {
-          char str[128];
-          snprintf(str,128,"Cannot open fix saed/vtk file %s",nName);
-          error->one(FLERR,str);
-        }
+        if (fp == nullptr)
+          error->one(FLERR,fmt::format("Cannot open fix saed/vtk file {}: {}",
+                                       nName,utils::getsyserror()));
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"ave") == 0) {
@@ -594,7 +554,7 @@ bigint FixSAEDVTK::nextvalid()
   if (nvalid-nfreq == update->ntimestep && nrepeat == 1)
     nvalid = update->ntimestep;
   else
-    nvalid -= (nrepeat-1)*nevery;
+    nvalid -= ((bigint)nrepeat-1)*nevery;
   if (nvalid < update->ntimestep) nvalid += nfreq;
   return nvalid;
 }
diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.h b/src/USER-DIFFRACTION/fix_saed_vtk.h
index 94abbf0194..1f70bfd164 100644
--- a/src/USER-DIFFRACTION/fix_saed_vtk.h
+++ b/src/USER-DIFFRACTION/fix_saed_vtk.h
@@ -37,10 +37,8 @@ class FixSAEDVTK : public Fix {
 
 
  private:
-  int me,nvalues;
   int nrepeat,nfreq,irepeat;
   bigint nvalid;
-  int which;
   char *ids;
   FILE *fp;
   int nrows;
diff --git a/src/USER-DPD/compute_dpd_atom.cpp b/src/USER-DPD/compute_dpd_atom.cpp
index 8b203b4c0b..9053d8af31 100644
--- a/src/USER-DPD/compute_dpd_atom.cpp
+++ b/src/USER-DPD/compute_dpd_atom.cpp
@@ -97,6 +97,6 @@ void ComputeDpdAtom::compute_peratom()
 
 double ComputeDpdAtom::memory_usage()
 {
-  double bytes = size_peratom_cols * nmax * sizeof(double);
+  double bytes = (double)size_peratom_cols * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp
index e5bccf4192..bf826bd742 100644
--- a/src/USER-DPD/fix_shardlow.cpp
+++ b/src/USER-DPD/fix_shardlow.cpp
@@ -729,8 +729,8 @@ void FixShardlow::unpack_reverse_comm(int n, int *list, double *buf)
 double FixShardlow::memory_usage()
 {
   double bytes = 0.0;
-  bytes += sizeof(double)*3*atom->nghost; // v_t0[]
-  bytes += sizeof(*rand_state)*maxRNG; // rand_state[]
+  bytes += (double)sizeof(double)*3*atom->nghost; // v_t0[]
+  bytes += (double)sizeof(*rand_state)*maxRNG; // rand_state[]
   return bytes;
 }
 
diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp
index 11bc1c7ba5..70ea8b40ad 100644
--- a/src/USER-DPD/pair_multi_lucy.cpp
+++ b/src/USER-DPD/pair_multi_lucy.cpp
@@ -221,9 +221,9 @@ void PairMultiLucy::allocate()
   memory->create(cutsq,nt,nt,"pair:cutsq");
   memory->create(tabindex,nt,nt,"pair:tabindex");
 
-  memset(&setflag[0][0],0,nt*nt*sizeof(int));
-  memset(&cutsq[0][0],0,nt*nt*sizeof(double));
-  memset(&tabindex[0][0],0,nt*nt*sizeof(int));
+  memset(&setflag[0][0],0,sizeof(int)*nt*nt);
+  memset(&cutsq[0][0],0,sizeof(double)*nt*nt);
+  memset(&tabindex[0][0],0,sizeof(int)*nt*nt);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp
index e1a263b7dc..bd720ae138 100644
--- a/src/USER-DPD/pair_multi_lucy_rx.cpp
+++ b/src/USER-DPD/pair_multi_lucy_rx.cpp
@@ -310,9 +310,9 @@ void PairMultiLucyRX::allocate()
   memory->create(cutsq,nt,nt,"pair:cutsq");
   memory->create(tabindex,nt,nt,"pair:tabindex");
 
-  memset(&setflag[0][0],0,nt*nt*sizeof(int));
-  memset(&cutsq[0][0],0,nt*nt*sizeof(double));
-  memset(&tabindex[0][0],0,nt*nt*sizeof(int));
+  memset(&setflag[0][0],0,sizeof(int)*nt*nt);
+  memset(&cutsq[0][0],0,sizeof(double)*nt*nt);
+  memset(&tabindex[0][0],0,sizeof(int)*nt*nt);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-DRUDE/fix_langevin_drude.cpp b/src/USER-DRUDE/fix_langevin_drude.cpp
index 4e905d16d3..2dabec3a30 100644
--- a/src/USER-DRUDE/fix_langevin_drude.cpp
+++ b/src/USER-DRUDE/fix_langevin_drude.cpp
@@ -12,21 +12,22 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_langevin_drude.h"
+#include "fix_drude.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "input.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "update.h"
+#include "variable.h"
 
 #include <cstring>
 #include <cmath>
-#include "fix_drude.h"
-#include "atom.h"
-#include "force.h"
-#include "comm.h"
-#include "input.h"
-#include "variable.h"
-#include "random_mars.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "error.h"
-#include "domain.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -49,10 +50,8 @@ FixLangevinDrude::FixLangevinDrude(LAMMPS *lmp, int narg, char **arg) :
 
   // core temperature
   tstr_core = nullptr;
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    tstr_core = new char[n];
-    strcpy(tstr_core,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    tstr_core = utils::strdup(arg[3]+2);
     tstyle_core = EQUAL;
   } else {
     t_start_core = utils::numeric(FLERR,arg[3],false,lmp);
@@ -65,9 +64,7 @@ FixLangevinDrude::FixLangevinDrude(LAMMPS *lmp, int narg, char **arg) :
   // drude temperature
   tstr_drude = nullptr;
   if (strstr(arg[7],"v_") == arg[6]) {
-    int n = strlen(&arg[6][2]) + 1;
-    tstr_drude = new char[n];
-    strcpy(tstr_drude,&arg[6][2]);
+    tstr_drude = utils::strdup(arg[6]+2);
     tstyle_drude = EQUAL;
   } else {
     t_start_drude = utils::numeric(FLERR,arg[6],false,lmp);
@@ -184,9 +181,7 @@ int FixLangevinDrude::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"temp") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/USER-DRUDE/fix_tgnh_drude.cpp b/src/USER-DRUDE/fix_tgnh_drude.cpp
index d660f16c4a..8185b9bcbb 100644
--- a/src/USER-DRUDE/fix_tgnh_drude.cpp
+++ b/src/USER-DRUDE/fix_tgnh_drude.cpp
@@ -66,6 +66,7 @@ FixTGNHDrude::FixTGNHDrude(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 0;
+  ecouple_flag = 1;
 
   // default values
 
@@ -585,7 +586,6 @@ int FixTGNHDrude::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  mask |= THERMO_ENERGY;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
   if (pre_exchange_flag) mask |= PRE_EXCHANGE;
diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp
index e8ddba137e..c2342c4b5b 100644
--- a/src/USER-EFF/compute_ke_atom_eff.cpp
+++ b/src/USER-EFF/compute_ke_atom_eff.cpp
@@ -110,6 +110,6 @@ void ComputeKEAtomEff::compute_peratom()
 
 double ComputeKEAtomEff::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index 8baea0ac95..620a7eba21 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -319,6 +319,6 @@ void ComputeTempDeformEff::restore_bias_all()
 
 double ComputeTempDeformEff::memory_usage()
 {
-  double bytes = maxbias * sizeof(double);
+  double bytes = (double)maxbias * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp
index 645281d45a..1ca62f39d3 100644
--- a/src/USER-EFF/compute_temp_region_eff.cpp
+++ b/src/USER-EFF/compute_temp_region_eff.cpp
@@ -291,6 +291,6 @@ void ComputeTempRegionEff::restore_bias_all()
 
 double ComputeTempRegionEff::memory_usage()
 {
-  double bytes = maxbias * sizeof(double);
+  double bytes = (double)maxbias * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp
index 1a49a203d9..9c4ec9024d 100644
--- a/src/USER-EFF/fix_langevin_eff.cpp
+++ b/src/USER-EFF/fix_langevin_eff.cpp
@@ -15,7 +15,6 @@
    Contributing author: Andres Jaramillo-Botero
 ------------------------------------------------------------------------- */
 
-
 #include <cmath>
 
 #include "fix_langevin_eff.h"
diff --git a/src/USER-EFF/fix_temp_rescale_eff.cpp b/src/USER-EFF/fix_temp_rescale_eff.cpp
index b8a614ae6e..f796c7cb02 100644
--- a/src/USER-EFF/fix_temp_rescale_eff.cpp
+++ b/src/USER-EFF/fix_temp_rescale_eff.cpp
@@ -46,6 +46,7 @@ FixTempRescaleEff::FixTempRescaleEff(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = nevery;
   extscalar = 1;
+  ecouple_flag = 1;
 
   t_start = utils::numeric(FLERR,arg[4],false,lmp);
   t_stop = utils::numeric(FLERR,arg[5],false,lmp);
@@ -87,7 +88,6 @@ int FixTempRescaleEff::setmask()
 {
   int mask = 0;
   mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp
index 63c6c6f46a..2413a30635 100644
--- a/src/USER-EFF/pair_eff_cut.cpp
+++ b/src/USER-EFF/pair_eff_cut.cpp
@@ -1078,8 +1078,8 @@ void PairEffCut::min_x_set(int /*ignore*/)
 
 double PairEffCut::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp
index d1c6353c89..920a65a5d8 100644
--- a/src/USER-FEP/compute_fep.cpp
+++ b/src/USER-FEP/compute_fep.cpp
@@ -16,25 +16,25 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_fep.h"
-#include <cstring>
-#include <cmath>
 
-#include "comm.h"
-#include "update.h"
 #include "atom.h"
+#include "comm.h"
 #include "domain.h"
+#include "error.h"
+#include "fix.h"
 #include "force.h"
+#include "input.h"
+#include "kspace.h"
+#include "memory.h"
+#include "modify.h"
 #include "pair.h"
 #include "pair_hybrid.h"
-#include "kspace.h"
-#include "input.h"
-#include "fix.h"
-#include "modify.h"
-#include "variable.h"
 #include "timer.h"
-#include "memory.h"
-#include "error.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cstring>
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -89,20 +89,14 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) :
   while (iarg < narg) {
     if (strcmp(arg[iarg],"pair") == 0) {
       perturb[npert].which = PAIR;
-      int n = strlen(arg[iarg+1]) + 1;
-      perturb[npert].pstyle = new char[n];
-      strcpy(perturb[npert].pstyle,arg[iarg+1]);
-      n = strlen(arg[iarg+2]) + 1;
-      perturb[npert].pparam = new char[n];
-      strcpy(perturb[npert].pparam,arg[iarg+2]);
+      perturb[npert].pstyle = utils::strdup(arg[iarg+1]);
+      perturb[npert].pparam = utils::strdup(arg[iarg+2]);
       utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes,
                     perturb[npert].ilo,perturb[npert].ihi,error);
       utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes,
                     perturb[npert].jlo,perturb[npert].jhi,error);
-      if (strstr(arg[iarg+5],"v_") == arg[iarg+5]) {
-        n = strlen(&arg[iarg+5][2]) + 1;
-        perturb[npert].var = new char[n];
-        strcpy(perturb[npert].var,&arg[iarg+5][2]);
+      if (utils::strmatch(arg[iarg+5],"^v_")) {
+        perturb[npert].var = utils::strdup(arg[iarg+5]+2);
       } else error->all(FLERR,"Illegal variable in compute fep");
       npert++;
       iarg += 6;
@@ -114,10 +108,8 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) :
       } else error->all(FLERR,"Illegal atom argument in compute fep");
       utils::bounds(FLERR,arg[iarg+2],1,atom->ntypes,
                     perturb[npert].ilo,perturb[npert].ihi,error);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-        int n = strlen(&arg[iarg+3][2]) + 1;
-        perturb[npert].var = new char[n];
-        strcpy(perturb[npert].var,&arg[iarg+3][2]);
+      if (utils::strmatch(arg[iarg+3],"^v_")) {
+        perturb[npert].var = utils::strdup(arg[iarg+3]+2);
       } else error->all(FLERR,"Illegal variable in compute fep");
       npert++;
       iarg += 4;
diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index 48cc65fd8a..15c9622d6a 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -16,23 +16,24 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_adapt_fep.h"
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
-#include "group.h"
-#include "modify.h"
-#include "force.h"
-#include "pair.h"
-#include "pair_hybrid.h"
-#include "kspace.h"
+#include "error.h"
 #include "fix_store.h"
+#include "force.h"
+#include "group.h"
 #include "input.h"
-#include "variable.h"
-#include "respa.h"
+#include "kspace.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "pair.h"
+#include "pair_hybrid.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -88,30 +89,22 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
     if (strcmp(arg[iarg],"pair") == 0) {
       if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt/fep command");
       adapt[nadapt].which = PAIR;
-      int n = strlen(arg[iarg+1]) + 1;
-      adapt[nadapt].pstyle = new char[n];
-      strcpy(adapt[nadapt].pstyle,arg[iarg+1]);
-      n = strlen(arg[iarg+2]) + 1;
-      adapt[nadapt].pparam = new char[n];
-      strcpy(adapt[nadapt].pparam,arg[iarg+2]);
+      adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]);
+      adapt[nadapt].pparam = utils::strdup(arg[iarg+2]);
       utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes,
                     adapt[nadapt].ilo,adapt[nadapt].ihi,error);
       utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes,
                     adapt[nadapt].jlo,adapt[nadapt].jhi,error);
-      if (strstr(arg[iarg+5],"v_") == arg[iarg+5]) {
-        n = strlen(&arg[iarg+5][2]) + 1;
-        adapt[nadapt].var = new char[n];
-        strcpy(adapt[nadapt].var,&arg[iarg+5][2]);
+      if (utils::strmatch(arg[iarg+5],"^v_")) {
+        adapt[nadapt].var = utils::strdup(arg[iarg+5]+2);
       } else error->all(FLERR,"Illegal fix adapt/fep command");
       nadapt++;
       iarg += 6;
     } else if (strcmp(arg[iarg],"kspace") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt/fep command");
       adapt[nadapt].which = KSPACE;
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        adapt[nadapt].var = new char[n];
-        strcpy(adapt[nadapt].var,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        adapt[nadapt].var = utils::strdup(arg[iarg+1]+2);
       } else error->all(FLERR,"Illegal fix adapt/fep command");
       nadapt++;
       iarg += 2;
@@ -127,10 +120,8 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
       } else error->all(FLERR,"Illegal fix adapt/fep command");
       utils::bounds(FLERR,arg[iarg+2],1,atom->ntypes,
                     adapt[nadapt].ilo,adapt[nadapt].ihi,error);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-        int n = strlen(&arg[iarg+3][2]) + 1;
-        adapt[nadapt].var = new char[n];
-        strcpy(adapt[nadapt].var,&arg[iarg+3][2]);
+      if (utils::strmatch(arg[iarg+3],"^v_")) {
+        adapt[nadapt].var = utils::strdup(arg[iarg+3]+2);
       } else error->all(FLERR,"Illegal fix adapt/fep command");
       nadapt++;
       iarg += 4;
@@ -223,20 +214,10 @@ void FixAdaptFEP::post_constructor()
   id_fix_diam = nullptr;
   id_fix_chg = nullptr;
 
-  char **newarg = new char*[6];
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "STORE";
-  newarg[3] = (char *) "peratom";
-  newarg[4] = (char *) "1";
-  newarg[5] = (char *) "1";
-
   if (diamflag) {
-    int n = strlen(id) + strlen("_FIX_STORE_DIAM") + 1;
-    id_fix_diam = new char[n];
-    strcpy(id_fix_diam,id);
-    strcat(id_fix_diam,"_FIX_STORE_DIAM");
-    newarg[0] = id_fix_diam;
-    modify->add_fix(6,newarg);
+    auto cmd = fmt::format("{}_FIX_STORE_DIAM {} STORE peratom 1 1",
+                           group->names[igroup]);
+    modify->add_fix(cmd);
     fix_diam = (FixStore *) modify->fix[modify->nfix-1];
 
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
@@ -254,12 +235,9 @@ void FixAdaptFEP::post_constructor()
   }
 
   if (chgflag) {
-    int n = strlen(id) + strlen("_FIX_STORE_CHG") + 1;
-    id_fix_chg = new char[n];
-    strcpy(id_fix_chg,id);
-    strcat(id_fix_chg,"_FIX_STORE_CHG");
-    newarg[0] = id_fix_chg;
-    modify->add_fix(6,newarg);
+    auto cmd = fmt::format("{}_FIX_STORE_CHG {} STORE peratom 1 1",
+                           group->names[igroup]);
+    modify->add_fix(cmd);
     fix_chg = (FixStore *) modify->fix[modify->nfix-1];
 
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
@@ -275,8 +253,6 @@ void FixAdaptFEP::post_constructor()
       }
     }
   }
-
-  delete [] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
index 0cc21f73a8..f397328f9c 100644
--- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
@@ -588,8 +588,8 @@ void *PairLJCutTIP4PLongSoft::extract(const char *str, int &dim)
 
 double PairLJCutTIP4PLongSoft::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h
index f5be4de0b0..3a8d5a777f 100644
--- a/src/USER-FEP/pair_morse_soft.h
+++ b/src/USER-FEP/pair_morse_soft.h
@@ -29,7 +29,7 @@ namespace LAMMPS_NS {
 
 class PairMorseSoft : public PairMorse {
  public:
-  PairMorseSoft(class LAMMPS *lmp) : PairMorse(lmp) {};
+  PairMorseSoft(class LAMMPS *lmp) : PairMorse(lmp), lambda(nullptr) {};
   virtual ~PairMorseSoft();
   virtual void compute(int, int);
 
diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp
index 216276ebf1..caecb36d99 100644
--- a/src/USER-FEP/pair_tip4p_long_soft.cpp
+++ b/src/USER-FEP/pair_tip4p_long_soft.cpp
@@ -510,8 +510,8 @@ void *PairTIP4PLongSoft::extract(const char *str, int &dim)
 
 double PairTIP4PLongSoft::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 31bd63160f..6c7e108ca6 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -318,8 +318,7 @@ void FixIntel::init()
   _zero_master = 0;
 
   if (_pair_hybrid_flag && _hybrid_nonpair)
-    if (_pair_hybrid_flag > 1 || force->newton_pair == 0)
-      _pair_hybrid_zero = 1;
+    _pair_hybrid_zero = 1;
   _hybrid_nonpair = 0;
 
   _pair_intel_count = 0;
diff --git a/src/USER-INTEL/npair_skip_intel.cpp b/src/USER-INTEL/npair_skip_intel.cpp
index 4f6648ddc1..53900f116f 100644
--- a/src/USER-INTEL/npair_skip_intel.cpp
+++ b/src/USER-INTEL/npair_skip_intel.cpp
@@ -55,8 +55,8 @@ void NPairSkipIntel::copy_neighbor_info()
 {
   NPair::copy_neighbor_info();
   if (_full_props) delete []_full_props;
-  _full_props = new int[neighbor->nlist];
-  for (int i = 0; i < neighbor->nlist; i++)
+  _full_props = new int[neighbor->nrequest];
+  for (int i = 0; i < neighbor->nrequest; i++)
     _full_props[i] = neighbor->requests[i]->full;
 }
 
diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp
index 6e836dd3b3..c91066e314 100644
--- a/src/USER-INTEL/pppm_intel.cpp
+++ b/src/USER-INTEL/pppm_intel.cpp
@@ -979,16 +979,16 @@ double PPPMIntel::memory_usage()
 {
   double bytes = PPPM::memory_usage();
   if ((comm->nthreads > 1) && !_use_lrt) {
-    bytes += (comm->nthreads - 1) * (ngrid + INTEL_P3M_ALIGNED_MAXORDER) *
+    bytes += (double)(comm->nthreads - 1) * (ngrid + INTEL_P3M_ALIGNED_MAXORDER) *
       sizeof(FFT_SCALAR);
   }
   if (differentiation_flag == 1) {
-    bytes += 3 * nmax * sizeof(FFT_SCALAR);
+    bytes += (double)3 * nmax * sizeof(FFT_SCALAR);
   }
   if (_use_table) {
-    bytes += rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
+    bytes += (double)rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
     if (differentiation_flag == 1) {
-      bytes += rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
+      bytes += (double)rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
     }
   }
   return bytes;
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index 88eb54593a..2d94a90246 100644
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -32,7 +32,6 @@
 #include "error.h"
 #include "fix_lb_fluid.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -48,7 +47,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
   time_integrate = 1;
   rigid_flag = 1;
   create_attribute = 1;
-  virial_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   thermo_virial = 1;
 
   // perform initial allocation of atom-based arrays
@@ -737,8 +736,7 @@ void FixLbRigidPCSphere::setup(int vflag)
 
   // virial setup before call to set_v
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // Set the velocities
   set_v();
@@ -938,14 +936,11 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
   }
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   set_xv();
-
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void FixLbRigidPCSphere::final_integrate()
@@ -1188,8 +1183,6 @@ void FixLbRigidPCSphere::set_v()
 
       v_tally(1,&i,1.0,vr);
     }
-
-
   }
 
 }
@@ -1310,11 +1303,9 @@ void FixLbRigidPCSphere::set_xv()
 
       v_tally(1,&i,1.0,vr);
     }
-
   }
-
-
 }
+
 /* ----------------------------------------------------------------------
    remap xcm of each rigid body back into periodic simulation box
    done during pre_neighbor so will be after call to pbc()
@@ -1430,9 +1421,9 @@ int FixLbRigidPCSphere::dof(int igroup)
 double FixLbRigidPCSphere::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);
-  bytes += nmax*3 * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
+  double bytes = (double)nmax * sizeof(int);
+  bytes += (double)nmax*3 * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
 
   return bytes;
 }
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 229dfd2433..5d5bdea156 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -330,10 +330,10 @@ double FixNVEManifoldRattle::memory_usage()
 {
   double bytes = 0.0;
 
-  bytes += sizeof(statistics);
-  bytes += sizeof(*ptr_m) + sizeof(ptr_m);
-  bytes += nvars*sizeof(double) + sizeof(double*);
-  bytes += nvars*( sizeof(char*) + 3*sizeof(int) );
+  bytes += (double)sizeof(statistics);
+  bytes += (double)sizeof(*ptr_m) + sizeof(ptr_m);
+  bytes += (double)nvars*sizeof(double) + sizeof(double*);
+  bytes += (double)nvars*( sizeof(char*) + 3*sizeof(int) );
   return bytes;
 }
 
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index 9ac81aafb0..310dae8725 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -402,7 +402,7 @@ void FixNVTManifoldRattle::reset_dt()
 double FixNVTManifoldRattle::memory_usage()
 {
   double bytes = FixNVEManifoldRattle::memory_usage();
-  bytes += (4*mtchain+1)*sizeof(double);
+  bytes += (double)(4*mtchain+1)*sizeof(double);
 
   return bytes;
 }
diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp
index d0fb8a0463..b9738f779d 100644
--- a/src/USER-MEAMC/pair_meamc.cpp
+++ b/src/USER-MEAMC/pair_meamc.cpp
@@ -803,8 +803,8 @@ void PairMEAMC::unpack_reverse_comm(int n, int *list, double *buf)
 double PairMEAMC::memory_usage()
 {
   double bytes = 11 * meam_inst->nmax * sizeof(double);
-  bytes += (3 + 6 + 10 + 3 + 3 + 3) * meam_inst->nmax * sizeof(double);
-  bytes += 3 * meam_inst->maxneigh * sizeof(double);
+  bytes += (double)(3 + 6 + 10 + 3 + 3 + 3) * meam_inst->nmax * sizeof(double);
+  bytes += (double)3 * meam_inst->maxneigh * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.cpp b/src/USER-MESODPD/compute_edpd_temp_atom.cpp
index e7ab79d550..383b5676c1 100644
--- a/src/USER-MESODPD/compute_edpd_temp_atom.cpp
+++ b/src/USER-MESODPD/compute_edpd_temp_atom.cpp
@@ -91,6 +91,6 @@ void ComputeEDPDTempAtom::compute_peratom()
 
 double ComputeEDPDTempAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp
index e4f015db3e..d616dfca4d 100644
--- a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp
+++ b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp
@@ -94,6 +94,6 @@ void ComputeTDPDCCAtom::compute_peratom()
 
 double ComputeTDPDCCAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-MESONT/compute_mesont.cpp b/src/USER-MESONT/compute_mesont.cpp
index e78747697e..a20ed32f26 100644
--- a/src/USER-MESONT/compute_mesont.cpp
+++ b/src/USER-MESONT/compute_mesont.cpp
@@ -151,6 +151,6 @@ void ComputeMesoNT::unpack_reverse_comm(int n, int *list, double *buf) {
 ------------------------------------------------------------------------- */
 
 double ComputeMesoNT::memory_usage() {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-MISC/angle_gaussian.cpp b/src/USER-MISC/angle_gaussian.cpp
index 2150ef7a4b..ad311fdb5d 100644
--- a/src/USER-MISC/angle_gaussian.cpp
+++ b/src/USER-MISC/angle_gaussian.cpp
@@ -32,7 +32,9 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-AngleGaussian::AngleGaussian(LAMMPS *lmp) : Angle(lmp)
+AngleGaussian::AngleGaussian(LAMMPS *lmp)
+  : Angle(lmp), nterms(nullptr), angle_temperature(nullptr),
+    alpha(nullptr), width(nullptr), theta0(nullptr)
 {
 }
 
@@ -45,9 +47,9 @@ AngleGaussian::~AngleGaussian()
     memory->destroy(nterms);
     memory->destroy(angle_temperature);
     for (int i = 1; i <= atom->nangletypes; i++) {
-      if (alpha[i]) delete [] alpha[i];
-      if (width[i]) delete [] width[i];
-      if (theta0[i]) delete [] theta0[i];
+      delete [] alpha[i];
+      delete [] width[i];
+      delete [] theta0[i];
     }
     delete [] alpha;
     delete [] width;
@@ -180,11 +182,9 @@ void AngleGaussian::allocate()
   alpha = new double *[n+1];
   width = new double *[n+1];
   theta0 = new double *[n+1];
-  for (int i = 1; i <= n; i++) {
-    alpha[i] = 0;
-    width[i] = 0;
-    theta0[i] = 0;
-  }
+  memset(alpha,0,sizeof(double)*(n+1));
+  memset(width,0,sizeof(double)*(n+1));
+  memset(theta0,0,sizeof(double)*(n+1));
 
   memory->create(setflag,n+1,"angle:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
@@ -214,8 +214,11 @@ void AngleGaussian::coeff(int narg, char **arg)
   for (int i = ilo; i <= ihi; i++) {
     angle_temperature[i] = angle_temperature_one;
     nterms[i] = n;
+    delete[] alpha[i];
     alpha[i] = new double [n];
+    delete[] width[i];
     width[i] = new double [n];
+    delete[] theta0[i];
     theta0[i] = new double [n];
     for (int j = 0; j < n; j++) {
       alpha[i][j] = utils::numeric(FLERR,arg[3+3*j],false,lmp);
diff --git a/src/USER-MISC/bond_gaussian.cpp b/src/USER-MISC/bond_gaussian.cpp
index dcb8d7a4ad..e6460d808e 100644
--- a/src/USER-MISC/bond_gaussian.cpp
+++ b/src/USER-MISC/bond_gaussian.cpp
@@ -31,7 +31,9 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-BondGaussian::BondGaussian(LAMMPS *lmp) : Bond(lmp)
+BondGaussian::BondGaussian(LAMMPS *lmp)
+  : Bond(lmp), nterms(nullptr), bond_temperature(nullptr),
+    alpha(nullptr), width(nullptr), r0(nullptr)
 {
   reinitflag = 1;
 }
@@ -45,9 +47,9 @@ BondGaussian::~BondGaussian()
     memory->destroy(nterms);
     memory->destroy(bond_temperature);
     for (int i = 1; i <= atom->nbondtypes; i++) {
-      if (alpha[i]) delete [] alpha[i];
-      if (width[i]) delete [] width[i];
-      if (r0[i]) delete [] r0[i];
+      delete [] alpha[i];
+      delete [] width[i];
+      delete [] r0[i];
     }
     delete [] alpha;
     delete [] width;
@@ -136,11 +138,9 @@ void BondGaussian::allocate()
   alpha = new double *[n+1];
   width = new double *[n+1];
   r0 = new double *[n+1];
-  for (int i = 1; i <= n; i++) {
-    alpha[i] = 0;
-    width[i] = 0;
-    r0[i] = 0;
-  }
+  memset(alpha,0,sizeof(double)*(n+1));
+  memset(width,0,sizeof(double)*(n+1));
+  memset(r0,0,sizeof(double)*(n+1));
 
   memory->create(setflag,n+1,"bond:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
@@ -168,8 +168,11 @@ void BondGaussian::coeff(int narg, char **arg)
   for (int i = ilo; i <= ihi; i++) {
     bond_temperature[i] = bond_temp_one;
     nterms[i] = n;
+    delete[] alpha[i];
     alpha[i] = new double [n];
+    delete[] width[i];
     width[i] = new double [n];
+    delete[] r0[i];
     r0[i] = new double [n];
     for (int j = 0; j < n; j++) {
       alpha[i][j] = utils::numeric(FLERR,arg[3+3*j],false,lmp);
diff --git a/src/USER-MISC/compute_ackland_atom.cpp b/src/USER-MISC/compute_ackland_atom.cpp
index 6bebbc2c64..d4c5317c5c 100644
--- a/src/USER-MISC/compute_ackland_atom.cpp
+++ b/src/USER-MISC/compute_ackland_atom.cpp
@@ -462,6 +462,6 @@ void ComputeAcklandAtom::select2(int k, int n, double *arr, int *iarr)
 
 double ComputeAcklandAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp
index 7928599805..337bf271c4 100644
--- a/src/USER-MISC/compute_cnp_atom.cpp
+++ b/src/USER-MISC/compute_cnp_atom.cpp
@@ -323,8 +323,8 @@ void ComputeCNPAtom::compute_peratom()
 
 double ComputeCNPAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(int);
-  bytes += nmax * MAXNEAR * sizeof(int);
-  bytes += nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(int);
+  bytes += (double)nmax * MAXNEAR * sizeof(int);
+  bytes += (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp
index a67f4952a9..8220abebc4 100644
--- a/src/USER-MISC/compute_hma.cpp
+++ b/src/USER-MISC/compute_hma.cpp
@@ -497,6 +497,6 @@ void ComputeHMA::set_arrays(int i)
 
 double ComputeHMA::memory_usage()
 {
-  double bytes = nmax * 3 * sizeof(double);
+  double bytes = (double)nmax * 3 * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index da37a5639b..99cda02b74 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -294,6 +294,6 @@ void ComputeTempRotate::restore_bias_all()
 
 double ComputeTempRotate::memory_usage()
 {
-  double bytes = maxbias * sizeof(double);
+  double bytes = (double)maxbias * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp
index 7ca8260bfe..bdc95e07aa 100644
--- a/src/USER-MISC/dihedral_fourier.cpp
+++ b/src/USER-MISC/dihedral_fourier.cpp
@@ -50,11 +50,11 @@ DihedralFourier::~DihedralFourier()
     memory->destroy(nterms);
 
     for (int i=1; i<= atom->ndihedraltypes; i++) {
-      if (k[i]) delete [] k[i];
-      if (multiplicity[i]) delete [] multiplicity[i];
-      if (shift[i]) delete [] shift[i];
-      if (cos_shift[i]) delete [] cos_shift[i];
-      if (sin_shift[i]) delete [] sin_shift[i];
+      delete [] k[i];
+      delete [] multiplicity[i];
+      delete [] shift[i];
+      delete [] cos_shift[i];
+      delete [] sin_shift[i];
     }
     delete [] k;
     delete [] multiplicity;
@@ -279,8 +279,8 @@ void DihedralFourier::allocate()
   cos_shift = new double * [n+1];
   sin_shift = new double * [n+1];
   for (int i = 1; i <= n; i++) {
-    k[i] = shift[i] = cos_shift[i] = sin_shift[i] = 0;
-    multiplicity[i] = 0;
+    k[i] = shift[i] = cos_shift[i] = sin_shift[i] = nullptr;
+    multiplicity[i] = nullptr;
   }
 
   memory->create(setflag,n+1,"dihedral:setflag");
@@ -317,6 +317,11 @@ void DihedralFourier::coeff(int narg, char **arg)
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     nterms[i] = nterms_one;
+    delete[] k[i];
+    delete[] multiplicity[i];
+    delete[] shift[i];
+    delete[] cos_shift[i];
+    delete[] sin_shift[i];
     k[i] = new double [nterms_one];
     multiplicity[i] = new int [nterms_one];
     shift[i] = new double [nterms_one];
diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp
index 03f235b166..e847766bc5 100644
--- a/src/USER-MISC/dihedral_nharmonic.cpp
+++ b/src/USER-MISC/dihedral_nharmonic.cpp
@@ -38,6 +38,7 @@ using namespace LAMMPS_NS;
 DihedralNHarmonic::DihedralNHarmonic(LAMMPS *lmp) : Dihedral(lmp)
 {
   writedata = 1;
+  a = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -47,7 +48,7 @@ DihedralNHarmonic::~DihedralNHarmonic()
   if (allocated) {
     memory->destroy(setflag);
     for (int i = 1; i <= atom->ndihedraltypes; i++)
-      if (a[i]) delete [] a[i];
+      delete [] a[i];
     delete [] a;
     delete [] nterms;
   }
@@ -181,15 +182,14 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
     // p = sum (i=1,n) a_i * c**(i-1)
     // pd = dp/dc
 
-    c_ = c;
-    p = this->a[type][0];
-    pd = this->a[type][1];
-    for (int i = 1; i < nterms[type]-1; i++) {
-      p += c_ * this->a[type][i];
-      pd += c_ * static_cast<double>(i+1) * this->a[type][i+1];
+    c_ = 1.0;
+    p = a[type][0];
+    pd = 0.0;
+    for (int i = 1; i < nterms[type]; i++) {
+      pd += c_ * i * a[type][i];
       c_ *= c;
+      p += c_ * a[type][i];
     }
-    p += c_ * this->a[type][nterms[type]-1];
 
     if (eflag) edihedral = p;
 
@@ -263,7 +263,7 @@ void DihedralNHarmonic::allocate()
 
   nterms = new int[n+1];
   a = new double *[n+1];
-  for (int i = 1; i <= n; i++) a[i] = 0;
+  for (int i = 1; i <= n; i++) a[i] = nullptr;
 
   memory->create(setflag,n+1,"dihedral:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
@@ -275,7 +275,7 @@ void DihedralNHarmonic::allocate()
 
 void DihedralNHarmonic::coeff(int narg, char **arg)
 {
-  if (narg < 4 ) error->all(FLERR,"Incorrect args for dihedral coefficients");
+  if (narg < 3) error->all(FLERR,"Incorrect args for dihedral coefficients");
 
   int n = utils::inumeric(FLERR,arg[1],false,lmp);
   if (narg != n + 2)
@@ -288,6 +288,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg)
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
+    delete[] a[i];
     a[i] = new double [n];
     nterms[i] = n;
     for (int j = 0; j < n; j++) {
diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp
index eba7348f21..b19f51a10b 100644
--- a/src/USER-MISC/fix_addtorque.cpp
+++ b/src/USER-MISC/fix_addtorque.cpp
@@ -17,17 +17,18 @@
 
 #include "fix_addtorque.h"
 
-#include <cstring>
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
 #include "domain.h"
-#include "respa.h"
-#include "input.h"
-#include "variable.h"
 #include "error.h"
-#include "group.h"
 #include "force.h"
+#include "group.h"
+#include "input.h"
+#include "modify.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -47,32 +48,27 @@ FixAddTorque::FixAddTorque(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
+  energy_global_flag = 1;
   dynamic_group_allow = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
 
   xstr = ystr = zstr = nullptr;
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    xstr = new char[n];
-    strcpy(xstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    xstr = utils::strdup(arg[3]+2);
   } else {
     xvalue = utils::numeric(FLERR,arg[3],false,lmp);
     xstyle = CONSTANT;
   }
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(&arg[4][2]) + 1;
-    ystr = new char[n];
-    strcpy(ystr,&arg[4][2]);
+  if (utils::strmatch(arg[4],"^v_")) {
+    ystr = utils::strdup(arg[4]+2);
   } else {
     yvalue = utils::numeric(FLERR,arg[4],false,lmp);
     ystyle = CONSTANT;
   }
-  if (strstr(arg[5],"v_") == arg[5]) {
-    int n = strlen(&arg[5][2]) + 1;
-    zstr = new char[n];
-    strcpy(zstr,&arg[5][2]);
+  if (utils::strmatch(arg[5],"^v_")) {
+    zstr = utils::strdup(arg[5]+2);
   } else {
     zvalue = utils::numeric(FLERR,arg[5],false,lmp);
     zstyle = CONSTANT;
@@ -97,7 +93,6 @@ int FixAddTorque::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp
index a9c8228871..deeec0f1c7 100644
--- a/src/USER-MISC/fix_ave_correlate_long.cpp
+++ b/src/USER-MISC/fix_ave_correlate_long.cpp
@@ -23,6 +23,7 @@
 
 #include "fix_ave_correlate_long.h"
 
+#include "arg_info.h"
 #include "citeme.h"
 #include "compute.h"
 #include "error.h"
@@ -39,13 +40,8 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{COMPUTE,FIX,VARIABLE};
 enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-
 static const char cite_fix_ave_correlate_long[] =
 "fix ave/correlate/long command:\n\n"
 "@Article{Ramirez10,\n"
@@ -85,33 +81,18 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg):
 
   int iarg = 5;
   while (iarg < narg) {
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-        strncmp(arg[iarg],"f_",2) == 0 ||
-        strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+    ArgInfo argi(arg[iarg]);
+    if (argi.get_type() == ArgInfo::NONE) break;
+    if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
+      error->all(FLERR,"Illegal fix ave/correlate/long command");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal fix ave/correlate/long command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
+    which[nvalues] = argi.get_type();
+    argindex[nvalues] = argi.get_index1();
+    ids[nvalues] = argi.copy_name();
 
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
-      delete [] suffix;
-
-      nvalues++;
-      iarg++;
-    } else break;
+    nvalues++;
+    iarg++;
   }
 
   // optional args
@@ -207,7 +188,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg):
     error->all(FLERR,"Illegal fix ave/correlate/long command");
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/correlate/long does not exist");
@@ -221,7 +202,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg):
         error->all(FLERR,"Fix ave/correlate/long compute vector "
                    "is accessed out-of-range");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/correlate/long does not exist");
@@ -236,7 +217,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg):
         error->all(FLERR,"Fix for fix ave/correlate/long "
                    "not computed at compatible time");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/correlate/long does not exist");
@@ -380,19 +361,19 @@ void FixAveCorrelateLong::init()
   // set current indices for all computes,fixes,variables
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/correlate/long does not exist");
       value2index[i] = icompute;
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/correlate/long does not exist");
       value2index[i] = ifix;
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/correlate/long does not exist");
@@ -444,26 +425,26 @@ void FixAveCorrelateLong::end_of_step()
 
     // invoke compute if not previously invoked
 
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[m];
 
       if (argindex[i] == 0) {
-        if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
           compute->compute_scalar();
-          compute->invoked_flag |= INVOKED_SCALAR;
+          compute->invoked_flag |= Compute::INVOKED_SCALAR;
         }
         scalar = compute->scalar;
       } else {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         scalar = compute->vector[argindex[i]-1];
       }
 
     // access fix fields, guaranteed to be ready
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       if (argindex[i] == 0)
         scalar = modify->fix[m]->compute_scalar();
       else
@@ -471,7 +452,7 @@ void FixAveCorrelateLong::end_of_step()
 
     // evaluate equal-style variable
 
-    } else if (which[i] == VARIABLE)
+    } else if (which[i] == ArgInfo::VARIABLE)
       scalar = input->variable->compute_equal(m);
 
     values[i] = scalar;
@@ -721,8 +702,8 @@ double FixAveCorrelateLong::memory_usage() {
   //    f:              npair x numcorrelators x p
   double bytes = (4*npair*numcorrelators*p + 2*npair*numcorrelators
                   + numcorrelators*p)*sizeof(double)
-    + numcorrelators*p*sizeof(unsigned long int)
-    + 2*numcorrelators*sizeof(unsigned int);
+    + (double)numcorrelators*p*sizeof(unsigned long int)
+    + 2.0*numcorrelators*sizeof(unsigned int);
   return bytes;
 }
 
diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp
index 061d5f4559..eb9f033afc 100644
--- a/src/USER-MISC/fix_ffl.cpp
+++ b/src/USER-MISC/fix_ffl.cpp
@@ -46,20 +46,17 @@ enum {NO_FLIP, FLIP_RESCALE, FLIP_HARD, FLIP_SOFT};
 
 /* syntax for fix_ffl:
  * fix nfix id-group ffl tau Tstart Tstop seed [flip_type]
- *
  *                                                                        */
 
 /* ---------------------------------------------------------------------- */
 
-
-FixFFL::FixFFL(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg) {
-
-
+FixFFL::FixFFL(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+{
   if (narg < 7)
     error->all(FLERR,"Illegal fix ffl command. Expecting: fix <fix-ID>"
                " <group-ID> ffl <tau> <Tstart> <Tstop> <seed>  ");
 
+  ecouple_flag = 1;
   restart_peratom = 1;
   time_integrate = 1;
   scalar_flag = 1;
@@ -121,7 +118,6 @@ FixFFL::FixFFL(LAMMPS *lmp, int narg, char **arg) :
   energy = 0.0;
 }
 
-
 /* --- Frees up memory used by temporaries and buffers ------------------ */
 
 FixFFL::~FixFFL() {
@@ -139,14 +135,10 @@ FixFFL::~FixFFL() {
 
 int FixFFL::setmask() {
   int mask = 0;
-
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
-  mask |= THERMO_ENERGY;
-
-
   return mask;
 }
 
@@ -181,12 +173,8 @@ void FixFFL::init_ffl() {
 
   c1 = exp ( - gamma * 0.5 * dtv );
   c2 = sqrt( (1.0 - c1*c1)* kT ); //without the mass term
-
-
 }
 
-
-
 /* ---------------------------------------------------------------------- */
 
 void FixFFL::setup(int vflag) {
@@ -199,6 +187,8 @@ void FixFFL::setup(int vflag) {
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 void FixFFL::ffl_integrate() {
   double **v = atom->v;
   double *rmass = atom->rmass, smi, ismi;
@@ -287,9 +277,10 @@ void FixFFL::ffl_integrate() {
   }
 
   energy += deltae*0.5*force->mvv2e;
-
 }
 
+/* ---------------------------------------------------------------------- */
+
 void FixFFL::initial_integrate(int /* vflag */) {
   double dtfm;
 
@@ -333,6 +324,8 @@ void FixFFL::initial_integrate(int /* vflag */) {
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 void FixFFL::final_integrate() {
   double dtfm;
 
@@ -381,6 +374,7 @@ void FixFFL::final_integrate() {
   }
 
 }
+
 /* ---------------------------------------------------------------------- */
 
 void FixFFL::initial_integrate_respa(int vflag, int ilevel, int /* iloop */) {
@@ -398,6 +392,8 @@ void FixFFL::initial_integrate_respa(int vflag, int ilevel, int /* iloop */) {
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 void FixFFL::final_integrate_respa(int ilevel, int /* iloop */) {
 
   dtv = step_respa[ilevel];
@@ -407,6 +403,7 @@ void FixFFL::final_integrate_respa(int ilevel, int /* iloop */) {
   if (ilevel==nlevels_respa-1) ffl_integrate();
 }
 
+/* ---------------------------------------------------------------------- */
 
 double FixFFL::compute_scalar() {
 
@@ -429,7 +426,6 @@ void *FixFFL::extract(const char *str, int &dim) {
   return nullptr;
 }
 
-
 /* ----------------------------------------------------------------------
    Called when a change to the target temperature is requested mid-run
 ------------------------------------------------------------------------- */
@@ -455,11 +451,10 @@ void FixFFL::reset_dt() {
 ------------------------------------------------------------------------- */
 
 double FixFFL::memory_usage() {
-  double bytes = atom->nmax*(3*2)*sizeof(double);
+  double bytes = (double)atom->nmax*(3*2)*sizeof(double);
   return bytes;
 }
 
-
 /* ----------------------------------------------------------------------
    allocate local atom-based arrays
 ------------------------------------------------------------------------- */
diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp
index 4f1feeaa6c..38b22c1189 100644
--- a/src/USER-MISC/fix_filter_corotate.cpp
+++ b/src/USER-MISC/fix_filter_corotate.cpp
@@ -1810,17 +1810,17 @@ double FixFilterCorotate::memory_usage()
 {
   double bytes = 0;
   //GROW:
-  bytes += 3*sizeof(double) + 5*sizeof(tagint) + 5*sizeof(int);
+  bytes += (double)3*sizeof(double) + 5*sizeof(tagint) + 5*sizeof(int);
   //clist
-  bytes += 13*atom->nlocal*sizeof(int);
-  bytes += 15*16*nlocal*sizeof(double);
+  bytes += (double)13*atom->nlocal*sizeof(int);
+  bytes += (double)15*16*nlocal*sizeof(double);
 
   //fixed:
   int nb = atom->nbondtypes+1;
   int na = atom->nangletypes+1;
   int nt = atom->ntypes+1;
-  bytes += (nb+na+nt)*sizeof(int);
-  bytes += (nt-1+nb+na+15*15+18+10*15)*sizeof(double);
+  bytes += (double)(nb+na+nt)*sizeof(int);
+  bytes += (double)(nt-1+nb+na+15*15+18+10*15)*sizeof(double);
 
   return bytes;
 }
diff --git a/src/USER-MISC/fix_flow_gauss.cpp b/src/USER-MISC/fix_flow_gauss.cpp
index b1b4174352..3c913f8039 100644
--- a/src/USER-MISC/fix_flow_gauss.cpp
+++ b/src/USER-MISC/fix_flow_gauss.cpp
@@ -46,6 +46,8 @@ static const char cite_flow_gauss[] =
   "pages = {189--207}\n"
   "}\n\n";
 
+/* ---------------------------------------------------------------------- */
+
 FixFlowGauss::FixFlowGauss(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
@@ -61,6 +63,7 @@ FixFlowGauss::FixFlowGauss(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 1;
   extvector = 1;
   size_vector = 3;
+  energy_global_flag = 1;
   global_freq = 1;    //data available every timestep
   respa_level_support = 1;
   //default respa level=outermost level is set in init()
@@ -79,6 +82,7 @@ FixFlowGauss::FixFlowGauss(LAMMPS *lmp, int narg, char **arg) :
   }
 
   // by default, do not compute work done
+
   workflag=0;
 
   // process optional keyword
@@ -109,7 +113,6 @@ int FixFlowGauss::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }
@@ -133,11 +136,12 @@ void FixFlowGauss::init()
    ------------------------------------------------------------------------- */
 void FixFlowGauss::setup(int vflag)
 {
-  //need to compute work done if set fix_modify energy yes
-  if (thermo_energy)
-    workflag=1;
+  // need to compute work done if fix_modify energy yes is set
+
+  if (thermo_energy) workflag = 1;
+
+  // get total mass of group
 
-  //get total mass of group
   mTot=group->mass(igroup);
   if (mTot <= 0.0)
     error->all(FLERR,"Invalid group mass in fix flow/gauss");
@@ -154,6 +158,7 @@ void FixFlowGauss::setup(int vflag)
 /* ----------------------------------------------------------------------
    this is where Gaussian dynamics constraint is applied
    ------------------------------------------------------------------------- */
+
 void FixFlowGauss::post_force(int /*vflag*/)
 {
   double **f   = atom->f;
@@ -218,9 +223,10 @@ void FixFlowGauss::post_force(int /*vflag*/)
     MPI_Allreduce(&peAdded,&pe_tmp,1,MPI_DOUBLE,MPI_SUM,world);
     pe_tot += pe_tmp;
   }
-
 }
 
+/* ---------------------------------------------------------------------- */
+
 void FixFlowGauss::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
@@ -230,6 +236,7 @@ void FixFlowGauss::post_force_respa(int vflag, int ilevel, int /*iloop*/)
    negative of work done by this fix
    This is only computed if requested, either with fix_modify energy yes, or with the energy keyword. Otherwise returns 0.
    ------------------------------------------------------------------------- */
+
 double FixFlowGauss::compute_scalar()
 {
   return -pe_tot*dt;
diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp
index e091c3d80e..a83ab0f9ce 100644
--- a/src/USER-MISC/fix_gle.cpp
+++ b/src/USER-MISC/fix_gle.cpp
@@ -30,7 +30,6 @@
 #include "memory.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -186,6 +185,8 @@ void MatrixExp(int n, const double* M, double* EM, int j=8, int k=8)
 }
 }
 
+/* ---------------------------------------------------------------------- */
+
 FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
@@ -193,6 +194,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix gle command. Expecting: fix <fix-ID>"
                " <group-ID> gle <ns> <Tstart> <Tstop> <seed> <Amatrix>");
 
+  ecouple_flag = 1;
   restart_peratom = 1;
   time_integrate = 1;
 
@@ -395,9 +397,6 @@ int FixGLE::setmask()
   mask |= FINAL_INTEGRATE;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
-  mask |= THERMO_ENERGY;
-
-
   return mask;
 }
 
@@ -499,7 +498,6 @@ void FixGLE::init_gles()
   return;
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void FixGLE::setup(int vflag)
@@ -513,6 +511,8 @@ void FixGLE::setup(int vflag)
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 void FixGLE::gle_integrate()
 {
   double **v = atom->v;
@@ -762,7 +762,7 @@ void FixGLE::reset_dt()
 
 double FixGLE::memory_usage()
 {
-  double bytes = atom->nmax*(3*ns+2*3*(ns+1))*sizeof(double);
+  double bytes = (double)atom->nmax*(3*ns+2*3*(ns+1))*sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-MISC/fix_imd.cpp b/src/USER-MISC/fix_imd.cpp
index 0da5b29b62..8796de289e 100644
--- a/src/USER-MISC/fix_imd.cpp
+++ b/src/USER-MISC/fix_imd.cpp
@@ -919,7 +919,7 @@ void FixIMD::post_force(int /*vflag*/)
 
           if (imd_forces < length) { /* grow holding space for forces, if needed. */
             memory->destroy(force_buf);
-            force_buf = (void *) memory->smalloc(length*size_one,
+            force_buf = (void *) memory->smalloc((bigint)length*size_one,
                                                  "imd:force_buf");
           }
           imd_forces = length;
@@ -960,7 +960,7 @@ void FixIMD::post_force(int /*vflag*/)
       if (old_imd_forces < imd_forces) { /* grow holding space for forces, if needed. */
         if (force_buf != nullptr)
           memory->sfree(force_buf);
-        force_buf = memory->smalloc(imd_forces*size_one, "imd:force_buf");
+        force_buf = memory->smalloc((bigint)imd_forces*size_one, "imd:force_buf");
       }
     }
     MPI_Bcast(force_buf, imd_forces*size_one, MPI_BYTE, 0, world);
diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp
index cb7ca713a1..5d51114262 100644
--- a/src/USER-MISC/fix_npt_cauchy.cpp
+++ b/src/USER-MISC/fix_npt_cauchy.cpp
@@ -61,6 +61,7 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 4) error->all(FLERR,"Illegal fix npt/cauchy command");
 
   dynamic_group_allow = 1;
+  ecouple_flag = 1;
   time_integrate = 1;
   scalar_flag = 1;
   vector_flag = 1;
@@ -686,7 +687,6 @@ int FixNPTCauchy::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  mask |= THERMO_ENERGY;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
   if (pre_exchange_flag) mask |= PRE_EXCHANGE;
diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp
index f90a1ab23e..ce412e6fc9 100644
--- a/src/USER-MISC/fix_orient_eco.cpp
+++ b/src/USER-MISC/fix_orient_eco.cpp
@@ -65,21 +65,20 @@ FixOrientECO::FixOrientECO(LAMMPS *lmp, int narg, char **arg) :
 {
   if (lmp->citeme) lmp->citeme->add(cite_fix_orient_eco);
 
-  // get rank of this processor
   MPI_Comm_rank(world, &me);
 
-  // check for illegal command
   if (narg != 7) error->all(FLERR, "Illegal fix orient/eco command");
 
-  // set fix flags
   scalar_flag = 1;          // computes scalar
   global_freq = 1;          // values can be computed at every timestep
   extscalar = 1;            // scalar scales with # of atoms
   peratom_flag = 1;         // quantities are per atom quantities
   size_peratom_cols = 2;    // # of per atom quantities
-  peratom_freq = 1;         //
+  peratom_freq = 1;
+  energy_global_flag = 1;
 
   // parse input parameters
+
   u_0 = utils::numeric(FLERR, arg[3],false,lmp);
   sign = (u_0 >= 0.0 ? 1 : -1);
   eta = utils::numeric(FLERR, arg[4],false,lmp);
@@ -87,6 +86,7 @@ FixOrientECO::FixOrientECO(LAMMPS *lmp, int narg, char **arg) :
 
   // read reference orientations from file
   // work on rank 0 only
+
   int n = strlen(arg[6]) + 1;
   dir_filename = new char[n];
   strcpy(dir_filename, arg[6]);
@@ -151,7 +151,6 @@ FixOrientECO::~FixOrientECO() {
 int FixOrientECO::setmask() {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }
@@ -474,8 +473,8 @@ void FixOrientECO::unpack_forward_comm(int n, int first, double *buf) {
  ------------------------------------------------------------------------- */
 
 double FixOrientECO::memory_usage() {
-  double bytes = nmax * sizeof(Nbr);
-  bytes += 2 * nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(Nbr);
+  bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp
index 5571f1cf35..1a48738cbe 100644
--- a/src/USER-MISC/fix_pimd.cpp
+++ b/src/USER-MISC/fix_pimd.cpp
@@ -121,7 +121,6 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   peratom_freq    = 1;
 
   global_freq = 1;
-  thermo_energy = 1;
   vector_flag = 1;
   size_vector = 2;
   extvector   = 1;
@@ -726,9 +725,7 @@ void FixPIMD::unpack_forward_comm(int n, int first, double *buf)
 
 double FixPIMD::memory_usage()
 {
-  double bytes = 0;
-  bytes = atom->nmax * size_peratom_cols * sizeof(double);
-  return bytes;
+  return (double)atom->nmax * size_peratom_cols * sizeof(double);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/fix_propel_self.cpp b/src/USER-MISC/fix_propel_self.cpp
index 7805c4d9a7..0affa24ffe 100644
--- a/src/USER-MISC/fix_propel_self.cpp
+++ b/src/USER-MISC/fix_propel_self.cpp
@@ -130,8 +130,8 @@ int FixPropelSelf::setmask()
 double FixPropelSelf::memory_usage()
 {
   // magnitude + thermostat_orient + mode + n_types_filter + apply_to_type
-  double bytes = sizeof(double) + 3*sizeof(int) + sizeof(int*);
-  bytes += sizeof(int)*atom->ntypes*n_types_filter;
+  double bytes = (double)sizeof(double) + 3*sizeof(int) + sizeof(int*);
+  bytes += (double)sizeof(int)*atom->ntypes*n_types_filter;
 
   return bytes;
 }
diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp
index 416adc2165..f546b9a814 100644
--- a/src/USER-MISC/fix_rhok.cpp
+++ b/src/USER-MISC/fix_rhok.cpp
@@ -48,21 +48,19 @@ static const char cite_fix_rhok[] =
 FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
   : Fix( inLMP, inArgc, inArgv )
 {
-
   if (lmp->citeme) lmp->citeme->add(cite_fix_rhok);
 
   // Check arguments
-  if (inArgc != 8)
-    error->all(FLERR,"Illegal fix rhoKUmbrella command" );
+  if (inArgc != 8) error->all(FLERR,"Illegal fix rhoKUmbrella command" );
 
   // Set up fix flags
   scalar_flag = 1;         // have compute_scalar
   vector_flag = 1;         // have compute_vector...
   size_vector = 3;         // ...with this many components
   global_freq = 1;         // whose value can be computed at every timestep
-  thermo_energy = 1;       // this fix changes system's potential energy
   extscalar = 0;           // but the deltaPE might not scale with # of atoms
   extvector = 0;           // neither do the components of the vector
+  energy_global_flag = 1;
 
   // Parse fix options
   int n[3];
@@ -79,29 +77,22 @@ FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
   mRhoK0 = utils::numeric(FLERR,inArgv[7],false,lmp);
 }
 
-// Methods that this fix implements
-// --------------------------------
+/* ---------------------------------------------------------------------- */
 
 // Tells LAMMPS where this fix should act
-int
-FixRhok::setmask()
+int FixRhok::setmask()
 {
   int mask = 0;
-
-  // This fix modifies forces...
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
-
-  // ...and potential energies
-  mask |= THERMO_ENERGY;
-
   return mask;
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Initializes the fix at the beginning of a run
-void
-FixRhok::init()
+void FixRhok::init()
 {
   // RESPA boilerplate
   if (strcmp( update->integrate_style, "respa" ) == 0)
@@ -121,9 +112,10 @@ FixRhok::init()
   mSqrtNThis = sqrt( mNThis );
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Initial application of the fix to a system (when doing MD)
-void
-FixRhok::setup( int inVFlag )
+void FixRhok::setup( int inVFlag )
 {
   if (strcmp( update->integrate_style, "verlet" ) == 0)
     post_force( inVFlag );
@@ -135,16 +127,20 @@ FixRhok::setup( int inVFlag )
     }
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Initial application of the fix to a system (when doing minimization)
-void
-FixRhok::min_setup( int inVFlag )
+
+void FixRhok::min_setup( int inVFlag )
 {
   post_force( inVFlag );
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Modify the forces calculated in the main force loop of ordinary MD
-void
-FixRhok::post_force( int /*inVFlag*/ )
+
+void FixRhok::post_force( int /*inVFlag*/ )
 {
   double **x = atom->x;
   double **f = atom->f;
@@ -204,24 +200,27 @@ FixRhok::post_force( int /*inVFlag*/ )
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Forces in RESPA loop
-void
-FixRhok::post_force_respa( int inVFlag, int inILevel, int /*inILoop*/ )
+void FixRhok::post_force_respa( int inVFlag, int inILevel, int /*inILoop*/ )
 {
   if (inILevel == mNLevelsRESPA - 1)
     post_force( inVFlag );
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Forces in minimization loop
-void
-FixRhok::min_post_force( int inVFlag )
+void FixRhok::min_post_force( int inVFlag )
 {
   post_force( inVFlag );
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Compute the change in the potential energy induced by this fix
-double
-FixRhok::compute_scalar()
+double FixRhok::compute_scalar()
 {
   double rhoK = sqrt( mRhoKGlobal[0]*mRhoKGlobal[0]
                       + mRhoKGlobal[1]*mRhoKGlobal[1] );
@@ -229,9 +228,10 @@ FixRhok::compute_scalar()
   return 0.5 * mKappa * (rhoK - mRhoK0) * (rhoK - mRhoK0);
 }
 
+/* ---------------------------------------------------------------------- */
+
 // Compute the ith component of the vector
-double
-FixRhok::compute_vector( int inI )
+double FixRhok::compute_vector( int inI )
 {
   if (inI == 0)
     return mRhoKGlobal[0];   // Real part
diff --git a/src/USER-MISC/fix_smd.cpp b/src/USER-MISC/fix_smd.cpp
index 828ceda0ed..8ea1beac71 100644
--- a/src/USER-MISC/fix_smd.cpp
+++ b/src/USER-MISC/fix_smd.cpp
@@ -58,7 +58,7 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
-  virial_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
 
   int argoffs=3;
   if (strcmp(arg[argoffs],"cvel") == 0) {
@@ -182,10 +182,9 @@ void FixSMD::setup(int vflag)
 
 void FixSMD::post_force(int vflag)
 {
-  // energy and virial setup
+  // virial setup
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   if (styleflag & SMD_TETHER) smd_tether();
   else smd_couple();
@@ -276,7 +275,7 @@ void FixSMD::smd_tether()
           v[3] = -fx*massfrac*unwrap[1];
           v[4] = -fx*massfrac*unwrap[2];
           v[5] = -fy*massfrac*unwrap[2];
-          v_tally(i, v);
+          v_tally(i,v);
         }
       }
   } else {
@@ -297,7 +296,7 @@ void FixSMD::smd_tether()
           v[3] = -fx*massfrac*unwrap[1];
           v[4] = -fx*massfrac*unwrap[2];
           v[5] = -fy*massfrac*unwrap[2];
-          v_tally(i, v);
+          v_tally(i,v);
         }
       }
   }
diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
index 254a66f2f2..eb57da30e9 100644
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -379,7 +379,7 @@ void FixSRP::pre_exchange()
 
 double FixSRP::memory_usage()
 {
-  double bytes = atom->nmax*2 * sizeof(double);
+  double bytes = (double)atom->nmax*2 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp
index 5aac36a47b..766b9df5eb 100644
--- a/src/USER-MISC/fix_ti_spring.cpp
+++ b/src/USER-MISC/fix_ti_spring.cpp
@@ -64,6 +64,7 @@ FixTISpring::FixTISpring(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
+  energy_global_flag = 1;
 
   // disallow resetting the time step, while this fix is defined
   time_depend = 1;
@@ -133,7 +134,6 @@ int FixTISpring::setmask()
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -261,7 +261,7 @@ double FixTISpring::compute_vector(int n)
 
 double FixTISpring::memory_usage()
 {
-  double bytes = atom->nmax*3 * sizeof(double);
+  double bytes = (double)atom->nmax*3 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
index a776e7e1da..7056ad6a00 100644
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -136,7 +136,7 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
   gfactor1 = new double[atom->ntypes+1];
   gfactor2 = new double[atom->ntypes+1];
   // allocate 3d grid variables
-  total_nnodes = nxnodes*nynodes*nznodes;
+  total_nnodes = (bigint)nxnodes*nynodes*nznodes;
   memory->create(nsum,nxnodes,nynodes,nznodes,"ttm/mod:nsum");
   memory->create(nsum_all,nxnodes,nynodes,nznodes,"ttm/mod:nsum_all");
   memory->create(sum_vsq,nxnodes,nynodes,nznodes,"ttm/mod:sum_vsq");
@@ -886,8 +886,8 @@ void FixTTMMod::end_of_step()
 double FixTTMMod::memory_usage()
 {
   double bytes = 0.0;
-  bytes += 5*total_nnodes * sizeof(int);
-  bytes += 14*total_nnodes * sizeof(double);
+  bytes += (double)5*total_nnodes * sizeof(int);
+  bytes += (double)14*total_nnodes * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-MISC/fix_wall_ees.cpp b/src/USER-MISC/fix_wall_ees.cpp
index e8e307224f..8adac48263 100644
--- a/src/USER-MISC/fix_wall_ees.cpp
+++ b/src/USER-MISC/fix_wall_ees.cpp
@@ -84,14 +84,12 @@ void FixWallEES::wall_particle(int m, int which, double coord)
   double **f = atom->f;
   double **tor = atom->torque;
 
-
   avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-
   int dim = which / 2;
   int side = which % 2;
   if (side == 0) side = -1;
diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp
index ab475ffb9b..44067b0742 100644
--- a/src/USER-MISC/fix_wall_region_ees.cpp
+++ b/src/USER-MISC/fix_wall_region_ees.cpp
@@ -38,12 +38,14 @@ FixWallRegionEES::FixWallRegionEES(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
   if (narg != 7) error->all(FLERR,"Illegal fix wall/region/ees command");
+
   scalar_flag = 1;
   vector_flag = 1;
   size_vector = 3;
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
+  energy_global_flag = 1;
 
   // parse args
 
@@ -77,7 +79,6 @@ int FixWallRegionEES::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp
index 8847a7ddc7..70877ac95d 100644
--- a/src/USER-MISC/improper_cossq.cpp
+++ b/src/USER-MISC/improper_cossq.cpp
@@ -18,16 +18,16 @@
 
 #include "improper_cossq.h"
 
-#include <cmath>
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-#include "force.h"
-#include "update.h"
-#include "memory.h"
 #include "error.h"
-
+#include "force.h"
 #include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -54,191 +54,188 @@ ImproperCossq::~ImproperCossq()
 
 void ImproperCossq::compute(int eflag, int vflag)
 {
-   int i1,i2,i3,i4,n,type;
-   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z ;
-   double eimproper,f1[3],f2[3],f3[3],f4[3];
-   double rjisq, rji, rlksq, rlk, cosphi, angfac;
-   double cjiji, clkji, clklk, cfact1, cfact2, cfact3;
+  int i1,i2,i3,i4,n,type;
+  double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z ;
+  double eimproper,f1[3],f2[3],f3[3],f4[3];
+  double rjisq, rji, rlksq, rlk, cosphi, angfac;
+  double cjiji, clkji, clklk, cfact1, cfact2, cfact3;
 
+  eimproper = 0.0;
+  ev_init(eflag,vflag);
 
-   eimproper = 0.0;
-   ev_init(eflag,vflag);
+  double **x = atom->x;
+  double **f = atom->f;
+  int **improperlist = neighbor->improperlist;
+  int nimproperlist = neighbor->nimproperlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
 
-   double **x = atom->x;
-   double **f = atom->f;
-   int **improperlist = neighbor->improperlist;
-   int nimproperlist = neighbor->nimproperlist;
-   int nlocal = atom->nlocal;
-   int newton_bond = force->newton_bond;
+  for (n = 0; n < nimproperlist; n++) {
+    /* Ask the improper list for the atom types. */
+    i1 = improperlist[n][0];
+    i2 = improperlist[n][1];
+    i3 = improperlist[n][2];
+    i4 = improperlist[n][3];
+    type = improperlist[n][4];
 
-   for (n = 0; n < nimproperlist; n++) {
-      /* Ask the improper list for the atom types. */
-      i1 = improperlist[n][0];
-      i2 = improperlist[n][1];
-      i3 = improperlist[n][2];
-      i4 = improperlist[n][3];
-      type = improperlist[n][4];
+    /* separation vector between i1 and i2, (i2-i1) */
+    vb1x = x[i2][0] - x[i1][0];
+    vb1y = x[i2][1] - x[i1][1];
+    vb1z = x[i2][2] - x[i1][2];
+    rjisq = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z ;
+    rji = sqrt(rjisq);
 
-      /* separation vector between i1 and i2, (i2-i1) */
-      vb1x = x[i2][0] - x[i1][0];
-      vb1y = x[i2][1] - x[i1][1];
-      vb1z = x[i2][2] - x[i1][2];
-      rjisq = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z ;
-      rji = sqrt(rjisq);
+    /* separation vector between i2 and i3 (i3-i2) */
+    vb2x = x[i3][0] - x[i2][0];
+    vb2y = x[i3][1] - x[i2][1];
+    vb2z = x[i3][2] - x[i2][2];
 
-      /* separation vector between i2 and i3 (i3-i2) */
-      vb2x = x[i3][0] - x[i2][0];
-      vb2y = x[i3][1] - x[i2][1];
-      vb2z = x[i3][2] - x[i2][2];
+    /* separation vector between i3 and i4, (i4-i3) */
+    vb3x = x[i4][0] - x[i3][0];
+    vb3y = x[i4][1] - x[i3][1];
+    vb3z = x[i4][2] - x[i3][2];
+    rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ;
+    rlk = sqrt(rlksq);
 
-      /* separation vector between i3 and i4, (i4-i3) */
-      vb3x = x[i4][0] - x[i3][0];
-      vb3y = x[i4][1] - x[i3][1];
-      vb3z = x[i4][2] - x[i3][2];
-      rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ;
-      rlk = sqrt(rlksq);
+    cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
 
-      cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
-
-      /* Check that cos(phi) is in the correct limits. */
-      if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE))
-      {
-         int me;
-         MPI_Comm_rank(world,&me);
-         if (screen) {
-            char str[128];
-            sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
-                    TAGINT_FORMAT " " TAGINT_FORMAT " "
-                    TAGINT_FORMAT " " TAGINT_FORMAT,
-                    me,update->ntimestep,
-                    atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-            error->warning(FLERR,str,0);
-            fprintf(screen,"  1st atom: %d %g %g %g\n",me,x[i1][0],x[i1][1],x[i1][2]);
-            fprintf(screen,"  2nd atom: %d %g %g %g\n",me,x[i2][0],x[i2][1],x[i2][2]);
-            fprintf(screen,"  3rd atom: %d %g %g %g\n",me,x[i3][0],x[i3][1],x[i3][2]);
-            fprintf(screen,"  4th atom: %d %g %g %g\n",me,x[i4][0],x[i4][1],x[i4][2]);
-            }
+    /* Check that cos(phi) is in the correct limits. */
+    if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
+      int me = comm->me;
+      if (screen) {
+        char str[128];
+        sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
+                TAGINT_FORMAT " " TAGINT_FORMAT " "
+                TAGINT_FORMAT " " TAGINT_FORMAT,
+                me,update->ntimestep,
+                atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+        error->warning(FLERR,str,0);
+        fprintf(screen,"  1st atom: %d %g %g %g\n",me,x[i1][0],x[i1][1],x[i1][2]);
+        fprintf(screen,"  2nd atom: %d %g %g %g\n",me,x[i2][0],x[i2][1],x[i2][2]);
+        fprintf(screen,"  3rd atom: %d %g %g %g\n",me,x[i3][0],x[i3][1],x[i3][2]);
+        fprintf(screen,"  4th atom: %d %g %g %g\n",me,x[i4][0],x[i4][1],x[i4][2]);
       }
+    }
 
-      /* Apply corrections to round-off errors. */
-      if (cosphi > 1.0)  cosphi -= SMALL;
-      if (cosphi < -1.0) cosphi += SMALL;
+    /* Apply corrections to round-off errors. */
+    if (cosphi > 1.0)  cosphi -= SMALL;
+    if (cosphi < -1.0) cosphi += SMALL;
 
-      /* Calculate the angle: */
-      double torangle = acos(cosphi);
-      cosphi = cos(torangle - chi[type]);
+    /* Calculate the angle: */
+    double torangle = acos(cosphi);
+    cosphi = cos(torangle - chi[type]);
 
-      if (eflag) eimproper = 0.5 * k[type] * cosphi * cosphi;
+    if (eflag) eimproper = 0.5 * k[type] * cosphi * cosphi;
 
-      /*
+    /*
       printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
       printf("The ji vector: %f, %f, %f.\nThe lk vector: %f, %f, %f.\n", vb1x,vb1y,vb1z,vb3x,vb3y,vb3z);
       printf("The cosine of the angle: %-1.16e.\n", cosphi);
       printf("The energy of the improper: %-1.16e with prefactor %-1.16e.\n", eimproper, 0.5*k[type]);
-      */
+    */
 
-      /* Work out forces. */
-      angfac = - k[type] * cosphi;
+    /* Work out forces. */
+    angfac = - k[type] * cosphi;
 
-      cjiji = rjisq;
-      clklk = rlksq;
-      /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
-      clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
+    cjiji = rjisq;
+    clklk = rlksq;
+    /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
+    clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
 
-      /*CFACT1 = CLKLK * CJIJI
-        CFACT1 = SQRT(CFACT1)
-        CFACT1 = ANGFAC / CFACT1*/
-      cfact1 = angfac / sqrt(clklk * cjiji);
-      /*CFACT2 = CLKJI / CLKLK*/
-      cfact2 = clkji / clklk;
-      /*CFACT3 = CLKJI / CJIJI*/
-      cfact3 = clkji / cjiji;
+    /*CFACT1 = CLKLK * CJIJI
+      CFACT1 = SQRT(CFACT1)
+      CFACT1 = ANGFAC / CFACT1*/
+    cfact1 = angfac / sqrt(clklk * cjiji);
+    /*CFACT2 = CLKJI / CLKLK*/
+    cfact2 = clkji / clklk;
+    /*CFACT3 = CLKJI / CJIJI*/
+    cfact3 = clkji / cjiji;
 
-      /*FIX = -RXLK + CFACT3 * RXJI
-        FIY = -RYLK + CFACT3 * RYJI
-        FIZ = -RZLK + CFACT3 * RZJI*/
-      f1[0] = - vb3x + cfact3 * vb1x;
-      f1[1] = - vb3y + cfact3 * vb1y;
-      f1[2] = - vb3z + cfact3 * vb1z;
+    /*FIX = -RXLK + CFACT3 * RXJI
+      FIY = -RYLK + CFACT3 * RYJI
+      FIZ = -RZLK + CFACT3 * RZJI*/
+    f1[0] = - vb3x + cfact3 * vb1x;
+    f1[1] = - vb3y + cfact3 * vb1y;
+    f1[2] = - vb3z + cfact3 * vb1z;
 
-      /*FJX = -FIX
-        FJY = -FIY
-        FJZ = -FIZ*/
-      f2[0] = - f1[0];
-      f2[1] = - f1[1];
-      f2[2] = - f1[2];
+    /*FJX = -FIX
+      FJY = -FIY
+      FJZ = -FIZ*/
+    f2[0] = - f1[0];
+    f2[1] = - f1[1];
+    f2[2] = - f1[2];
 
-      /*FKX = CFACT2 * RXLK - RXJI
-        FKY = CFACT2 * RYLK - RYJI
-        FKZ = CFACT2 * RZLK - RZJI*/
-      f3[0] = cfact2 * vb3x - vb1x;
-      f3[1] = cfact2 * vb3y - vb1y;
-      f3[2] = cfact2 * vb3z - vb1z;
+    /*FKX = CFACT2 * RXLK - RXJI
+      FKY = CFACT2 * RYLK - RYJI
+      FKZ = CFACT2 * RZLK - RZJI*/
+    f3[0] = cfact2 * vb3x - vb1x;
+    f3[1] = cfact2 * vb3y - vb1y;
+    f3[2] = cfact2 * vb3z - vb1z;
 
-      /*FLX = -FKX
-        FLY = -FKY
-        FLZ = -FKZ*/
-      f4[0] = - f3[0];
-      f4[1] = - f3[1];
-      f4[2] = - f3[2];
+    /*FLX = -FKX
+      FLY = -FKY
+      FLZ = -FKZ*/
+    f4[0] = - f3[0];
+    f4[1] = - f3[1];
+    f4[2] = - f3[2];
 
-      /*FIX = FIX * CFACT1
-        FIY = FIY * CFACT1
-        FIZ = FIZ * CFACT1*/
-      f1[0] *= cfact1;
-      f1[1] *= cfact1;
-      f1[2] *= cfact1;
+    /*FIX = FIX * CFACT1
+      FIY = FIY * CFACT1
+      FIZ = FIZ * CFACT1*/
+    f1[0] *= cfact1;
+    f1[1] *= cfact1;
+    f1[2] *= cfact1;
 
-      /*FJX = FJX * CFACT1
-        FJY = FJY * CFACT1
-        FJZ = FJZ * CFACT1*/
-      f2[0] *= cfact1;
-      f2[1] *= cfact1;
-      f2[2] *= cfact1;
+    /*FJX = FJX * CFACT1
+      FJY = FJY * CFACT1
+      FJZ = FJZ * CFACT1*/
+    f2[0] *= cfact1;
+    f2[1] *= cfact1;
+    f2[2] *= cfact1;
 
-      /*FKX = FKX * CFACT1
-        FKY = FKY * CFACT1
-        FKZ = FKZ * CFACT1*/
-      f3[0] *= cfact1;
-      f3[1] *= cfact1;
-      f3[2] *= cfact1;
+    /*FKX = FKX * CFACT1
+      FKY = FKY * CFACT1
+      FKZ = FKZ * CFACT1*/
+    f3[0] *= cfact1;
+    f3[1] *= cfact1;
+    f3[2] *= cfact1;
 
-      /*FLX = FLX * CFACT1
-        FLY = FLY * CFACT1
-        FLZ = FLZ * CFACT1*/
-      f4[0] *= cfact1;
-      f4[1] *= cfact1;
-      f4[2] *= cfact1;
+    /*FLX = FLX * CFACT1
+      FLY = FLY * CFACT1
+      FLZ = FLZ * CFACT1*/
+    f4[0] *= cfact1;
+    f4[1] *= cfact1;
+    f4[2] *= cfact1;
 
-      /* Apply force to each of 4 atoms */
-      if (newton_bond || i1 < nlocal) {
-         f[i1][0] += f1[0];
-         f[i1][1] += f1[1];
-         f[i1][2] += f1[2];
-      }
+    /* Apply force to each of 4 atoms */
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
 
-      if (newton_bond || i2 < nlocal) {
-         f[i2][0] += f2[0];
-         f[i2][1] += f2[1];
-         f[i2][2] += f2[2];
-      }
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] += f2[0];
+      f[i2][1] += f2[1];
+      f[i2][2] += f2[2];
+    }
 
-      if (newton_bond || i3 < nlocal) {
-         f[i3][0] += f3[0];
-         f[i3][1] += f3[1];
-         f[i3][2] += f3[2];
-      }
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
 
-      if (newton_bond || i4 < nlocal) {
-         f[i4][0] += f4[0];
-         f[i4][1] += f4[1];
-         f[i4][2] += f4[2];
-      }
+    if (newton_bond || i4 < nlocal) {
+      f[i4][0] += f4[0];
+      f[i4][1] += f4[1];
+      f[i4][2] += f4[2];
+    }
 
-      if (evflag)
+    if (evflag)
       ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
                -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
-   }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp
index e03ef33cda..7f9c7b8d77 100644
--- a/src/USER-MISC/improper_fourier.cpp
+++ b/src/USER-MISC/improper_fourier.cpp
@@ -47,6 +47,7 @@ ImproperFourier::~ImproperFourier()
     memory->destroy(C0);
     memory->destroy(C1);
     memory->destroy(C2);
+    memory->destroy(all);
   }
 }
 
diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h
index 4627d79804..6fba506d04 100644
--- a/src/USER-MISC/pair_agni.h
+++ b/src/USER-MISC/pair_agni.h
@@ -40,7 +40,7 @@ class PairAGNI : public Pair {
     double *eta,**xU,*alpha;
     double sigma,lambda,b,gwidth;
     int numeta,numtrain,ielement;
- 
+
   };
 
  protected:
@@ -50,7 +50,7 @@ class PairAGNI : public Pair {
   int *elem2param;              // mapping from element pairs to parameters
   int *map;                     // mapping from atom types to elements
   int nparams;                  // # of stored parameter sets
-  int atomic_feature_version;			// version of fingerprint
+  int atomic_feature_version;   // version of fingerprint
   Param *params;                // parameter set for an I-J interaction
   virtual void allocate();
   void read_file(char *);
diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index 1af0f00c32..684d405f2b 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -344,11 +344,8 @@ void PairCosineSquared::compute(int eflag, int vflag)
   double r, rsq, r2inv, r6inv;
   double factor_lj, force_lj, force_cos, cosone;
 
+  ev_init(eflag, vflag);
   evdwl = 0.0;
-  if (eflag || vflag)
-    ev_setup(eflag, vflag);
-  else
-    evflag = vflag_fdotr = 0;
 
   double **x = atom->x;
   double **f = atom->f;
diff --git a/src/USER-MISC/pair_coul_slater_cut.cpp b/src/USER-MISC/pair_coul_slater_cut.cpp
index b4f8bad191..bb32cf1c18 100644
--- a/src/USER-MISC/pair_coul_slater_cut.cpp
+++ b/src/USER-MISC/pair_coul_slater_cut.cpp
@@ -40,9 +40,8 @@ void PairCoulSlaterCut::compute(int eflag, int vflag)
   double rsq,r2inv,r,rinv,forcecoul,factor_coul,bracket_term;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
+  ev_init(eflag,vflag);
   ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
 
   double **x = atom->x;
   double **f = atom->f;
diff --git a/src/USER-MISC/pair_coul_slater_long.cpp b/src/USER-MISC/pair_coul_slater_long.cpp
index 497520a32d..9c2e9780df 100644
--- a/src/USER-MISC/pair_coul_slater_long.cpp
+++ b/src/USER-MISC/pair_coul_slater_long.cpp
@@ -59,7 +59,6 @@ PairCoulSlaterLong::~PairCoulSlaterLong()
 
       memory->destroy(scale);
     }
-    //if (ftable) free_tables();
   }
 }
 
@@ -69,17 +68,14 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
-//  double fraction,table;
   double r,r2inv,forcecoul,factor_coul;
   double grij,expm2,prefactor,t,erfc;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double rsq;
   double slater_term;
-//  int itable;
 
+  ev_init(eflag,vflag);
   ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
 
   double **x = atom->x;
   double **f = atom->f;
diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index ae65d68d89..419cd29a2b 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -97,13 +97,12 @@ void PairE3B::compute(int eflag, int vflag)
   if (natoms != atom->natoms)
     error->all(FLERR,"pair E3B requires a fixed number of atoms");
 
+  ev_init(eflag,vflag);
   //clear sumExp array
   memset(sumExp,0.0,nbytes);
 
   evdwl = 0.0;
   pvector[0]=pvector[1]=pvector[2]=pvector[3]=0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
 
   double **x = atom->x;
   double **f = atom->f;
diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp
index 312b829ede..c0969831b9 100644
--- a/src/USER-MISC/pair_edip_multi.cpp
+++ b/src/USER-MISC/pair_edip_multi.cpp
@@ -72,7 +72,7 @@ static inline void costheta_d(const double *dr_ij, const double r_ij,
 
 /* ---------------------------------------------------------------------- */
 
-PairEDIPMulti::PairEDIPMulti(LAMMPS *lmp) : Pair(lmp)
+PairEDIPMulti::PairEDIPMulti(LAMMPS *lmp) : Pair(lmp), preForceCoord(nullptr)
 {
   if (lmp->citeme) lmp->citeme->add(cite_pair_edip);
 
@@ -105,9 +105,8 @@ PairEDIPMulti::~PairEDIPMulti()
     memory->destroy(setflag);
     memory->destroy(cutsq);
     delete [] map;
-
-    deallocatePreLoops();
   }
+  deallocatePreLoops();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -603,8 +602,9 @@ void PairEDIPMulti::coeff(int narg, char **arg)
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  // allocate tables and internal structures
+  // (re-)allocate tables and internal structures
 
+  deallocatePreLoops();
   allocatePreLoops();
 }
 
diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp
index 2e65640090..85f4446358 100644
--- a/src/USER-MISC/pair_gauss_cut.cpp
+++ b/src/USER-MISC/pair_gauss_cut.cpp
@@ -392,8 +392,8 @@ double PairGaussCut::memory_usage()
 
   double bytes = Pair::memory_usage();
 
-  bytes += 7*((n+1)*(n+1) * sizeof(double) + (n+1)*sizeof(double *));
-  bytes += 1*((n+1)*(n+1) * sizeof(int) + (n+1)*sizeof(int *));
+  bytes += 7.0*((n+1.0)*(n+1.0) * sizeof(double) + (n+1.0)*sizeof(double *));
+  bytes += 1.0*((n+1.0)*(n+1.0) * sizeof(int) + (n+1.0)*sizeof(int *));
 
   return bytes;
 }
diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp
index f14fd67bf7..a3a3caa81d 100644
--- a/src/USER-MISC/pair_list.cpp
+++ b/src/USER-MISC/pair_list.cpp
@@ -409,10 +409,10 @@ double PairList::init_one(int, int)
 
 double PairList::memory_usage()
 {
-  double bytes = npairs * sizeof(int);
-  bytes += npairs * sizeof(list_parm_t);
+  double bytes = (double)npairs * sizeof(int);
+  bytes += (double)npairs * sizeof(list_parm_t);
   const int n = atom->ntypes+1;
-  bytes += n*(n*sizeof(int) + sizeof(int *));
-  bytes += n*(n*sizeof(double) + sizeof(double *));
+  bytes += (double)n*(n*sizeof(int) + sizeof(int *));
+  bytes += (double)n*(n*sizeof(double) + sizeof(double *));
   return bytes;
 }
diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp
index dc4e694995..3e5af5f7c3 100644
--- a/src/USER-MISC/pair_local_density.cpp
+++ b/src/USER-MISC/pair_local_density.cpp
@@ -139,11 +139,9 @@ void PairLocalDensity::compute(int eflag, int vflag)
   double p, *coeff;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
+  ev_init(eflag,vflag);
   phi = uLD = evdwl = fpair = rsqinv = 0.0;
 
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
-
   /* localrho = LD at each atom
      fp = derivative of embedding energy at each atom for each LD potential
      uLD = embedding energy of each atom due to each LD potential*/
@@ -881,9 +879,9 @@ void PairLocalDensity::unpack_reverse_comm(int n, int *list, double *buf) {
 
 double PairLocalDensity::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += 2 * (nmax*nLD) * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)2 * (nmax*nLD) * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-MISC/pair_wf_cut.cpp b/src/USER-MISC/pair_wf_cut.cpp
index d29ae2a4fe..e62217aad1 100644
--- a/src/USER-MISC/pair_wf_cut.cpp
+++ b/src/USER-MISC/pair_wf_cut.cpp
@@ -70,9 +70,8 @@ void PairWFCut::compute(int eflag, int vflag)
   double forcenm,rminv, rm, rn;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
+  ev_init(eflag,vflag);
   evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
 
   double **x = atom->x;
   double **f = atom->f;
diff --git a/src/USER-MOLFILE/dump_molfile.cpp b/src/USER-MOLFILE/dump_molfile.cpp
index f96807138e..9de9a79e26 100644
--- a/src/USER-MOLFILE/dump_molfile.cpp
+++ b/src/USER-MOLFILE/dump_molfile.cpp
@@ -456,6 +456,6 @@ double DumpMolfile::memory_usage()
 {
   double bytes = Dump::memory_usage();
   bytes += memory->usage(coords,natoms*3);
-  bytes += sizeof(MFI);
+  bytes += (double)sizeof(MFI);
   return bytes;
 }
diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp
index 02bb55232d..aba62fb201 100644
--- a/src/USER-OMP/dihedral_class2_omp.cpp
+++ b/src/USER-OMP/dihedral_class2_omp.cpp
@@ -15,18 +15,19 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "dihedral_class2_omp.h"
+
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-
-#include "force.h"
-#include "update.h"
 #include "error.h"
-
+#include "force.h"
+#include "neighbor.h"
 #include "suffix.h"
+#include "update.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
 using namespace LAMMPS_NS;
 
 #define TOLERANCE 0.05
@@ -83,7 +84,6 @@ void DihedralClass2OMP::compute(int eflag, int vflag)
 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
 void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
 {
-
   int i1,i2,i3,i4,i,j,k,n,type;
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
   double edihedral;
@@ -188,21 +188,14 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
       int me = comm->me;
 
       if (screen) {
-        char str[128];
-        sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
-                TAGINT_FORMAT " " TAGINT_FORMAT " "
-                TAGINT_FORMAT " " TAGINT_FORMAT,
-                me,thr->get_tid(),update->ntimestep,
-                atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-        error->warning(FLERR,str,0);
-        fprintf(screen,"  1st atom: %d %g %g %g\n",
-                me,x[i1].x,x[i1].y,x[i1].z);
-        fprintf(screen,"  2nd atom: %d %g %g %g\n",
-                me,x[i2].x,x[i2].y,x[i2].z);
-        fprintf(screen,"  3rd atom: %d %g %g %g\n",
-                me,x[i3].x,x[i3].y,x[i3].z);
-        fprintf(screen,"  4th atom: %d %g %g %g\n",
-                me,x[i4].x,x[i4].y,x[i4].z);
+        error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}",
+                                         me,update->ntimestep,
+                                         atom->tag[i1],atom->tag[i2],
+                                         atom->tag[i3],atom->tag[i4]));
+        fmt::print(screen,"  1st atom: {} {} {} {}\n",me,x[i1].x,x[i1].y,x[i1].z);
+        fmt::print(screen,"  2nd atom: {} {} {} {}\n",me,x[i2].x,x[i2].y,x[i2].z);
+        fmt::print(screen,"  3rd atom: {} {} {} {}\n",me,x[i3].x,x[i3].y,x[i3].z);
+        fmt::print(screen,"  4th atom: {} {} {} {}\n",me,x[i4].x,x[i4].y,x[i4].z);
       }
     }
 
@@ -214,6 +207,17 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
     sinphi = sqrt(1.0 - c*c);
     sinphi = MAX(sinphi,SMALL);
 
+    // n123 = vb1 x vb2
+
+    double n123x = vb1y*vb2z - vb1z*vb2y;
+    double n123y = vb1z*vb2x - vb1x*vb2z;
+    double n123z = vb1x*vb2y - vb1y*vb2x;
+    double n123_dot_vb3 = n123x*vb3x + n123y*vb3y + n123z*vb3z;
+    if (n123_dot_vb3 > 0.0) {
+      phi = -phi;
+      sinphi = -sinphi;
+    }
+
     a11 = -c*sb1*s1;
     a22 = sb2 * (2.0*costh13*s12 - c*(s1+s2));
     a33 = -c*sb3*s2;
diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp
index 459e564cd8..5b4aa1bf0c 100644
--- a/src/USER-OMP/dihedral_helix_omp.cpp
+++ b/src/USER-OMP/dihedral_helix_omp.cpp
@@ -15,19 +15,20 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "dihedral_helix_omp.h"
+
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-
-#include "force.h"
-#include "update.h"
-#include "math_const.h"
 #include "error.h"
-
+#include "force.h"
+#include "math_const.h"
+#include "neighbor.h"
 #include "suffix.h"
+#include "update.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -86,7 +87,6 @@ void DihedralHelixOMP::compute(int eflag, int vflag)
 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
 void DihedralHelixOMP::eval(int nfrom, int nto, ThrData * const thr)
 {
-
   int i1,i2,i3,i4,n,type;
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
   double edihedral,f1[3],f2[3],f3[3],f4[3];
@@ -211,7 +211,7 @@ void DihedralHelixOMP::eval(int nfrom, int nto, ThrData * const thr)
     if (c < -1.0) c = -1.0;
 
     phi = acos(c);
-    if (dx < 0.0) phi *= -1.0;
+    if (dx > 0.0) phi *= -1.0;
     si = sin(phi);
     if (fabs(si) < SMALLER) si = SMALLER;
     siinv = 1.0/si;
diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp
index 89b3952d59..35899072a9 100644
--- a/src/USER-OMP/dihedral_nharmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp
@@ -203,15 +203,15 @@ void DihedralNHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
     // force & energy
     // p = sum (i=1,n) a_i * c**(i-1)
     // pd = dp/dc
-    c_ = c;
+
+    c_ = 1.0;
     p = a[type][0];
-    pd = a[type][1];
-    for (int i = 1; i < nterms[type]-1; i++) {
-      p += c_ * a[type][i];
-      pd += c_ * static_cast<double>(i+1) * a[type][i+1];
+    pd = 0.0;
+    for (int i = 1; i < nterms[type]; i++) {
+      pd += c_ * i * a[type][i];
       c_ *= c;
+      p += c_ * a[type][i];
     }
-    p += c_ * a[type][nterms[type]-1];
 
     if (EFLAG) edihedral = p;
 
diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index b60a8d1e32..23671f4c7e 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -371,8 +371,8 @@ void FixOMP::pre_force(int)
 
 double FixOMP::memory_usage()
 {
-  double bytes = _nthr * (sizeof(ThrData *) + sizeof(ThrData));
-  bytes += _nthr * thr[0]->memory_usage();
+  double bytes = (double)_nthr * (sizeof(ThrData *) + sizeof(ThrData));
+  bytes += (double)_nthr * thr[0]->memory_usage();
 
   return bytes;
 }
diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index 8a8b649d92..5a1e6ca25e 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -201,8 +201,7 @@ void FixRigidNHOMP::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // remap simulation box by 1/2 step
 
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index 07ddb06233..99e967f472 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -86,8 +86,7 @@ void FixRigidOMP::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // set coords/orient and velocity/rotation of atoms in rigid bodies
   // from quarternion and omega
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index bc09aa101a..9da8958305 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -25,7 +25,6 @@
 #include "comm.h"
 #include "domain.h"
 
-
 #if defined(_OPENMP)
 #include <omp.h>
 #endif
@@ -85,8 +84,7 @@ void FixRigidSmallOMP::initial_integrate(int vflag)
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // forward communicate updated info of all bodies
 
diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp
index 85d1f051fa..525cb48652 100644
--- a/src/USER-OMP/improper_cossq_omp.cpp
+++ b/src/USER-OMP/improper_cossq_omp.cpp
@@ -15,18 +15,19 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "improper_cossq_omp.h"
+
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-
-#include "force.h"
-#include "update.h"
 #include "error.h"
-
+#include "force.h"
+#include "neighbor.h"
 #include "suffix.h"
+#include "update.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
 using namespace LAMMPS_NS;
 
 #define TOLERANCE 0.05
@@ -127,7 +128,6 @@ void ImproperCossqOMP::eval(int nfrom, int nto, ThrData * const thr)
     /* Check that cos(phi) is in the correct limits. */
     if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
       int me = comm->me;
-
       if (screen) {
         char str[128];
         sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
@@ -145,126 +145,125 @@ void ImproperCossqOMP::eval(int nfrom, int nto, ThrData * const thr)
         fprintf(screen,"  4th atom: %d %g %g %g\n",
                 me,x[i4].x,x[i4].y,x[i4].z);
       }
-
-
-      /* Apply corrections to round-off errors. */
-      if (cosphi > 1.0)  cosphi -= SMALL;
-      if (cosphi < -1.0) cosphi += SMALL;
-
-      /* Calculate the angle: */
-      double torangle = acos(cosphi);
-      cosphi = cos(torangle - chi[type]);
-
-      if (EFLAG) eimproper = 0.5 * k[type] * cosphi * cosphi;
-
-      /*
-        printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
-        printf("The ji vector: %f, %f, %f.\nThe lk vector: %f, %f, %f.\n", vb1x,vb1y,vb1z,vb3x,vb3y,vb3z);
-        printf("The cosine of the angle: %-1.16e.\n", cosphi);
-        printf("The energy of the improper: %-1.16e with prefactor %-1.16e.\n", eimproper, 0.5*k[type]);
-      */
-
-      /* Work out forces. */
-      angfac = - k[type] * cosphi;
-
-      cjiji = rjisq;
-      clklk = rlksq;
-      /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
-      clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
-
-      /*CFACT1 = CLKLK * CJIJI
-        CFACT1 = SQRT(CFACT1)
-        CFACT1 = ANGFAC / CFACT1*/
-      cfact1 = angfac / sqrt(clklk * cjiji);
-      /*CFACT2 = CLKJI / CLKLK*/
-      cfact2 = clkji / clklk;
-      /*CFACT3 = CLKJI / CJIJI*/
-      cfact3 = clkji / cjiji;
-
-      /*FIX = -RXLK + CFACT3 * RXJI
-        FIY = -RYLK + CFACT3 * RYJI
-        FIZ = -RZLK + CFACT3 * RZJI*/
-      f1[0] = - vb3x + cfact3 * vb1x;
-      f1[1] = - vb3y + cfact3 * vb1y;
-      f1[2] = - vb3z + cfact3 * vb1z;
-
-      /*FJX = -FIX
-        FJY = -FIY
-        FJZ = -FIZ*/
-      f2[0] = - f1[0];
-      f2[1] = - f1[1];
-      f2[2] = - f1[2];
-
-      /*FKX = CFACT2 * RXLK - RXJI
-        FKY = CFACT2 * RYLK - RYJI
-        FKZ = CFACT2 * RZLK - RZJI*/
-      f3[0] = cfact2 * vb3x - vb1x;
-      f3[1] = cfact2 * vb3y - vb1y;
-      f3[2] = cfact2 * vb3z - vb1z;
-
-      /*FLX = -FKX
-        FLY = -FKY
-        FLZ = -FKZ*/
-      f4[0] = - f3[0];
-      f4[1] = - f3[1];
-      f4[2] = - f3[2];
-
-      /*FIX = FIX * CFACT1
-        FIY = FIY * CFACT1
-        FIZ = FIZ * CFACT1*/
-      f1[0] *= cfact1;
-      f1[1] *= cfact1;
-      f1[2] *= cfact1;
-
-      /*FJX = FJX * CFACT1
-        FJY = FJY * CFACT1
-        FJZ = FJZ * CFACT1*/
-      f2[0] *= cfact1;
-      f2[1] *= cfact1;
-      f2[2] *= cfact1;
-
-      /*FKX = FKX * CFACT1
-        FKY = FKY * CFACT1
-        FKZ = FKZ * CFACT1*/
-      f3[0] *= cfact1;
-      f3[1] *= cfact1;
-      f3[2] *= cfact1;
-
-      /*FLX = FLX * CFACT1
-        FLY = FLY * CFACT1
-        FLZ = FLZ * CFACT1*/
-      f4[0] *= cfact1;
-      f4[1] *= cfact1;
-      f4[2] *= cfact1;
-
-      /* Apply force to each of 4 atoms */
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += f1[0];
-        f[i1].y += f1[1];
-        f[i1].z += f1[2];
-      }
-
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x += f2[0];
-        f[i2].y += f2[1];
-        f[i2].z += f2[2];
-      }
-
-      if (NEWTON_BOND || i3 < nlocal) {
-        f[i3].x += f3[0];
-        f[i3].y += f3[1];
-        f[i3].z += f3[2];
-      }
-
-      if (NEWTON_BOND || i4 < nlocal) {
-        f[i4].x += f4[0];
-        f[i4].y += f4[1];
-        f[i4].z += f4[2];
-      }
-
-      if (EVFLAG)
-        ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
-                     -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
     }
+
+    /* Apply corrections to round-off errors. */
+    if (cosphi > 1.0)  cosphi -= SMALL;
+    if (cosphi < -1.0) cosphi += SMALL;
+
+    /* Calculate the angle: */
+    double torangle = acos(cosphi);
+    cosphi = cos(torangle - chi[type]);
+
+    if (EFLAG) eimproper = 0.5 * k[type] * cosphi * cosphi;
+
+    /*
+      printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
+      printf("The ji vector: %f, %f, %f.\nThe lk vector: %f, %f, %f.\n", vb1x,vb1y,vb1z,vb3x,vb3y,vb3z);
+      printf("The cosine of the angle: %-1.16e.\n", cosphi);
+      printf("The energy of the improper: %-1.16e with prefactor %-1.16e.\n", eimproper, 0.5*k[type]);
+    */
+
+    /* Work out forces. */
+    angfac = - k[type] * cosphi;
+
+    cjiji = rjisq;
+    clklk = rlksq;
+    /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
+    clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
+
+    /*CFACT1 = CLKLK * CJIJI
+      CFACT1 = SQRT(CFACT1)
+      CFACT1 = ANGFAC / CFACT1*/
+    cfact1 = angfac / sqrt(clklk * cjiji);
+    /*CFACT2 = CLKJI / CLKLK*/
+    cfact2 = clkji / clklk;
+    /*CFACT3 = CLKJI / CJIJI*/
+    cfact3 = clkji / cjiji;
+
+    /*FIX = -RXLK + CFACT3 * RXJI
+      FIY = -RYLK + CFACT3 * RYJI
+      FIZ = -RZLK + CFACT3 * RZJI*/
+    f1[0] = - vb3x + cfact3 * vb1x;
+    f1[1] = - vb3y + cfact3 * vb1y;
+    f1[2] = - vb3z + cfact3 * vb1z;
+
+    /*FJX = -FIX
+      FJY = -FIY
+      FJZ = -FIZ*/
+    f2[0] = - f1[0];
+    f2[1] = - f1[1];
+    f2[2] = - f1[2];
+
+    /*FKX = CFACT2 * RXLK - RXJI
+      FKY = CFACT2 * RYLK - RYJI
+      FKZ = CFACT2 * RZLK - RZJI*/
+    f3[0] = cfact2 * vb3x - vb1x;
+    f3[1] = cfact2 * vb3y - vb1y;
+    f3[2] = cfact2 * vb3z - vb1z;
+
+    /*FLX = -FKX
+      FLY = -FKY
+      FLZ = -FKZ*/
+    f4[0] = - f3[0];
+    f4[1] = - f3[1];
+    f4[2] = - f3[2];
+
+    /*FIX = FIX * CFACT1
+      FIY = FIY * CFACT1
+      FIZ = FIZ * CFACT1*/
+    f1[0] *= cfact1;
+    f1[1] *= cfact1;
+    f1[2] *= cfact1;
+
+    /*FJX = FJX * CFACT1
+      FJY = FJY * CFACT1
+      FJZ = FJZ * CFACT1*/
+    f2[0] *= cfact1;
+    f2[1] *= cfact1;
+    f2[2] *= cfact1;
+
+    /*FKX = FKX * CFACT1
+      FKY = FKY * CFACT1
+      FKZ = FKZ * CFACT1*/
+    f3[0] *= cfact1;
+    f3[1] *= cfact1;
+    f3[2] *= cfact1;
+
+    /*FLX = FLX * CFACT1
+      FLY = FLY * CFACT1
+      FLZ = FLZ * CFACT1*/
+    f4[0] *= cfact1;
+    f4[1] *= cfact1;
+    f4[2] *= cfact1;
+
+    /* Apply force to each of 4 atoms */
+    if (NEWTON_BOND || i1 < nlocal) {
+      f[i1].x += f1[0];
+      f[i1].y += f1[1];
+      f[i1].z += f1[2];
+    }
+
+    if (NEWTON_BOND || i2 < nlocal) {
+      f[i2].x += f2[0];
+      f[i2].y += f2[1];
+      f[i2].z += f2[2];
+    }
+
+    if (NEWTON_BOND || i3 < nlocal) {
+      f[i3].x += f3[0];
+      f[i3].y += f3[1];
+      f[i3].z += f3[2];
+    }
+
+    if (NEWTON_BOND || i4 < nlocal) {
+      f[i4].x += f4[0];
+      f[i4].y += f4[1];
+      f[i4].z += f4[2];
+    }
+
+    if (EVFLAG)
+      ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
+                     -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
   }
 }
diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp
index e7cfa10cd4..b3f173d550 100644
--- a/src/USER-OMP/msm_cg_omp.cpp
+++ b/src/USER-OMP/msm_cg_omp.cpp
@@ -564,6 +564,6 @@ void MSMCGOMP::fieldforce_peratom()
 double MSMCGOMP::memory_usage()
 {
   double bytes = MSM::memory_usage();
-  bytes += nmax * sizeof(int);
+  bytes += (double)nmax * sizeof(int);
   return bytes;
 }
diff --git a/src/USER-OMP/pair_adp_omp.cpp b/src/USER-OMP/pair_adp_omp.cpp
index 1e0bcd214d..bd92936ecb 100644
--- a/src/USER-OMP/pair_adp_omp.cpp
+++ b/src/USER-OMP/pair_adp_omp.cpp
@@ -387,7 +387,7 @@ void PairADPOMP::eval(int iifrom, int iito, ThrData * const thr)
 double PairADPOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
-  bytes += PairADP::memory_usage();
-  bytes += (comm->nthreads-1) * nmax * (10*sizeof(double) + 3*sizeof(double *));
+  bytes += (double)PairADP::memory_usage();
+  bytes += (double)(comm->nthreads-1) * nmax * (10*sizeof(double) + 3*sizeof(double *));
   return bytes;
 }
diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp
index 2841c5e840..a82b8d575c 100644
--- a/src/USER-OMP/pair_brownian_omp.cpp
+++ b/src/USER-OMP/pair_brownian_omp.cpp
@@ -406,8 +406,8 @@ double PairBrownianOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
   bytes += PairBrownian::memory_usage();
-  bytes += nthreads * sizeof(RanMars*);
-  bytes += nthreads * sizeof(RanMars);
+  bytes += (double)nthreads * sizeof(RanMars*);
+  bytes += (double)nthreads * sizeof(RanMars);
 
   return bytes;
 }
diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp
index d02d13a74e..124617afab 100644
--- a/src/USER-OMP/pair_brownian_poly_omp.cpp
+++ b/src/USER-OMP/pair_brownian_poly_omp.cpp
@@ -396,8 +396,8 @@ double PairBrownianPolyOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
   bytes += PairBrownianPoly::memory_usage();
-  bytes += nthreads * sizeof(RanMars*);
-  bytes += nthreads * sizeof(RanMars);
+  bytes += (double)nthreads * sizeof(RanMars*);
+  bytes += (double)nthreads * sizeof(RanMars);
 
   return bytes;
 }
diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp
index 15fb9e69f9..1da7c6db60 100644
--- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp
+++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp
@@ -367,9 +367,7 @@ void PairBuckLongCoulLongOMP::compute_middle()
 
 void PairBuckLongCoulLongOMP::compute_outer(int eflag, int vflag)
 {
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);
   const int order1 = ewald_order&(1<<1);
   const int order6 = ewald_order&(1<<6);
 
diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/USER-OMP/pair_dpd_omp.cpp
index ddee900b56..97a3c5c647 100644
--- a/src/USER-OMP/pair_dpd_omp.cpp
+++ b/src/USER-OMP/pair_dpd_omp.cpp
@@ -220,8 +220,8 @@ double PairDPDOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
   bytes += PairDPD::memory_usage();
-  bytes += comm->nthreads * sizeof(RanMars*);
-  bytes += comm->nthreads * sizeof(RanMars);
+  bytes += (double)comm->nthreads * sizeof(RanMars*);
+  bytes += (double)comm->nthreads * sizeof(RanMars);
 
   return bytes;
 }
diff --git a/src/USER-OMP/pair_dpd_tstat_omp.cpp b/src/USER-OMP/pair_dpd_tstat_omp.cpp
index 9695895ddc..5e1b145494 100644
--- a/src/USER-OMP/pair_dpd_tstat_omp.cpp
+++ b/src/USER-OMP/pair_dpd_tstat_omp.cpp
@@ -220,8 +220,8 @@ double PairDPDTstatOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
   bytes += PairDPDTstat::memory_usage();
-  bytes += comm->nthreads * sizeof(RanMars*);
-  bytes += comm->nthreads * sizeof(RanMars);
+  bytes += (double)comm->nthreads * sizeof(RanMars*);
+  bytes += (double)comm->nthreads * sizeof(RanMars);
 
   return bytes;
 }
diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
index 9dceea1239..9abc0c236e 100644
--- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
+++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
@@ -309,7 +309,7 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr)
 double PairHbondDreidingLJOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
-  bytes += comm->nthreads * 2 * sizeof(double);
+  bytes += (double)comm->nthreads * 2 * sizeof(double);
   bytes += PairHbondDreidingLJ::memory_usage();
 
   return bytes;
diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
index 531131885d..1cc416219d 100644
--- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
+++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
@@ -308,7 +308,7 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr)
 double PairHbondDreidingMorseOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
-  bytes += comm->nthreads * 2 * sizeof(double);
+  bytes += (double)comm->nthreads * 2 * sizeof(double);
   bytes += PairHbondDreidingMorse::memory_usage();
 
   return bytes;
diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp
index ca66f3c1c0..980efb7c84 100644
--- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp
@@ -366,9 +366,7 @@ void PairLJLongCoulLongOMP::compute_middle()
 
 void PairLJLongCoulLongOMP::compute_outer(int eflag, int vflag)
 {
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);
   const int order1 = ewald_order&(1<<1);
   const int order6 = ewald_order&(1<<6);
 
diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
index 4dadd0a1ea..bf8ac76740 100644
--- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
@@ -425,9 +425,7 @@ void PairLJLongTIP4PLongOMP::compute_middle()
 
 void PairLJLongTIP4PLongOMP::compute_outer(int eflag, int vflag)
 {
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = vflag_fdotr = 0;
+  ev_init(eflag,vflag);
   const int order1 = ewald_order&(1<<1);
   const int order6 = ewald_order&(1<<6);
 
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
index 7fe6a41e9d..5eb939cf8c 100644
--- a/src/USER-OMP/reaxc_forces_omp.cpp
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -145,7 +145,7 @@ void Compute_Total_ForceOMP( reax_system *system, control_params *control,
 
   int natoms = system->N;
   int nthreads = control->nthreads;
-  long totalReductionSize = system->N * nthreads;
+  long totalReductionSize = (bigint)system->N * nthreads;
   reax_list *bonds = (*lists) + BONDS;
 
 #if defined(_OPENMP)
@@ -381,8 +381,8 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control,
 #else
     int tid = 0;
 #endif
-    long reductionOffset = system->N * tid;
-    long totalReductionSize = system->N * nthreads;
+    long reductionOffset = (bigint)system->N * tid;
+    long totalReductionSize = (bigint)system->N * nthreads;
 
 #if defined(_OPENMP)
 #pragma omp for schedule(dynamic,50) reduction(+:num_bonds)
diff --git a/src/USER-OMP/thr_data.cpp b/src/USER-OMP/thr_data.cpp
index 6a0ce9ba3e..2935e87d04 100644
--- a/src/USER-OMP/thr_data.cpp
+++ b/src/USER-OMP/thr_data.cpp
@@ -278,8 +278,8 @@ void ThrData::virial_fdotr_compute(double **x, int nlocal, int nghost, int nfirs
 double ThrData::memory_usage()
 {
   double bytes = (7 + 6*6) * sizeof(double);
-  bytes += 2 * sizeof(double*);
-  bytes += 4 * sizeof(int);
+  bytes += (double)2 * sizeof(double*);
+  bytes += (double)4 * sizeof(int);
 
   return bytes;
 }
diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp
index e3ea7a52e7..30fb7baad5 100644
--- a/src/USER-PHONON/fix_phonon.cpp
+++ b/src/USER-PHONON/fix_phonon.cpp
@@ -42,8 +42,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
 #define MAXLINE 512
 
 enum{FORWARD=-1,BACKWARD=1};
@@ -338,7 +336,7 @@ void FixPhonon::end_of_step()
   double xcur[3];
 
   // to get the current temperature
-  if (!(temperature->invoked_flag & INVOKED_VECTOR)) temperature->compute_vector();
+  if (!(temperature->invoked_flag & Compute::INVOKED_VECTOR)) temperature->compute_vector();
   for (idim = 0; idim < sysdim; ++idim) TempSum[idim] += temperature->vector[idim];
 
   // evaluate R(r) on local proc
@@ -426,7 +424,7 @@ void FixPhonon::end_of_step()
 
 double FixPhonon::memory_usage()
 {
-  double bytes = sizeof(double)*2*mynq
+  double bytes = (double)sizeof(double)*2*mynq
                + sizeof(std::map<int,int>)*2*ngroup
                + sizeof(double)*(ngroup*(3*sysdim+2)+mynpt*fft_dim*2)
                + sizeof(std::complex<double>)*MAX(1,mynq)*fft_dim *(1+2*fft_dim)
@@ -725,7 +723,7 @@ void FixPhonon::postprocess( )
     fwrite(&nucell, sizeof(int),    1, fp_bin);
     fwrite(&boltz,  sizeof(double), 1, fp_bin);
 
-    fwrite(Phi_all[0],sizeof(double),ntotal*fft_dim2*2,fp_bin);
+    fwrite(Phi_all[0],sizeof(double),(bigint)ntotal*fft_dim2*2,fp_bin);
 
     fwrite(&TempAve,      sizeof(double),1,      fp_bin);
     fwrite(&basevec[0],   sizeof(double),9,      fp_bin);
diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index e2246adcd9..1217237e19 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -49,7 +49,6 @@ static char plumed_default_kernel[] = "PLUMED_KERNEL=" PLUMED_QUOTE(__PLUMED_DEF
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-#define INVOKED_SCALAR 1
 
 FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
@@ -210,9 +209,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   double dt=update->dt;
   p->cmd("setTimestep",&dt);
 
-  virial_flag=1;
-  thermo_virial=1;
   scalar_flag = 1;
+  energy_global_flag = virial_global_flag = 1;
+  thermo_energy = thermo_virial = 1;
 
   // This is the real initialization:
 
@@ -288,7 +287,6 @@ int FixPlumed::setmask()
   // set with a bitmask how and when apply the force from plumed
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp
index db472aac85..376253dd84 100644
--- a/src/USER-PTM/compute_ptm_atom.cpp
+++ b/src/USER-PTM/compute_ptm_atom.cpp
@@ -333,7 +333,7 @@ void ComputePTMAtom::compute_peratom() {
 ------------------------------------------------------------------------- */
 
 double ComputePTMAtom::memory_usage() {
-  double bytes = nmax * NUM_COLUMNS * sizeof(double);
-  bytes += nmax * sizeof(double);
+  double bytes = (double)nmax * NUM_COLUMNS * sizeof(double);
+  bytes += (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-QMMM/fix_qmmm.cpp b/src/USER-QMMM/fix_qmmm.cpp
index f352cce827..6689ebdb9d 100644
--- a/src/USER-QMMM/fix_qmmm.cpp
+++ b/src/USER-QMMM/fix_qmmm.cpp
@@ -826,8 +826,8 @@ double FixQMMM::memory_usage(void)
   double bytes;
 
   bytes = sizeof(FixQMMM);
-  bytes += maxbuf;
-  bytes += 6*num_qm*sizeof(double);
+  bytes += (double)maxbuf;
+  bytes += (double)6*num_qm*sizeof(double);
 
   return bytes;
 }
diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp
index 2257c9992e..b221ecbca8 100644
--- a/src/USER-QTB/fix_qbmsst.cpp
+++ b/src/USER-QTB/fix_qbmsst.cpp
@@ -21,7 +21,6 @@
 #include <cmath>
 #include <cstring>
 
-
 #include "atom.h"
 #include "force.h"
 #include "update.h"
@@ -35,8 +34,6 @@
 #include "kspace.h"
 #include "math_const.h"
 
-
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -44,8 +41,8 @@ using namespace MathConst;
 /* ----------------------------------------------------------------------
    read parameters
 ------------------------------------------------------------------------- */
-FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
+
+FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   if (narg < 5) error->all(FLERR,"Illegal fix qbmsst command");
 
@@ -66,6 +63,7 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix qbmsst command");
 
   // default parameters
+
   global_freq = 1;
   extscalar = 1;
   extvector = 0;
@@ -75,6 +73,7 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   vector_flag = 1;
   size_vector = 5;
+  ecouple_flag = 1;
 
   qmass = 1.0e1;
   mu = 0.0;
@@ -96,6 +95,7 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) :
   qtb_set = 0;
 
   // reading parameters
+
   int iarg = 5;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"q") == 0) {
@@ -282,6 +282,7 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) :
 /* ----------------------------------------------------------------------
    release memories
 ------------------------------------------------------------------------- */
+
 FixQBMSST::~FixQBMSST()
 {
   delete [] rfix;
@@ -309,18 +310,19 @@ FixQBMSST::~FixQBMSST()
 /* ----------------------------------------------------------------------
    setmask
 ------------------------------------------------------------------------- */
+
 int FixQBMSST::setmask()
 {
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
 /* ----------------------------------------------------------------------
    fix initiation
 ------------------------------------------------------------------------- */
+
 void FixQBMSST::init()
 {
   // copy parameters from other classes
@@ -929,6 +931,7 @@ int FixQBMSST::modify_param(int narg, char **arg)
 /* ----------------------------------------------------------------------
    compute scalar
 ------------------------------------------------------------------------- */
+
 double FixQBMSST::compute_scalar()
 {
   // compute new pressure and volume.
@@ -1045,7 +1048,6 @@ double FixQBMSST::compute_etotal()
 {
   double epot,ekin,etot;
   epot = pe->compute_scalar();
-  if (thermo_energy) epot -= compute_scalar();
   ekin = temperature->compute_scalar();
   ekin *= 0.5 * temperature->dof * force->boltz;
   etot = epot+ekin;
@@ -1057,12 +1059,12 @@ double FixQBMSST::compute_etotal()
 ------------------------------------------------------------------------- */
 double FixQBMSST::compute_egrand()
 {
-  double epot,ekin,etot;
+  double epot,ekin,ecouple,etot;
   epot = pe->compute_scalar();
-  if (!thermo_energy) epot += compute_scalar();
   ekin = temperature->compute_scalar();
   ekin *= 0.5 * temperature->dof * force->boltz;
-  etot = epot+ekin;
+  ecouple = compute_scalar();
+  etot = epot + ekin + ecouple;
   return etot;
 }
 
@@ -1122,10 +1124,10 @@ double FixQBMSST::memory_usage()
 {
   double bytes = 0.0;
   // random_arrays memory usage
-  bytes += (atom->nmax* 6*N_f * sizeof(double));
+  bytes += (double)(atom->nmax* 6*N_f * sizeof(double));
   // fran memory usage
-  bytes += (atom->nmax* 3 * sizeof(double));
-  bytes += (4*N_f * sizeof(double));
+  bytes += (double)(atom->nmax* 3 * sizeof(double));
+  bytes += (double)(4*N_f * sizeof(double));
   return bytes;
 }
 
diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp
index 31f0808ca7..4c79fbeaae 100644
--- a/src/USER-QTB/fix_qtb.cpp
+++ b/src/USER-QTB/fix_qtb.cpp
@@ -33,8 +33,6 @@
 #include "memory.h"
 #include "error.h"
 
-
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -48,9 +46,6 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 3) error->all(FLERR,"Illegal fix qtb command");
 
   // default parameters
-  global_freq = 1;
-  extscalar = 1;
-  nevery = 1;
 
   t_target = 300.0;
   t_period = 1.0;
@@ -147,7 +142,6 @@ int FixQTB::setmask()
   int mask = 0;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -375,10 +369,10 @@ double FixQTB::memory_usage()
 {
   double bytes = 0.0;
   // random_arrays memory usage
-  bytes += (atom->nmax* 6*N_f * sizeof(double));
+  bytes += (double)(atom->nmax* 6*N_f * sizeof(double));
   // fran memory usage
-  bytes += (atom->nmax* 3 * sizeof(double));
-  bytes += (4*N_f * sizeof(double));
+  bytes += (double)(atom->nmax* 3 * sizeof(double));
+  bytes += (double)(4*N_f * sizeof(double));
   return bytes;
 }
 
diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp
index e1b7ff4fa6..91354506d1 100644
--- a/src/USER-REACTION/fix_bond_react.cpp
+++ b/src/USER-REACTION/fix_bond_react.cpp
@@ -88,6 +88,9 @@ enum{ATOM,FRAG};
 // keyword values that accept variables as input
 enum{NEVERY,RMIN,RMAX,PROB};
 
+// flag for one-proc vs shared reaction sites
+enum{LOCAL,GLOBAL};
+
 // values for molecule_keyword
 enum{OFF,INTER,INTRA};
 
@@ -208,6 +211,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(limit_duration,nreacts,"bond/react:limit_duration");
   memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag");
   memory->create(custom_charges_fragid,nreacts,"bond/react:custom_charges_fragid");
+  memory->create(create_atoms_flag,nreacts,"bond/react:create_atoms_flag");
+  memory->create(modify_create_fragid,nreacts,"bond/react:modify_create_fragid");
+  memory->create(overlapsq,nreacts,"bond/react:overlapsq");
   memory->create(molecule_keyword,nreacts,"bond/react:molecule_keyword");
   memory->create(nconstraints,nreacts,"bond/react:nconstraints");
   memory->create(constraintstr,nreacts,MAXLINE,"bond/react:constraintstr");
@@ -231,6 +237,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     max_rxn[i] = INT_MAX;
     stabilize_steps_flag[i] = 0;
     custom_charges_fragid[i] = -1;
+    create_atoms_flag[i] = 0;
+    modify_create_fragid[i] = -1;
+    overlapsq[i] = 0;
     molecule_keyword[i] = OFF;
     nconstraints[i] = 0;
     // set default limit duration to 60 timesteps
@@ -396,6 +405,28 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
         else if (strcmp(arg[iarg+1],"intra") == 0) molecule_keyword[rxn] = INTRA;
         else error->one(FLERR,"Bond/react: Illegal option for 'molecule' keyword");
         iarg += 2;
+      } else if (strcmp(arg[iarg],"modify_create") == 0) {
+        if (iarg++ > narg) error->all(FLERR,"Illegal fix bond/react command: "
+                                      "'modify_create' has too few arguments");
+        while (iarg < narg && strcmp(arg[iarg],"react") != 0 ) {
+          if (strcmp(arg[iarg],"fit") == 0) {
+            if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: "
+                                          "'modify_create' has too few arguments");
+            if (strcmp(arg[iarg+1],"all") == 0) modify_create_fragid[rxn] = -1; //default
+            else {
+              modify_create_fragid[rxn] = atom->molecules[reacted_mol[rxn]]->findfragment(arg[iarg+1]);
+              if (modify_create_fragid[rxn] < 0) error->one(FLERR,"Bond/react: Molecule fragment for "
+                                                             "'modify_create' keyword does not exist");
+            }
+            iarg += 2;
+          } else if (strcmp(arg[iarg],"overlap") == 0) {
+            if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: "
+                                          "'modify_create' has too few arguments");
+            overlapsq[rxn] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+            overlapsq[rxn] *= overlapsq[rxn];
+            iarg += 2;
+          } else break;
+        }
       } else error->all(FLERR,"Illegal fix bond/react command: unknown keyword");
     }
   }
@@ -412,6 +443,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms");
   memory->create(custom_charges,max_natoms,nreacts,"bond/react:custom_charges");
   memory->create(delete_atoms,max_natoms,nreacts,"bond/react:delete_atoms");
+  memory->create(create_atoms,max_natoms,nreacts,"bond/react:create_atoms");
   memory->create(chiral_atoms,max_natoms,6,nreacts,"bond/react:chiral_atoms");
 
   for (int j = 0; j < nreacts; j++)
@@ -419,9 +451,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
       edge[i][j] = 0;
       custom_charges[i][j] = 1; // update all partial charges by default
       delete_atoms[i][j] = 0;
+      create_atoms[i][j] = 0;
       for (int k = 0; k < 6; k++) {
         chiral_atoms[i][k][j] = 0;
       }
+      // default equivalences to their own mol index
+      // all but created atoms will be updated
+      for (int m = 0; m < 2; m++) {
+        equivalences[i][m][j] = i+1;
+      }
     }
 
   // read all map files afterward
@@ -431,11 +469,13 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     twomol = atom->molecules[reacted_mol[i]];
     onemol->check_attributes(0);
     twomol->check_attributes(0);
-    if (onemol->natoms != twomol->natoms)
-      error->all(FLERR,"Bond/react: Reaction templates must contain the same number of atoms");
     get_molxspecials();
     read(i);
     fclose(fp);
+    if (ncreate == 0 && onemol->natoms != twomol->natoms)
+      error->all(FLERR,"Bond/react: Reaction templates must contain the same number of atoms");
+    else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms)
+      error->all(FLERR,"Bond/react: Incorrect number of created atoms");
     iatomtype[i] = onemol->type[ibonding[i]-1];
     jatomtype[i] = onemol->type[jbonding[i]-1];
     find_landlocked_atoms(i);
@@ -497,11 +537,10 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   nmax = 0;
   partner = finalpartner = nullptr;
   distsq = nullptr;
-  probability = nullptr;
-  maxcreate = 0;
-  created = nullptr;
-  ncreate = nullptr;
-  allncreate = 0;
+  maxattempt = 0;
+  attempt = nullptr;
+  nattempt = nullptr;
+  allnattempt = 0;
   local_num_mega = 0;
   ghostly_num_mega = 0;
   restore =  nullptr;
@@ -543,18 +582,19 @@ FixBondReact::~FixBondReact()
 
   memory->destroy(partner);
   memory->destroy(finalpartner);
-  memory->destroy(ncreate);
+  memory->destroy(nattempt);
   memory->destroy(distsq);
-  memory->destroy(probability);
-  memory->destroy(created);
+  memory->destroy(attempt);
   memory->destroy(edge);
   memory->destroy(equivalences);
   memory->destroy(reverse_equiv);
   memory->destroy(landlocked_atoms);
   memory->destroy(custom_charges);
   memory->destroy(delete_atoms);
+  memory->destroy(create_atoms);
   memory->destroy(chiral_atoms);
 
+  memory->destroy(rxn_name);
   memory->destroy(nevery);
   memory->destroy(cutsq);
   memory->destroy(unreacted_mol);
@@ -572,7 +612,10 @@ FixBondReact::~FixBondReact()
   memory->destroy(molecule_keyword);
   memory->destroy(constraints);
   memory->destroy(nconstraints);
-  // need to delete rxn_name and constraintstr
+  memory->destroy(constraintstr);
+  memory->destroy(create_atoms_flag);
+  memory->destroy(modify_create_fragid);
+  memory->destroy(overlapsq);
 
   memory->destroy(iatomtype);
   memory->destroy(jatomtype);
@@ -777,7 +820,7 @@ void FixBondReact::init()
 
   // check cutoff for iatomtype,jatomtype
   for (int i = 0; i < nreacts; i++) {
-    if (closeneigh[i] == -1) // indicates will search for non-bonded bonding atoms
+    if (!utils::strmatch(force->pair_style,"^hybrid"))
       if (force->pair == nullptr || cutsq[i][1] > force->pair->cutsq[iatomtype[i]][jatomtype[i]])
         error->all(FLERR,"Bond/react: Fix bond/react cutoff is longer than pairwise cutoff");
   }
@@ -825,6 +868,9 @@ void FixBondReact::post_integrate()
     ghostly_rxn_count[i] = 0;
     nlocalskips[i] = 0;
     nghostlyskips[i] = 0;
+    // update reaction probability
+    if (var_flag[PROB][i])
+      fraction[i] = input->variable->compute_equal(var_id[PROB][i]);
   }
 
   if (nevery_check) {
@@ -844,19 +890,17 @@ void FixBondReact::post_integrate()
     memory->destroy(partner);
     memory->destroy(finalpartner);
     memory->destroy(distsq);
-    memory->destroy(ncreate);
-    memory->destroy(probability);
+    memory->destroy(nattempt);
     nmax = atom->nmax;
     memory->create(partner,nmax,"bond/react:partner");
     memory->create(finalpartner,nmax,"bond/react:finalpartner");
     memory->create(distsq,nmax,2,"bond/react:distsq");
-    memory->create(ncreate,nreacts,"bond/react:ncreate");
-    memory->create(probability,nmax,"bond/react:probability");
+    memory->create(nattempt,nreacts,"bond/react:nattempt");
   }
 
-  // reset create counts
+  // reset 'attempt' counts
   for (int i = 0; i < nreacts; i++) {
-    ncreate[i] = 0;
+    nattempt[i] = 0;
   }
 
   int nlocal = atom->nlocal;
@@ -917,28 +961,17 @@ void FixBondReact::post_integrate()
       comm->reverse_comm_fix(this);
     }
 
-    // update reaction probability
-    if (var_flag[PROB][rxnID])
-      fraction[rxnID] = input->variable->compute_equal(var_id[PROB][rxnID]);
-
     // each atom now knows its winning partner
-    // for prob check, generate random value for each atom with a bond partner
-    // forward comm of partner and random value, so ghosts have it
-
-    if (fraction[rxnID] < 1.0) {
-      for (int i = 0; i < nlocal; i++)
-        if (partner[i]) probability[i] = random[rxnID]->uniform();
-    }
+    // forward comm of partner, so ghosts have it
 
     commflag = 2;
     comm->forward_comm_fix(this,2);
 
     // consider for reaction:
     // only if both atoms list each other as winning bond partner
-    //   and probability constraint is satisfied
     // if other atom is owned by another proc, it should do same thing
 
-    int temp_ncreate = 0;
+    int temp_nattempt = 0;
     for (int i = 0; i < nlocal; i++) {
       if (partner[i] == 0) {
         continue;
@@ -949,27 +982,17 @@ void FixBondReact::post_integrate()
         continue;
       }
 
-      // apply probability constraint using RN for atom with smallest ID
-
-      if (fraction[rxnID] < 1.0) {
-        if (tag[i] < tag[j]) {
-          if (probability[i] >= fraction[rxnID]) continue;
-        } else {
-          if (probability[j] >= fraction[rxnID]) continue;
-        }
-      }
-
-      // store final created bond partners and count the rxn possibility once
+      // store final bond partners and count the rxn possibility once
 
       finalpartner[i] = tag[j];
       finalpartner[j] = tag[i];
 
-      if (tag[i] < tag[j]) temp_ncreate++;
+      if (tag[i] < tag[j]) temp_nattempt++;
     }
 
     // cycle loop if no even eligible bonding atoms were found (on any proc)
     int some_chance;
-    MPI_Allreduce(&temp_ncreate,&some_chance,1,MPI_INT,MPI_SUM,world);
+    MPI_Allreduce(&temp_nattempt,&some_chance,1,MPI_INT,MPI_SUM,world);
     if (!some_chance) continue;
 
     // communicate final partner
@@ -977,7 +1000,7 @@ void FixBondReact::post_integrate()
     commflag = 3;
     comm->forward_comm_fix(this);
 
-    // add instance to 'created' only if this processor
+    // add instance to 'attempt' only if this processor
     // owns the atoms with smaller global ID
     // NOTE: we no longer care about ghost-ghost instances as bond/create did
     // this is because we take care of updating topology later (and differently)
@@ -986,23 +1009,28 @@ void FixBondReact::post_integrate()
       if (finalpartner[i] == 0) continue;
 
       j = atom->map(finalpartner[i]);
-      // if (j < 0 || tag[i] < tag[j]) {
-      if (tag[i] < tag[j]) { //atom->map(std::min(tag[i],tag[j])) <= nlocal &&
-        if (ncreate[rxnID] == maxcreate) {
-          maxcreate += DELTA;
-          // third column of 'created': bond/react integer ID
-          memory->grow(created,maxcreate,2,nreacts,"bond/react:created");
+      if (tag[i] < tag[j]) {
+        if (nattempt[rxnID] > maxattempt-2) {
+          maxattempt += DELTA;
+          // third dim of 'attempt': bond/react integer ID
+          memory->grow(attempt,maxattempt,2,nreacts,"bond/react:attempt");
         }
         // to ensure types remain in same order
-        // unnecessary now taken from reaction map file
         if (iatomtype[rxnID] == type[i]) {
-          created[ncreate[rxnID]][0][rxnID] = tag[i];
-          created[ncreate[rxnID]][1][rxnID] = finalpartner[i];
+          attempt[nattempt[rxnID]][0][rxnID] = tag[i];
+          attempt[nattempt[rxnID]][1][rxnID] = finalpartner[i];
+          nattempt[rxnID]++;
+          // add another attempt if initiator atoms are same type
+          if (iatomtype[rxnID] == jatomtype[rxnID]) {
+            attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i];
+            attempt[nattempt[rxnID]][1][rxnID] = tag[i];
+            nattempt[rxnID]++;
+          }
         } else {
-          created[ncreate[rxnID]][0][rxnID] = finalpartner[i];
-          created[ncreate[rxnID]][1][rxnID] = tag[i];
+          attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i];
+          attempt[nattempt[rxnID]][1][rxnID] = tag[i];
+          nattempt[rxnID]++;
         }
-        ncreate[rxnID]++;
       }
     }
   }
@@ -1010,11 +1038,11 @@ void FixBondReact::post_integrate()
   // break loop if no even eligible bonding atoms were found (on any proc)
   int some_chance;
 
-  allncreate = 0;
+  allnattempt = 0;
   for (int i = 0; i < nreacts; i++)
-    allncreate += ncreate[i];
+    allnattempt += nattempt[i];
 
-  MPI_Allreduce(&allncreate,&some_chance,1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(&allnattempt,&some_chance,1,MPI_INT,MPI_SUM,world);
   if (!some_chance) {
     unlimit_bond();
     return;
@@ -1242,13 +1270,13 @@ void FixBondReact::superimpose_algorithm()
   memory->create(restore_pt,MAXGUESS,4,"bond/react:restore_pt");
   memory->create(pioneers,max_natoms,"bond/react:pioneers");
   memory->create(restore,max_natoms,MAXGUESS*4,"bond/react:restore");
-  memory->create(local_mega_glove,max_natoms+1,allncreate,"bond/react:local_mega_glove");
-  memory->create(ghostly_mega_glove,max_natoms+1,allncreate,"bond/react:ghostly_mega_glove");
+  memory->create(local_mega_glove,max_natoms+1,allnattempt,"bond/react:local_mega_glove");
+  memory->create(ghostly_mega_glove,max_natoms+1,allnattempt,"bond/react:ghostly_mega_glove");
 
   attempted_rxn = 1;
 
   for (int i = 0; i < max_natoms+1; i++) {
-    for (int j = 0; j < allncreate; j++) {
+    for (int j = 0; j < allnattempt; j++) {
       local_mega_glove[i][j] = 0;
       ghostly_mega_glove[i][j] = 0;
     }
@@ -1256,7 +1284,7 @@ void FixBondReact::superimpose_algorithm()
 
   // let's finally begin the superimpose loop
   for (rxnID = 0; rxnID < nreacts; rxnID++) {
-    for (lcl_inst = 0; lcl_inst < ncreate[rxnID]; lcl_inst++) {
+    for (lcl_inst = 0; lcl_inst < nattempt[rxnID]; lcl_inst++) {
 
       onemol = atom->molecules[unreacted_mol[rxnID]];
       twomol = atom->molecules[reacted_mol[rxnID]];
@@ -1279,10 +1307,10 @@ void FixBondReact::superimpose_algorithm()
       int myjbonding = jbonding[rxnID];
 
       glove[myibonding-1][0] = myibonding;
-      glove[myibonding-1][1] = created[lcl_inst][0][rxnID];
+      glove[myibonding-1][1] = attempt[lcl_inst][0][rxnID];
       glove_counter++;
       glove[myjbonding-1][0] = myjbonding;
-      glove[myjbonding-1][1] = created[lcl_inst][1][rxnID];
+      glove[myjbonding-1][1] = attempt[lcl_inst][1][rxnID];
       glove_counter++;
 
       // special case, only two atoms in reaction templates
@@ -1295,10 +1323,14 @@ void FixBondReact::superimpose_algorithm()
              (nxspecial[local_atom1][0] == 0 ||
               xspecial[local_atom1][0] == atom->tag[local_atom2]) &&
              check_constraints()) {
-          status = ACCEPT;
-          glove_ghostcheck();
-        } else
-          status = REJECT;
+          if (fraction[rxnID] < 1.0 &&
+              random[rxnID]->uniform() >= fraction[rxnID]) {
+            status = REJECT;
+          } else {
+            status = ACCEPT;
+            glove_ghostcheck();
+          }
+        } else status = REJECT;
       }
 
       avail_guesses = 0;
@@ -1335,8 +1367,11 @@ void FixBondReact::superimpose_algorithm()
           }
         }
 
-        if (status == ACCEPT && check_constraints()) { // reaction site found successfully!
-          glove_ghostcheck();
+        // reaction site found successfully!
+        if (status == ACCEPT) {
+          if (fraction[rxnID] < 1.0 &&
+              random[rxnID]->uniform() >= fraction[rxnID]) status = REJECT;
+          else glove_ghostcheck();
         }
         hang_catch++;
         // let's go ahead and catch the simplest of hangs
@@ -1353,15 +1388,21 @@ void FixBondReact::superimpose_algorithm()
   global_megasize = 0;
 
   ghost_glovecast(); // consolidate all mega_gloves to all processors
-  dedup_mega_gloves(0); // make sure atoms aren't added to more than one reaction
+  dedup_mega_gloves(LOCAL); // make sure atoms aren't added to more than one reaction
 
   MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world);
 
+  int rxnflag = 0;
   if (me == 0)
-    for (int i = 0; i < nreacts; i++)
+    for (int i = 0; i < nreacts; i++) {
       reaction_count_total[i] += reaction_count[i] + ghostly_rxn_count[i];
+      rxnflag += reaction_count[i] + ghostly_rxn_count[i];
+    }
 
   MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world);
+  MPI_Bcast(&rxnflag, 1, MPI_INT, 0, world);
+
+  if (!rxnflag) return;
 
   // check if we overstepped our reaction limit
   for (int i = 0; i < nreacts; i++) {
@@ -1405,8 +1446,8 @@ void FixBondReact::superimpose_algorithm()
   next_reneighbor = update->ntimestep;
 
   // call limit_bond in 'global_mega_glove mode.' oh, and local mode
-  limit_bond(0); // add reacting atoms to nve/limit
-  limit_bond(1);
+  limit_bond(LOCAL); // add reacting atoms to nve/limit
+  limit_bond(GLOBAL);
   update_everything(); // change topology
 }
 
@@ -1577,8 +1618,8 @@ void FixBondReact::check_a_neighbor()
 
             glove_counter++;
             if (glove_counter == onemol->natoms) {
-              status = ACCEPT;
-              ring_check();
+              if (ring_check() && check_constraints()) status = ACCEPT;
+              else status = GUESSFAIL;
               return;
             }
             // status should still == PROCEED
@@ -1629,8 +1670,8 @@ void FixBondReact::check_a_neighbor()
 
         glove_counter++;
         if (glove_counter == onemol->natoms) {
-          status = ACCEPT;
-          ring_check();
+          if (ring_check() && check_constraints()) status = ACCEPT;
+          else status = GUESSFAIL;
           return;
           // will never complete here when there are edge atoms
           // ...actually that could be wrong if people get creative...shouldn't affect anything
@@ -1741,8 +1782,8 @@ void FixBondReact::inner_crosscheck_loop()
   }
   glove_counter++;
   if (glove_counter == onemol->natoms) {
-    status = ACCEPT;
-    ring_check();
+    if (ring_check() && check_constraints()) status = ACCEPT;
+    else status = GUESSFAIL;
     return;
   }
   status = CONTINUE;
@@ -1753,21 +1794,17 @@ void FixBondReact::inner_crosscheck_loop()
   Necessary for certain ringed structures
 ------------------------------------------------------------------------- */
 
-void FixBondReact::ring_check()
+int FixBondReact::ring_check()
 {
   // ring_check can be made more efficient by re-introducing 'frozen' atoms
   // 'frozen' atoms have been assigned and also are no longer pioneers
 
   // double check the number of neighbors match for all non-edge atoms
   // otherwise, atoms at 'end' of symmetric ring can behave like edge atoms
-  for (int i = 0; i < onemol->natoms; i++) {
-    if (edge[i][rxnID] == 0) {
-      if (onemol_nxspecial[i][0] != nxspecial[atom->map(glove[i][1])][0]) {
-        status = GUESSFAIL;
-        return;
-      }
-    }
-  }
+  for (int i = 0; i < onemol->natoms; i++)
+    if (edge[i][rxnID] == 0 &&
+        onemol_nxspecial[i][0] != nxspecial[atom->map(glove[i][1])][0])
+      return 0;
 
   for (int i = 0; i < onemol->natoms; i++) {
     for (int j = 0; j < onemol_nxspecial[i][0]; j++) {
@@ -1779,12 +1816,10 @@ void FixBondReact::ring_check()
           break;
         }
       }
-      if (ring_fail == 1) {
-        status = GUESSFAIL;
-        return;
-      }
+      if (ring_fail == 1) return 0;
     }
   }
+  return 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -1912,7 +1947,7 @@ int FixBondReact::check_constraints()
       }
       if (ANDgate != 1) satisfied[i] = 0;
     } else if (constraints[i][rxnID].type == ARRHENIUS) {
-      t = get_temperature();
+      t = get_temperature(glove,0,1);
       prrhob = constraints[i][rxnID].par[1]*pow(t,constraints[i][rxnID].par[2])*
         exp(-constraints[i][rxnID].par[3]/(force->boltz*t));
       if (prrhob < rrhandom[(int) constraints[i][rxnID].par[0]]->uniform()) satisfied[i] = 0;
@@ -2044,7 +2079,7 @@ void FixBondReact::get_IDcoords(int mode, int myID, double *center)
 compute local temperature: average over all atoms in reaction template
 ------------------------------------------------------------------------- */
 
-double FixBondReact::get_temperature()
+double FixBondReact::get_temperature(tagint **myglove, int row_offset, int col)
 {
   int i,ilocal;
   double adof = domain->dimension;
@@ -2058,13 +2093,13 @@ double FixBondReact::get_temperature()
 
   if (rmass) {
     for (i = 0; i < onemol->natoms; i++) {
-      ilocal = atom->map(glove[i][1]);
+      ilocal = atom->map(myglove[i+row_offset][col]);
       t += (v[ilocal][0]*v[ilocal][0] + v[ilocal][1]*v[ilocal][1] +
             v[ilocal][2]*v[ilocal][2]) * rmass[ilocal];
     }
   } else {
     for (i = 0; i < onemol->natoms; i++) {
-      ilocal = atom->map(glove[i][1]);
+      ilocal = atom->map(myglove[i+row_offset][col]);
       t += (v[ilocal][0]*v[ilocal][0] + v[ilocal][1]*v[ilocal][1] +
             v[ilocal][2]*v[ilocal][2]) * mass[type[ilocal]];
     }
@@ -2169,7 +2204,8 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
 
   // always remove edge atoms from landlocked list
   for (int i = 0; i < twomol->natoms; i++) {
-    if (edge[equivalences[i][1][myrxn]-1][myrxn] == 1) landlocked_atoms[i][myrxn] = 0;
+    if (create_atoms[i][myrxn] == 0 && edge[equivalences[i][1][myrxn]-1][myrxn] == 1)
+      landlocked_atoms[i][myrxn] = 0;
     else landlocked_atoms[i][myrxn] = 1;
   }
   int nspecial_limit = -1;
@@ -2193,44 +2229,48 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
   // bad molecule templates check
   // if atoms change types, but aren't landlocked, that's bad
   for (int i = 0; i < twomol->natoms; i++) {
-    if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0) {
-      char str[128];
-      snprintf(str,128,"Bond/react: Atom type affected by reaction %s too close to template edge",rxn_name[myrxn]);
-      error->all(FLERR,str);
+    if (create_atoms[i][myrxn] == 0) {
+      if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0) {
+        char str[128];
+        snprintf(str,128,"Bond/react: Atom type affected by reaction %s too close to template edge",rxn_name[myrxn]);
+        error->all(FLERR,str);
+      }
     }
   }
 
   // additionally, if a bond changes type, but neither involved atom is landlocked, bad
   // would someone want to change an angle type but not bond or atom types? (etc.) ...hopefully not yet
   for (int i = 0; i < twomol->natoms; i++) {
-    if (landlocked_atoms[i][myrxn] == 0) {
-      for (int j = 0; j < twomol->num_bond[i]; j++) {
-        int twomol_atomj = twomol->bond_atom[i][j];
-        if (landlocked_atoms[twomol_atomj-1][myrxn] == 0) {
-          int onemol_atomi = equivalences[i][1][myrxn];
-          int onemol_batom;
-          for (int m = 0; m < onemol->num_bond[onemol_atomi-1]; m++) {
-            onemol_batom = onemol->bond_atom[onemol_atomi-1][m];
-            if (onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) {
-              if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]) {
-                char str[128];
-                snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]);
-                error->all(FLERR,str);
-              }
-            }
-          }
-          if (newton_bond) {
-            int onemol_atomj = equivalences[twomol_atomj-1][1][myrxn];
-            for (int m = 0; m < onemol->num_bond[onemol_atomj-1]; m++) {
-              onemol_batom = onemol->bond_atom[onemol_atomj-1][m];
-              if (onemol_batom == equivalences[i][1][myrxn]) {
-                if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]) {
+    if (create_atoms[i][myrxn] == 0) {
+      if (landlocked_atoms[i][myrxn] == 0) {
+        for (int j = 0; j < twomol->num_bond[i]; j++) {
+          int twomol_atomj = twomol->bond_atom[i][j];
+          if (landlocked_atoms[twomol_atomj-1][myrxn] == 0) {
+            int onemol_atomi = equivalences[i][1][myrxn];
+            int onemol_batom;
+            for (int m = 0; m < onemol->num_bond[onemol_atomi-1]; m++) {
+              onemol_batom = onemol->bond_atom[onemol_atomi-1][m];
+              if (onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) {
+                if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]) {
                   char str[128];
                   snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]);
                   error->all(FLERR,str);
                 }
               }
             }
+            if (newton_bond) {
+              int onemol_atomj = equivalences[twomol_atomj-1][1][myrxn];
+              for (int m = 0; m < onemol->num_bond[onemol_atomj-1]; m++) {
+                onemol_batom = onemol->bond_atom[onemol_atomj-1][m];
+                if (onemol_batom == equivalences[i][1][myrxn]) {
+                  if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]) {
+                    char str[128];
+                    snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]);
+                    error->all(FLERR,str);
+                  }
+                }
+              }
+            }
           }
         }
       }
@@ -2252,13 +2292,22 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
   // also, if atoms change number of bonds, but aren't landlocked, that could be bad
   if (me == 0)
     for (int i = 0; i < twomol->natoms; i++) {
-      if (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0] && landlocked_atoms[i][myrxn] == 0) {
-        char str[128];
-        snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
-        error->warning(FLERR,str);
-        break;
+      if (create_atoms[i][myrxn] == 0) {
+        if (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0] && landlocked_atoms[i][myrxn] == 0) {
+          char str[128];
+          snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
+          error->warning(FLERR,str);
+          break;
+        }
       }
     }
+
+  // finally, if a created atom is not landlocked, bad!
+  for (int i = 0; i < twomol->natoms; i++) {
+    if (create_atoms[i][myrxn] == 1 && landlocked_atoms[i][myrxn] == 0) {
+      error->one(FLERR,"Bond/react: Created atom too close to template edge");
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -2268,30 +2317,30 @@ allows for same site undergoing different pathways, in parallel
 
 void FixBondReact::dedup_mega_gloves(int dedup_mode)
 {
-  // dedup_mode == 0 for local_dedup
-  // dedup_mode == 1 for global_mega_glove
+  // dedup_mode == LOCAL for local_dedup
+  // dedup_mode == GLOBAL for global_mega_glove
   for (int i = 0; i < nreacts; i++) {
-    if (dedup_mode == 0) local_rxn_count[i] = 0;
-    if (dedup_mode == 1) ghostly_rxn_count[i] = 0;
+    if (dedup_mode == LOCAL) local_rxn_count[i] = 0;
+    if (dedup_mode == GLOBAL) ghostly_rxn_count[i] = 0;
   }
 
   int dedup_size = 0;
-  if (dedup_mode == 0) {
+  if (dedup_mode == LOCAL) {
     dedup_size = local_num_mega;
-  } else if (dedup_mode == 1) {
+  } else if (dedup_mode == GLOBAL) {
     dedup_size = global_megasize;
   }
 
   tagint **dedup_glove;
   memory->create(dedup_glove,max_natoms+1,dedup_size,"bond/react:dedup_glove");
 
-  if (dedup_mode == 0) {
+  if (dedup_mode == LOCAL) {
     for (int i = 0; i < dedup_size; i++) {
       for (int j = 0; j < max_natoms+1; j++) {
         dedup_glove[j][i] = local_mega_glove[j][i];
       }
     }
-  } else if (dedup_mode == 1) {
+  } else if (dedup_mode == GLOBAL) {
     for (int i = 0; i < dedup_size; i++) {
       for (int j = 0; j < max_natoms+1; j++) {
         dedup_glove[j][i] = global_mega_glove[j][i];
@@ -2371,7 +2420,7 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
 
   // we must update local_mega_glove and local_megasize
   // we can simply overwrite local_mega_glove column by column
-  if (dedup_mode == 0) {
+  if (dedup_mode == LOCAL) {
     int new_local_megasize = 0;
     for (int i = 0; i < local_num_mega; i++) {
       if (dedup_mask[i] == 0) {
@@ -2388,7 +2437,7 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
 
   // we must update global_mega_glove and global_megasize
   // we can simply overwrite global_mega_glove column by column
-  if (dedup_mode == 1) {
+  if (dedup_mode == GLOBAL) {
     int new_global_megasize = 0;
     for (int i = 0; i < global_megasize; i++) {
       if (dedup_mask[i] == 0) {
@@ -2425,7 +2474,7 @@ void FixBondReact::limit_bond(int limit_bond_mode)
   int nlocal = atom->nlocal;
   int temp_limit_num = 0;
   tagint *temp_limit_glove;
-  if (limit_bond_mode == 0) {
+  if (limit_bond_mode == LOCAL) {
     int max_temp = local_num_mega * (max_natoms + 1);
     temp_limit_glove = new tagint[max_temp];
     for (int j = 0; j < local_num_mega; j++) {
@@ -2436,7 +2485,7 @@ void FixBondReact::limit_bond(int limit_bond_mode)
       }
     }
 
-  } else if (limit_bond_mode == 1) {
+  } else if (limit_bond_mode == GLOBAL) {
     int max_temp = global_megasize * (max_natoms + 1);
     temp_limit_glove = new tagint[max_temp];
     for (int j = 0; j < global_megasize; j++) {
@@ -2488,9 +2537,9 @@ we give them back to the system thermostat
 
 void FixBondReact::unlimit_bond()
 {
-  //let's now unlimit in terms of i_limit_tags
-  //we just run through all nlocal, looking for > limit_duration
-  //then we return i_limit_tag to 0 (which removes from dynamic group)
+  // let's now unlimit in terms of i_limit_tags
+  // we just run through all nlocal, looking for > limit_duration
+  // then we return i_limit_tag to 0 (which removes from dynamic group)
   int flag;
   int index1 = atom->find_custom("limit_tags",flag);
   int *i_limit_tags = atom->ivector[index1];
@@ -2504,18 +2553,20 @@ void FixBondReact::unlimit_bond()
   int index3 = atom->find_custom("react_tags",flag);
   int *i_react_tags = atom->ivector[index3];
 
+  int unlimitflag = 0;
   for (int i = 0; i < atom->nlocal; i++) {
     // unlimit atoms for next step! this resolves # of procs disparity, mostly
     // first '1': indexing offset, second '1': for next step
-    if (i_limit_tags[i] != 0 && (update->ntimestep + 1 - i_limit_tags[i]) > limit_duration[i_react_tags[i]]) { // + 1
+    if (i_limit_tags[i] != 0 && (update->ntimestep + 1 - i_limit_tags[i]) > limit_duration[i_react_tags[i]]) {
+      unlimitflag = 1;
       i_limit_tags[i] = 0;
       if (stabilization_flag == 1) i_statted_tags[i] = 1;
       i_react_tags[i] = 0;
     }
   }
 
-  //really should only communicate this per-atom property, not entire reneighboring
-  next_reneighbor = update->ntimestep;
+  // really should only communicate this per-atom property, not entire reneighboring
+  if (unlimitflag) next_reneighbor = update->ntimestep;
 }
 
 /* ----------------------------------------------------------------------
@@ -2532,11 +2583,15 @@ void FixBondReact::glove_ghostcheck()
   int ghostly = 0;
 #if !defined(MPI_STUBS)
   if (comm->style == 0) {
-    for (int i = 0; i < onemol->natoms; i++) {
-      int ilocal = atom->map(glove[i][1]);
-      if (ilocal >= atom->nlocal || localsendlist[ilocal] == 1) {
-        ghostly = 1;
-        break;
+    if (create_atoms_flag[rxnID] == 1) {
+      ghostly = 1;
+    } else {
+      for (int i = 0; i < onemol->natoms; i++) {
+        int ilocal = atom->map(glove[i][1]);
+        if (ilocal >= atom->nlocal || localsendlist[ilocal] == 1) {
+          ghostly = 1;
+          break;
+        }
       }
     }
   } else {
@@ -2624,7 +2679,7 @@ void FixBondReact::ghost_glovecast()
                 column, 0, world);
   }
 
-  if (me == 0) dedup_mega_gloves(1); // global_mega_glove mode
+  if (me == 0) dedup_mega_gloves(GLOBAL); // global_mega_glove mode
   MPI_Bcast(&global_megasize,1,MPI_INT,0,world);
   MPI_Bcast(&(global_mega_glove[0][0]), global_megasize, column, 0, world);
 
@@ -2642,9 +2697,8 @@ update molecule IDs, charges, types, special lists and all topology
 
 void FixBondReact::update_everything()
 {
+  int nlocal = atom->nlocal; // must be redefined after create atoms
   int *type = atom->type;
-
-  int nlocal = atom->nlocal;
   int **nspecial = atom->nspecial;
   tagint **special = atom->special;
 
@@ -2654,8 +2708,10 @@ void FixBondReact::update_everything()
 
   // used when deleting atoms
   int ndel,ndelone;
-  int *mark = new int[nlocal];
-  for (int i = 0; i < nlocal; i++) mark[i] = 0;
+  int *mark;
+  int nmark = nlocal;
+  memory->create(mark,nmark,"bond/react:mark");
+  for (int i = 0; i < nmark; i++) mark[i] = 0;
   tagint *tag = atom->tag;
   AtomVec *avec = atom->avec;
 
@@ -2694,6 +2750,20 @@ void FixBondReact::update_everything()
         rxnID = global_mega_glove[0][i];
         // reactions already shuffled from dedup procedure, so can skip first N
         if (iskip[rxnID]++ < nghostlyskips[rxnID]) continue;
+
+        // we can insert atoms here, now that reactions are finalized
+        // can't do it any earlier, due to skipped reactions (max_rxn)
+        // reactions that create atoms are always treated as 'global'
+        if (create_atoms_flag[rxnID] == 1) {
+          onemol = atom->molecules[unreacted_mol[rxnID]];
+          twomol = atom->molecules[reacted_mol[rxnID]];
+          if (insert_atoms(global_mega_glove,i))
+          ; else { // create aborted
+            reaction_count_total[rxnID]--;
+            continue;
+          }
+        }
+
         for (int j = 0; j < max_natoms+1; j++)
           update_mega_glove[j][update_num_mega] = global_mega_glove[j][i];
         update_num_mega++;
@@ -2702,6 +2772,12 @@ void FixBondReact::update_everything()
     delete [] iskip;
 
     // mark to-delete atoms
+    nlocal = atom->nlocal;
+    if (nlocal > nmark) {
+      memory->grow(mark,nlocal,"bond/react:mark");
+      for (int i = nmark; i < nlocal; i++) mark[i] = 0;
+      nmark = nlocal;
+    }
     for (int i = 0; i < update_num_mega; i++) {
       rxnID = update_mega_glove[0][i];
       onemol = atom->molecules[unreacted_mol[rxnID]];
@@ -2731,25 +2807,6 @@ void FixBondReact::update_everything()
       }
     }
 
-    //maybe add check that all 1-3 neighbors of a local atoms are at least ghosts -> unneeded --jg
-    //okay, here goes:
-    for (int i = 0; i < update_num_mega; i++) {
-      rxnID = update_mega_glove[0][i];
-      twomol = atom->molecules[reacted_mol[rxnID]];
-      for (int j = 0; j < twomol->natoms; j++) {
-        int jj = equivalences[j][1][rxnID]-1;
-        if (atom->map(update_mega_glove[jj+1][i]) < nlocal && atom->map(update_mega_glove[jj+1][i]) >= 0) {
-          if (landlocked_atoms[j][rxnID] == 1) {
-            for (int k = 0; k < nspecial[atom->map(update_mega_glove[jj+1][i])][2]; k++) {
-              if (atom->map(special[atom->map(update_mega_glove[jj+1][i])][k]) < 0) {
-                error->all(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away - most likely too many processors");
-              }
-            }
-          }
-        }
-      }
-    }
-
     int insert_num;
     // very nice and easy to completely overwrite special bond info for landlocked atoms
     for (int i = 0; i < update_num_mega; i++) {
@@ -3169,7 +3226,7 @@ void FixBondReact::update_everything()
       }
     }
   }
-  delete [] mark;
+  memory->destroy(mark);
 
   MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world);
 
@@ -3205,6 +3262,279 @@ void FixBondReact::update_everything()
   }
 }
 
+/* ----------------------------------------------------------------------
+insert created atoms
+------------------------------------------------------------------------- */
+
+int FixBondReact::insert_atoms(tagint **my_mega_glove, int iupdate)
+{
+  // inserting atoms based off fix_deposit->pre_exchange
+  int flag;
+  imageint *imageflags;
+  double **coords,lamda[3],rotmat[3][3];
+  double *newcoord;
+  double **v = atom->v;
+  double t,delx,dely,delz,rsq;
+
+  memory->create(coords,twomol->natoms,3,"bond/react:coords");
+  memory->create(imageflags,twomol->natoms,"bond/react:imageflags");
+
+  double *sublo,*subhi;
+  if (domain->triclinic == 0) {
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
+  // find current max atom and molecule IDs
+  tagint *tag = atom->tag;
+  double **x = atom->x;
+  tagint *molecule = atom->molecule;
+  int nlocal = atom->nlocal;
+
+  tagint maxtag_all,maxmol_all;
+  tagint max = 0;
+  for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]);
+  MPI_Allreduce(&max,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
+
+  max = 0;
+  for (int i = 0; i < nlocal; i++) max = MAX(max,molecule[i]);
+  MPI_Allreduce(&max,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
+
+  int dimension = domain->dimension;
+
+  // only proc that owns reacting atom (use ibonding),
+  // fits post-reaction template to reaction site, for creating atoms
+  int n2superpose = 0;
+  for (int j = 0; j < twomol->natoms; j++) {
+    if (modify_create_fragid[rxnID] >= 0)
+      if (!twomol->fragmentmask[modify_create_fragid[rxnID]][j]) continue;
+    if (!create_atoms[j][rxnID] && !delete_atoms[equivalences[j][1][rxnID]][rxnID])
+      n2superpose++;
+  }
+
+  int ifit = atom->map(my_mega_glove[ibonding[rxnID]+1][iupdate]); // use this local ID to find fitting proc
+  Superpose3D<double, double **> superposer(n2superpose);
+  int fitroot = 0;
+  if (ifit >= 0 && ifit < atom->nlocal) {
+    fitroot = me;
+
+    // get 'temperatere' averaged over site, used for created atoms' vels
+    t = get_temperature(my_mega_glove,1,iupdate);
+
+    double **xfrozen; // coordinates for the "frozen" target molecule
+    double **xmobile; // coordinates for the "mobile" molecule
+    memory->create(xfrozen,n2superpose,3,"bond/react:xfrozen");
+    memory->create(xmobile,n2superpose,3,"bond/react:xmobile");
+    tagint iatom;
+    tagint iref = -1; // choose first atom as reference
+    int fit_incr = 0;
+    for (int j = 0; j < twomol->natoms; j++) {
+      if (modify_create_fragid[rxnID] >= 0)
+        if (!twomol->fragmentmask[modify_create_fragid[rxnID]][j]) continue;
+      int ipre = equivalences[j][1][rxnID]-1; // equiv pre-reaction template index
+      if (!create_atoms[j][rxnID] && !delete_atoms[ipre][rxnID]) {
+        if (atom->map(my_mega_glove[ipre+1][iupdate]) < 0) {
+          printf("WARNING: eligible atoms skipped for created-atoms fit on %d\n",me);
+          continue;
+        }
+        iatom = atom->map(my_mega_glove[ipre+1][iupdate]);
+        if (iref == -1) iref = iatom;
+        iatom = domain->closest_image(iref,iatom);
+        for (int k = 0; k < 3; k++) {
+          xfrozen[fit_incr][k] = x[iatom][k];
+          xmobile[fit_incr][k] = twomol->x[j][k];
+        }
+        fit_incr++;
+      }
+    }
+    superposer.Superpose(xfrozen, xmobile);
+    for (int i = 0; i < 3; i++)
+      for (int j = 0; j < 3; j++)
+        rotmat[i][j] = superposer.R[i][j];
+    memory->destroy(xfrozen);
+    memory->destroy(xmobile);
+  }
+  MPI_Allreduce(MPI_IN_PLACE,&fitroot,1,MPI_INT,MPI_SUM,world);
+  MPI_Bcast(&t,1,MPI_DOUBLE,fitroot,world);
+
+  // get coordinates and image flags
+  for (int m = 0; m < twomol->natoms; m++) {
+    if (create_atoms[m][rxnID] == 1) {
+      // apply optimal rotation/translation for created atom coords
+      // also map coords back into simulation box
+      if (fitroot == me) {
+        MathExtra::matvec(rotmat,twomol->x[m],coords[m]);
+        for (int i = 0; i < 3; i++) coords[m][i] += superposer.T[i];
+        imageflags[m] = atom->image[ifit];
+        domain->remap(coords[m],imageflags[m]);
+      }
+      MPI_Bcast(&imageflags[m],1,MPI_LMP_IMAGEINT,fitroot,world);
+      MPI_Bcast(coords[m],3,MPI_DOUBLE,fitroot,world);
+    }
+  }
+
+  // check distance between any existing atom and inserted atom
+  // if less than near, abort
+  if (overlapsq[rxnID] > 0) {
+    int abortflag = 0;
+    for (int m = 0; m < twomol->natoms; m++) {
+      if (create_atoms[m][rxnID] == 1) {
+        for (int i = 0; i < nlocal; i++) {
+          delx = coords[m][0] - x[i][0];
+          dely = coords[m][1] - x[i][1];
+          delz = coords[m][2] - x[i][2];
+          domain->minimum_image(delx,dely,delz);
+          rsq = delx*delx + dely*dely + delz*delz;
+          if (rsq < overlapsq[rxnID]) {
+            abortflag = 1;
+            break;
+          }
+        }
+        if (abortflag) break;
+      }
+    }
+    MPI_Allreduce(MPI_IN_PLACE,&abortflag,1,MPI_INT,MPI_MAX,world);
+    if (abortflag) {
+      memory->destroy(coords);
+      memory->destroy(imageflags);
+      return 0;
+    }
+  }
+
+  // clear ghost count and any ghost bonus data internal to AtomVec
+  // same logic as beginning of Comm::exchange()
+  // do it now b/c inserting atoms will overwrite ghost atoms
+  atom->nghost = 0;
+  atom->avec->clear_bonus();
+
+  // check if new atoms are in my sub-box or above it if I am highest proc
+  // if so, add atom to my list via create_atom()
+  // initialize additional info about the atoms
+  // set group mask to "all" plus fix group
+  int preID; // new equivalences index
+  int add_count = 0;
+  for (int m = 0; m < twomol->natoms; m++) {
+    if (create_atoms[m][rxnID] == 1) {
+      // increase atom count
+      add_count++;
+      preID = onemol->natoms+add_count;
+
+      if (domain->triclinic) {
+        domain->x2lamda(coords[m],lamda);
+        newcoord = lamda;
+      } else newcoord = coords[m];
+
+      flag = 0;
+      if (newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
+          newcoord[1] >= sublo[1] && newcoord[1] < subhi[1] &&
+          newcoord[2] >= sublo[2] && newcoord[2] < subhi[2]) flag = 1;
+      else if (dimension == 3 && newcoord[2] >= domain->boxhi[2]) {
+        if (comm->layout != Comm::LAYOUT_TILED) {
+          if (comm->myloc[2] == comm->procgrid[2]-1 &&
+              newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
+              newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
+        } else {
+          if (comm->mysplit[2][1] == 1.0 &&
+              newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
+              newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
+        }
+      } else if (dimension == 2 && newcoord[1] >= domain->boxhi[1]) {
+        if (comm->layout != Comm::LAYOUT_TILED) {
+          if (comm->myloc[1] == comm->procgrid[1]-1 &&
+              newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
+        } else {
+          if (comm->mysplit[1][1] == 1.0 &&
+              newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
+        }
+      }
+
+      int root = 0;
+      if (flag) {
+        root = me;
+
+        atom->avec->create_atom(twomol->type[m],coords[m]);
+        int n = atom->nlocal - 1;
+        atom->tag[n] = maxtag_all + add_count;
+
+        // locally update mega_glove
+        my_mega_glove[preID][iupdate] = atom->tag[n];
+
+        if (atom->molecule_flag) {
+          if (twomol->moleculeflag) {
+            atom->molecule[n] = maxmol_all + twomol->molecule[m];
+          } else {
+            atom->molecule[n] = maxmol_all + 1;
+          }
+        }
+
+        atom->mask[n] = 1 | groupbit;
+        atom->image[n] = imageflags[m];
+
+        // guess a somewhat reasonable initial velocity based on reaction site
+        // further control is possible using bond_react_MASTER_group
+        // compute |velocity| corresponding to a given temperature t, using specific atom's mass
+        double vtnorm = sqrt(t / (force->mvv2e / (dimension * force->boltz)) / atom->mass[twomol->type[m]]);
+        v[n][0] = random[rxnID]->uniform();
+        v[n][1] = random[rxnID]->uniform();
+        v[n][2] = random[rxnID]->uniform();
+        double vnorm = sqrt(v[n][0]*v[n][0] + v[n][1]*v[n][1] + v[n][2]*v[n][2]);
+        v[n][0] = v[n][0]/vnorm*vtnorm;
+        v[n][1] = v[n][1]/vnorm*vtnorm;
+        v[n][2] = v[n][2]/vnorm*vtnorm;
+        modify->create_attribute(n);
+
+        // initialize group statuses
+        // why aren't these more global...
+        int flag;
+        int index1 = atom->find_custom("limit_tags",flag);
+        int *i_limit_tags = atom->ivector[index1];
+
+        int *i_statted_tags;
+        if (stabilization_flag == 1) {
+          int index2 = atom->find_custom(statted_id,flag);
+          i_statted_tags = atom->ivector[index2];
+        }
+
+        int index3 = atom->find_custom("react_tags",flag);
+        int *i_react_tags = atom->ivector[index3];
+
+        i_limit_tags[n] = update->ntimestep + 1;
+        if (stabilization_flag == 1) i_statted_tags[n] = 0;
+        i_react_tags[n] = rxnID;
+      }
+      // globally update mega_glove and equivalences
+      MPI_Allreduce(MPI_IN_PLACE,&root,1,MPI_INT,MPI_SUM,world);
+      MPI_Bcast(&my_mega_glove[preID][iupdate],1,MPI_LMP_TAGINT,root,world);
+      equivalences[m][0][rxnID] = m+1;
+      equivalences[m][1][rxnID] = preID;
+      reverse_equiv[preID-1][0][rxnID] = preID;
+      reverse_equiv[preID-1][1][rxnID] = m+1;
+    }
+  }
+
+  // reset global natoms
+  // if global map exists, reset it now instead of waiting for comm
+  //   since other pre-exchange fixes may use it
+  //   invoke map_init() b/c atom count has grown
+  atom->natoms += add_count;
+  if (atom->natoms < 0)
+    error->all(FLERR,"Too many total atoms");
+  maxtag_all += add_count;
+  if (maxtag_all >= MAXTAGINT)
+    error->all(FLERR,"New atom IDs exceed maximum allowed ID");
+  if (atom->map_style != Atom::MAP_NONE) {
+    atom->map_init();
+    atom->map_set();
+  }
+  // atom creation successful
+  memory->destroy(coords);
+  memory->destroy(imageflags);
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
 read superimpose file
 ------------------------------------------------------------------------- */
@@ -3222,6 +3552,7 @@ void FixBondReact::read(int myrxn)
   // skip blank lines or lines that start with "#"
   // stop when read an unrecognized line
 
+  ncreate = 0;
   while (1) {
 
     readline(line);
@@ -3240,6 +3571,7 @@ void FixBondReact::read(int myrxn)
                    "equal number of atoms in reaction templates");
     }
     else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete);
+    else if (strstr(line,"createIDs")) sscanf(line,"%d",&ncreate);
     else if (strstr(line,"chiralIDs")) sscanf(line,"%d",&nchiral);
     else if (strstr(line,"constraints")) {
       sscanf(line,"%d",&nconstraints[myrxn]);
@@ -3276,6 +3608,8 @@ void FixBondReact::read(int myrxn)
       Equivalences(line, myrxn);
     } else if (strcmp(keyword,"DeleteIDs") == 0) {
       DeleteAtoms(line, myrxn);
+    } else if (strcmp(keyword,"CreateIDs") == 0) {
+      CreateAtoms(line, myrxn);
     } else if (strcmp(keyword,"ChiralIDs") == 0) {
       ChiralCenters(line, myrxn);
     } else if (strcmp(keyword,"Constraints") == 0) {
@@ -3312,7 +3646,7 @@ void FixBondReact::Equivalences(char *line, int myrxn)
   for (int i = 0; i < nequivalent; i++) {
     readline(line);
     sscanf(line,"%d %d",&tmp1,&tmp2);
-    if (tmp1 > onemol->natoms || tmp2 > onemol->natoms)
+    if (tmp1 > onemol->natoms || tmp2 > twomol->natoms)
       error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
     //equivalences is-> clmn 1: post-reacted, clmn 2: pre-reacted
     equivalences[tmp2-1][0][myrxn] = tmp2;
@@ -3335,6 +3669,17 @@ void FixBondReact::DeleteAtoms(char *line, int myrxn)
   }
 }
 
+void FixBondReact::CreateAtoms(char *line, int myrxn)
+{
+  create_atoms_flag[myrxn] = 1;
+  int tmp;
+  for (int i = 0; i < ncreate; i++) {
+    readline(line);
+    sscanf(line,"%d",&tmp);
+    create_atoms[tmp-1][myrxn] = 1;
+  }
+}
+
 void FixBondReact::CustomCharges(int ifragment, int myrxn)
 {
   for (int i = 0; i < onemol->natoms; i++)
@@ -3594,20 +3939,10 @@ int FixBondReact::pack_forward_comm(int n, int *list, double *buf,
 
   m = 0;
 
-  if (commflag == 1) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      printf("hello you shouldn't be here\n");
-      //buf[m++] = ubuf(bondcount[j]).d;
-    }
-    return m;
-  }
-
   if (commflag == 2) {
     for (i = 0; i < n; i++) {
       j = list[i];
       buf[m++] = ubuf(partner[j]).d;
-      buf[m++] = probability[j];
     }
     return m;
   }
@@ -3633,15 +3968,9 @@ void FixBondReact::unpack_forward_comm(int n, int first, double *buf)
   m = 0;
   last = first + n;
 
-  if (commflag == 1) {
+  if (commflag == 2) {
     for (i = first; i < last; i++)
-      printf("hello you shouldn't be here\n");
-    // bondcount[i] = (int) ubuf(buf[m++]).i;
-  } else if (commflag == 2) {
-    for (i = first; i < last; i++) {
       partner[i] = (tagint) ubuf(buf[m++]).i;
-      probability[i] = buf[m++];
-    }
   } else {
     m = 0;
     last = first + n;
@@ -3682,20 +4011,18 @@ void FixBondReact::unpack_reverse_comm(int n, int *list, double *buf)
 
   m = 0;
 
-  if (commflag != 1) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      if (closeneigh[rxnID] != 0) {
-        if (buf[m+1] < distsq[j][1]) {
-          partner[j] = (tagint) ubuf(buf[m++]).i;
-          distsq[j][1] = buf[m++];
-        } else m += 2;
-      } else {
-        if (buf[m+1] > distsq[j][0]) {
-          partner[j] = (tagint) ubuf(buf[m++]).i;
-          distsq[j][0] = buf[m++];
-        } else m += 2;
-      }
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    if (closeneigh[rxnID] != 0) {
+      if (buf[m+1] < distsq[j][1]) {
+        partner[j] = (tagint) ubuf(buf[m++]).i;
+        distsq[j][1] = buf[m++];
+      } else m += 2;
+    } else {
+      if (buf[m+1] > distsq[j][0]) {
+        partner[j] = (tagint) ubuf(buf[m++]).i;
+        distsq[j][0] = buf[m++];
+      } else m += 2;
     }
   }
 }
@@ -3743,9 +4070,9 @@ memory usage of local atom-based arrays
 double FixBondReact::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);
+  double bytes = (double)nmax * sizeof(int);
   bytes = 2*nmax * sizeof(tagint);
-  bytes += nmax * sizeof(double);
+  bytes += (double)nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h
index b5922de327..67788df217 100644
--- a/src/USER-REACTION/fix_bond_react.h
+++ b/src/USER-REACTION/fix_bond_react.h
@@ -67,6 +67,9 @@ class FixBondReact : public Fix {
   int custom_exclude_flag;
   int *stabilize_steps_flag;
   int *custom_charges_fragid;
+  int *create_atoms_flag;
+  int *modify_create_fragid;
+  double *overlapsq;
   int *molecule_keyword;
   int maxnconstraints;
   int *nconstraints;
@@ -83,11 +86,11 @@ class FixBondReact : public Fix {
   int nmax; // max num local atoms
   int max_natoms; // max natoms in a molecule template
   tagint *partner,*finalpartner;
-  double **distsq,*probability;
-  int *ncreate;
-  int maxcreate;
-  int allncreate;
-  tagint ***created;
+  double **distsq;
+  int *nattempt;
+  int maxattempt;
+  int allnattempt;
+  tagint ***attempt;
 
   class Molecule *onemol; // pre-reacted molecule template
   class Molecule *twomol; // post-reacted molecule template
@@ -117,7 +120,7 @@ class FixBondReact : public Fix {
 
   int *ibonding,*jbonding;
   int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors
-  int nedge,nequivalent,ndelete,nchiral; // # edge, equivalent atoms in mapping file
+  int nedge,nequivalent,ndelete,ncreate,nchiral; // # edge, equivalent atoms in mapping file
   int attempted_rxn; // there was an attempt!
   int *local_rxn_count;
   int *ghostly_rxn_count;
@@ -133,6 +136,7 @@ class FixBondReact : public Fix {
   int **landlocked_atoms; // all atoms at least three bonds away from edge atoms
   int **custom_charges; // atoms whose charge should be updated
   int **delete_atoms; // atoms in pre-reacted templates to delete
+  int **create_atoms; // atoms in post-reacted templates to create
   int ***chiral_atoms; // pre-react chiral atoms. 1) flag 2) orientation 3-4) ordered atom types
 
   int **nxspecial,**onemol_nxspecial,**twomol_nxspecial; // full number of 1-4 neighbors
@@ -156,6 +160,7 @@ class FixBondReact : public Fix {
   void EdgeIDs(char *, int);
   void Equivalences(char *, int);
   void DeleteAtoms(char *, int);
+  void CreateAtoms(char *,int);
   void CustomCharges(int, int);
   void ChiralCenters(char *, int);
   void ReadConstraints(char *, int);
@@ -166,10 +171,10 @@ class FixBondReact : public Fix {
   void check_a_neighbor();
   void crosscheck_the_neighbor();
   void inner_crosscheck_loop();
-  void ring_check();
+  int ring_check();
   int check_constraints();
   void get_IDcoords(int, int, double *);
-  double get_temperature();
+  double get_temperature(tagint **, int, int);
   int get_chirality(double[12]); // get handedness given an ordered set of coordinates
 
   void open(char *);
@@ -185,6 +190,7 @@ class FixBondReact : public Fix {
   void glove_ghostcheck();
   void ghost_glovecast();
   void update_everything();
+  int insert_atoms(tagint **, int);
   void unlimit_bond();
   void limit_bond(int);
   void dedup_mega_gloves(int); //dedup global mega_glove
diff --git a/src/USER-REAXC/compute_spec_atom.cpp b/src/USER-REAXC/compute_spec_atom.cpp
index 5b5a6494e5..ebd7784c1c 100644
--- a/src/USER-REAXC/compute_spec_atom.cpp
+++ b/src/USER-REAXC/compute_spec_atom.cpp
@@ -172,7 +172,7 @@ void ComputeSpecAtom::compute_peratom()
 
 double ComputeSpecAtom::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index abe6f26081..355cbbb770 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -899,14 +899,14 @@ double FixQEqReax::memory_usage()
 {
   double bytes;
 
-  bytes = atom->nmax*nprev*2 * sizeof(double); // s_hist & t_hist
-  bytes += atom->nmax*11 * sizeof(double); // storage
-  bytes += n_cap*2 * sizeof(int); // matrix...
-  bytes += m_cap * sizeof(int);
-  bytes += m_cap * sizeof(double);
+  bytes = (double)atom->nmax*nprev*2 * sizeof(double); // s_hist & t_hist
+  bytes += (double)atom->nmax*11 * sizeof(double); // storage
+  bytes += (double)n_cap*2 * sizeof(int); // matrix...
+  bytes += (double)m_cap * sizeof(int);
+  bytes += (double)m_cap * sizeof(double);
 
   if (dual_enabled)
-    bytes += atom->nmax*4 * sizeof(double); // double size for q, d, r, and p
+    bytes += (double)atom->nmax*4 * sizeof(double); // double size for q, d, r, and p
 
   return bytes;
 }
diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp
index a9793b8321..c178b32097 100644
--- a/src/USER-REAXC/fix_reaxc.cpp
+++ b/src/USER-REAXC/fix_reaxc.cpp
@@ -83,7 +83,7 @@ int FixReaxC::setmask()
 double FixReaxC::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * 2 * sizeof(int);
+  double bytes = (double)nmax * 2 * sizeof(int);
   return bytes;
 }
 
diff --git a/src/USER-REAXC/fix_reaxc_bonds.cpp b/src/USER-REAXC/fix_reaxc_bonds.cpp
index 6d90ef5fae..0cb78521f2 100644
--- a/src/USER-REAXC/fix_reaxc_bonds.cpp
+++ b/src/USER-REAXC/fix_reaxc_bonds.cpp
@@ -354,9 +354,9 @@ double FixReaxCBonds::memory_usage()
   double bytes;
 
   bytes = 3.0*nmax*sizeof(double);
-  bytes += nmax*sizeof(int);
-  bytes += 1.0*nmax*MAXREAXBOND*sizeof(double);
-  bytes += 1.0*nmax*MAXREAXBOND*sizeof(int);
+  bytes += (double)nmax*sizeof(int);
+  bytes += (double)1.0*nmax*MAXREAXBOND*sizeof(double);
+  bytes += (double)1.0*nmax*MAXREAXBOND*sizeof(int);
 
   return bytes;
 }
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index bfe9330819..fe78fbbb37 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -829,25 +829,25 @@ double PairReaxC::memory_usage()
   double bytes = 0.0;
 
   // From pair_reax_c
-  bytes += 1.0 * system->N * sizeof(int);
-  bytes += 1.0 * system->N * sizeof(double);
+  bytes += (double)1.0 * system->N * sizeof(int);
+  bytes += (double)1.0 * system->N * sizeof(double);
 
   // From reaxc_allocate: BO
-  bytes += 1.0 * system->total_cap * sizeof(reax_atom);
-  bytes += 19.0 * system->total_cap * sizeof(double);
-  bytes += 3.0 * system->total_cap * sizeof(int);
+  bytes += (double)1.0 * system->total_cap * sizeof(reax_atom);
+  bytes += (double)19.0 * system->total_cap * sizeof(double);
+  bytes += (double)3.0 * system->total_cap * sizeof(int);
 
   // From reaxc_lists
-  bytes += 2.0 * lists->n * sizeof(int);
-  bytes += lists->num_intrs * sizeof(three_body_interaction_data);
-  bytes += lists->num_intrs * sizeof(bond_data);
-  bytes += lists->num_intrs * sizeof(dbond_data);
-  bytes += lists->num_intrs * sizeof(dDelta_data);
-  bytes += lists->num_intrs * sizeof(far_neighbor_data);
-  bytes += lists->num_intrs * sizeof(hbond_data);
+  bytes += (double)2.0 * lists->n * sizeof(int);
+  bytes += (double)lists->num_intrs * sizeof(three_body_interaction_data);
+  bytes += (double)lists->num_intrs * sizeof(bond_data);
+  bytes += (double)lists->num_intrs * sizeof(dbond_data);
+  bytes += (double)lists->num_intrs * sizeof(dDelta_data);
+  bytes += (double)lists->num_intrs * sizeof(far_neighbor_data);
+  bytes += (double)lists->num_intrs * sizeof(hbond_data);
 
   if (fixspecies_flag)
-    bytes += 2 * nmax * MAXSPECBOND * sizeof(double);
+    bytes += (double)2 * nmax * MAXSPECBOND * sizeof(double);
 
   return bytes;
 }
diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp
index f043dc85d6..9ba92b9dfa 100644
--- a/src/USER-REAXC/reaxc_allocate.cpp
+++ b/src/USER-REAXC/reaxc_allocate.cpp
@@ -302,10 +302,10 @@ int Allocate_Workspace( reax_system * /*system*/, control_params * control,
 
   // storage for reductions with multiple threads
 #ifdef LMP_USER_OMP
-  workspace->CdDeltaReduction = (double *) scalloc(control->error_ptr, sizeof(double), total_cap*control->nthreads,
+  workspace->CdDeltaReduction = (double *) scalloc(control->error_ptr, sizeof(double), (rc_bigint)total_cap*control->nthreads,
                                                  "cddelta_reduce");
 
-  workspace->forceReduction = (rvec *) scalloc(control->error_ptr, sizeof(rvec), total_cap*control->nthreads,
+  workspace->forceReduction = (rvec *) scalloc(control->error_ptr, sizeof(rvec), (rc_bigint)total_cap*control->nthreads,
                                                "forceReduction");
 
   workspace->valence_angle_atom_myoffset = (int *) scalloc(control->error_ptr, sizeof(int), total_cap, "valence_angle_atom_myoffset");
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index e7d46fa742..9d10966d3b 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -77,7 +77,7 @@ int Init_Simulation_Data(reax_system *system, control_params *control,
 
   /* initialize the timer(s) */
   if (system->my_rank == MASTER_NODE) {
-    data->timing.start = Get_Time();
+    data->timing.start = MPI_Wtime();
   }
 
   data->step = data->prev_steps = 0;
diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp
index 5caaf860e7..4367be8217 100644
--- a/src/USER-REAXC/reaxc_reset_tools.cpp
+++ b/src/USER-REAXC/reaxc_reset_tools.cpp
@@ -25,7 +25,6 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_reset_tools.h"
-#include <cstring>
 #include "reaxc_defs.h"
 #include "reaxc_list.h"
 #include "reaxc_tool_box.h"
@@ -33,6 +32,8 @@
 
 #include "error.h"
 
+#include <mpi.h>
+#include <cstring>
 
 void Reset_Atoms( reax_system* system, control_params *control )
 {
@@ -102,7 +103,7 @@ void Reset_Simulation_Data( simulation_data* data, int /*virial*/ )
 
 void Reset_Timing( reax_timing *rt )
 {
-  rt->total = Get_Time();
+  rt->total = MPI_Wtime();
   rt->comm = 0;
   rt->nbrs = 0;
   rt->init_forces = 0;
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index b559a362f4..f0171d2108 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -30,29 +30,8 @@
 #include <cstring>
 #include "reaxc_defs.h"
 
-#if !defined(_MSC_VER)
-#include <sys/time.h>
-#endif
-
 #include "error.h"
 
-struct timeval tim;
-double t_end;
-
-double Get_Time( )
-{
-#if defined(_MSC_VER)
-  double t;
-
-  t = GetTickCount();
-  t /= 1000.0;
-  return t;
-#else
-  gettimeofday(&tim, nullptr );
-  return( tim.tv_sec + (tim.tv_usec / 1000000.0) );
-#endif
-}
-
 int Tokenize( char* s, char*** tok )
 {
   char test[MAX_LINE];
diff --git a/src/USER-REAXC/reaxc_tool_box.h b/src/USER-REAXC/reaxc_tool_box.h
index b325819265..773b4f3f3d 100644
--- a/src/USER-REAXC/reaxc_tool_box.h
+++ b/src/USER-REAXC/reaxc_tool_box.h
@@ -30,9 +30,6 @@
 #include "reaxc_types.h"
 namespace LAMMPS_NS { class Error; }
 
-/* from system_props.h */
-double Get_Time( );
-
 /* from io_tools.h */
 int   Tokenize( char*, char*** );
 
diff --git a/src/USER-REAXC/reaxc_types.h b/src/USER-REAXC/reaxc_types.h
index f038f00bb0..36678ad2b0 100644
--- a/src/USER-REAXC/reaxc_types.h
+++ b/src/USER-REAXC/reaxc_types.h
@@ -862,14 +862,23 @@ struct cubic_spline_coef
   cubic_spline_coef() {}
 
   LAMMPS_INLINE
-  void operator = (const cubic_spline_coef& rhs) {
+  cubic_spline_coef(const cubic_spline_coef &_c) {
+    a = _c.a;
+    b = _c.b;
+    c = _c.c;
+    d = _c.d;
+  }
+
+  LAMMPS_INLINE
+  void operator=(const cubic_spline_coef &rhs) {
     a = rhs.a;
     b = rhs.b;
     c = rhs.c;
     d = rhs.d;
   }
+
   LAMMPS_INLINE
-  void operator = (const cubic_spline_coef& rhs) volatile {
+  void operator=(const cubic_spline_coef &rhs) volatile {
     a = rhs.a;
     b = rhs.b;
     c = rhs.c;
diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp
index ab28589f20..0ce027ec1e 100644
--- a/src/USER-SCAFACOS/scafacos.cpp
+++ b/src/USER-SCAFACOS/scafacos.cpp
@@ -380,8 +380,8 @@ int Scafacos::modify_param(int narg, char **arg)
 double Scafacos::memory_usage()
 {
   double bytes = 0.0;
-  bytes += maxatom * sizeof(double);
-  bytes += 3*maxatom * sizeof(double);
+  bytes += (double)maxatom * sizeof(double);
+  bytes += (double)3*maxatom * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp
index 75a5179f8e..38d0966c8f 100644
--- a/src/USER-SDPD/fix_meso_move.cpp
+++ b/src/USER-SDPD/fix_meso_move.cpp
@@ -17,20 +17,22 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_meso_move.h"
-#include <cstring>
-#include <cmath>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "force.h"
-#include "domain.h"
-#include "lattice.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "input.h"
-#include "variable.h"
+#include "lattice.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -127,40 +129,28 @@ FixMesoMove::FixMesoMove (LAMMPS *lmp, int narg, char **arg) :
     iarg = 10;
     mstyle = VARIABLE;
     if (strcmp(arg[4],"NULL") == 0) xvarstr = nullptr;
-    else if (strstr(arg[4],"v_") == arg[4]) {
-      int n = strlen(&arg[4][2]) + 1;
-      xvarstr = new char[n];
-      strcpy(xvarstr,&arg[4][2]);
+    else if (utils::strmatch(arg[4],"^v_")) {
+      xvarstr = utils::strdup(arg[4]+2);
     } else error->all(FLERR,"Illegal fix meso/move command");
     if (strcmp(arg[5],"NULL") == 0) yvarstr = nullptr;
-    else if (strstr(arg[5],"v_") == arg[5]) {
-      int n = strlen(&arg[5][2]) + 1;
-      yvarstr = new char[n];
-      strcpy(yvarstr,&arg[5][2]);
+    else if (utils::strmatch(arg[5],"^v_")) {
+      yvarstr = utils::strdup(arg[5]+2);
     } else error->all(FLERR,"Illegal fix meso/move command");
     if (strcmp(arg[6],"NULL") == 0) zvarstr = nullptr;
-    else if (strstr(arg[6],"v_") == arg[6]) {
-      int n = strlen(&arg[6][2]) + 1;
-      zvarstr = new char[n];
-      strcpy(zvarstr,&arg[6][2]);
+    else if (utils::strmatch(arg[6],"^v_")) {
+      zvarstr = utils::strdup(arg[6]+2);
     } else error->all(FLERR,"Illegal fix meso/move command");
     if (strcmp(arg[7],"NULL") == 0) vxvarstr = nullptr;
-    else if (strstr(arg[7],"v_") == arg[7]) {
-      int n = strlen(&arg[7][2]) + 1;
-      vxvarstr = new char[n];
-      strcpy(vxvarstr,&arg[7][2]);
+    else if (utils::strmatch(arg[7],"^v_")) {
+      vxvarstr = utils::strdup(arg[7]+2);
     } else error->all(FLERR,"Illegal fix meso/move command");
     if (strcmp(arg[8],"NULL") == 0) vyvarstr = nullptr;
-    else if (strstr(arg[8],"v_") == arg[8]) {
-      int n = strlen(&arg[8][2]) + 1;
-      vyvarstr = new char[n];
-      strcpy(vyvarstr,&arg[8][2]);
+    else if (utils::strmatch(arg[8],"^v_")) {
+      vyvarstr = utils::strdup(arg[8]+2);
     } else error->all(FLERR,"Illegal fix meso/move command");
     if (strcmp(arg[9],"NULL") == 0) vzvarstr = nullptr;
-    else if (strstr(arg[9],"v_") == arg[9]) {
-      int n = strlen(&arg[9][2]) + 1;
-      vzvarstr = new char[n];
-      strcpy(vzvarstr,&arg[9][2]);
+    else if (utils::strmatch(arg[9],"^v_")) {
+      vzvarstr = utils::strdup(arg[9]+2);
     } else error->all(FLERR,"Illegal fix meso/move command");
 
   } else error->all(FLERR,"Illegal fix meso/move command");
@@ -799,9 +789,9 @@ void FixMesoMove::final_integrate () {
 ------------------------------------------------------------------------- */
 
 double FixMesoMove::memory_usage () {
-  double bytes = atom->nmax*3 * sizeof(double);
-  if (displaceflag) bytes += atom->nmax*3 * sizeof(double);
-  if (velocityflag) bytes += atom->nmax*3 * sizeof(double);
+  double bytes = (double)atom->nmax*3 * sizeof(double);
+  if (displaceflag) bytes += (double)atom->nmax*3 * sizeof(double);
+  if (velocityflag) bytes += (double)atom->nmax*3 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/USER-SDPD/fix_rigid_meso.cpp b/src/USER-SDPD/fix_rigid_meso.cpp
index 35fb89aee7..6847c4e2e5 100644
--- a/src/USER-SDPD/fix_rigid_meso.cpp
+++ b/src/USER-SDPD/fix_rigid_meso.cpp
@@ -40,9 +40,11 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixRigidMeso::FixRigidMeso (LAMMPS *lmp, int narg, char **arg) :
-FixRigid (lmp, narg, arg) {
+  FixRigid (lmp, narg, arg)
+{
   scalar_flag = 0;
   size_array_cols = 28;
+
   if ((atom->esph_flag != 1) || (atom->rho_flag != 1))
     error->all (FLERR, "fix rigid/meso command requires atom_style with"
                 " both energy and density");
@@ -160,8 +162,7 @@ void FixRigidMeso::initial_integrate (int vflag) {
 
   // virial setup before call to set_xv
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // set coords/orient and velocity/rotation of atoms in rigid bodies
   // from quarternion and omega
diff --git a/src/USER-SMD/compute_smd_contact_radius.cpp b/src/USER-SMD/compute_smd_contact_radius.cpp
index 3204c69a69..3f09b30b97 100644
--- a/src/USER-SMD/compute_smd_contact_radius.cpp
+++ b/src/USER-SMD/compute_smd_contact_radius.cpp
@@ -103,6 +103,6 @@ void ComputeSMDContactRadius::compute_peratom()
 
 double ComputeSMDContactRadius::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_damage.cpp b/src/USER-SMD/compute_smd_damage.cpp
index 2636ee52c1..cf5b966dc0 100644
--- a/src/USER-SMD/compute_smd_damage.cpp
+++ b/src/USER-SMD/compute_smd_damage.cpp
@@ -103,6 +103,6 @@ void ComputeSMDDamage::compute_peratom()
 
 double ComputeSMDDamage::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_hourglass_error.cpp b/src/USER-SMD/compute_smd_hourglass_error.cpp
index 9162eb447b..c226f526cd 100644
--- a/src/USER-SMD/compute_smd_hourglass_error.cpp
+++ b/src/USER-SMD/compute_smd_hourglass_error.cpp
@@ -107,6 +107,6 @@ void ComputeSMDHourglassError::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDHourglassError::memory_usage() {
-        double bytes = nmax * sizeof(double);
+        double bytes = (double)nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_internal_energy.cpp b/src/USER-SMD/compute_smd_internal_energy.cpp
index 43273271fe..ccebe0ffdd 100644
--- a/src/USER-SMD/compute_smd_internal_energy.cpp
+++ b/src/USER-SMD/compute_smd_internal_energy.cpp
@@ -103,6 +103,6 @@ void ComputeSMDInternalEnergy::compute_peratom()
 
 double ComputeSMDInternalEnergy::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_plastic_strain.cpp b/src/USER-SMD/compute_smd_plastic_strain.cpp
index 7cb40ab68a..375802fa6e 100644
--- a/src/USER-SMD/compute_smd_plastic_strain.cpp
+++ b/src/USER-SMD/compute_smd_plastic_strain.cpp
@@ -103,6 +103,6 @@ void ComputeSMDPlasticStrain::compute_peratom()
 
 double ComputeSMDPlasticStrain::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp
index d5d7ac7e16..ce24a4a4ee 100644
--- a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp
+++ b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp
@@ -103,6 +103,6 @@ void ComputeSMDPlasticStrainRate::compute_peratom()
 
 double ComputeSMDPlasticStrainRate::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_rho.cpp b/src/USER-SMD/compute_smd_rho.cpp
index d97b1ecbe5..e570090e2a 100644
--- a/src/USER-SMD/compute_smd_rho.cpp
+++ b/src/USER-SMD/compute_smd_rho.cpp
@@ -101,6 +101,6 @@ void ComputeSMDRho::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDRho::memory_usage() {
-        double bytes = nmax * sizeof(double);
+        double bytes = (double)nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp
index 96e6a638b9..277df87eec 100644
--- a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp
@@ -130,6 +130,6 @@ void ComputeSMDTLSPHDefgrad::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDTLSPHDefgrad::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_tlsph_dt.cpp b/src/USER-SMD/compute_smd_tlsph_dt.cpp
index ee9f3e0db2..54de8a7cd4 100644
--- a/src/USER-SMD/compute_smd_tlsph_dt.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_dt.cpp
@@ -110,6 +110,6 @@ void ComputeSMDTlsphDt::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDTlsphDt::memory_usage() {
-        double bytes = nmax * sizeof(double);
+        double bytes = (double)nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp
index 796c16b369..6d77fc38da 100644
--- a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp
@@ -102,6 +102,6 @@ void ComputeSMDTLSPHNumNeighs::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDTLSPHNumNeighs::memory_usage() {
-    double bytes = nmax * sizeof(double);
+    double bytes = (double)nmax * sizeof(double);
     return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_tlsph_shape.cpp b/src/USER-SMD/compute_smd_tlsph_shape.cpp
index 2dce1fbd3a..a32c15af28 100644
--- a/src/USER-SMD/compute_smd_tlsph_shape.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_shape.cpp
@@ -130,6 +130,6 @@ void ComputeSmdTlsphShape::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSmdTlsphShape::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_tlsph_strain.cpp b/src/USER-SMD/compute_smd_tlsph_strain.cpp
index f2f7bc2044..c3eae3bfe9 100644
--- a/src/USER-SMD/compute_smd_tlsph_strain.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_strain.cpp
@@ -139,6 +139,6 @@ void ComputeSMDTLSPHstrain::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDTLSPHstrain::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp
index aa1f490afb..e6de94abf9 100644
--- a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp
@@ -112,6 +112,6 @@ void ComputeSMDTLSPHStrainRate::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDTLSPHStrainRate::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_tlsph_stress.cpp b/src/USER-SMD/compute_smd_tlsph_stress.cpp
index 8314b4cbea..26bb78a1db 100644
--- a/src/USER-SMD/compute_smd_tlsph_stress.cpp
+++ b/src/USER-SMD/compute_smd_tlsph_stress.cpp
@@ -129,6 +129,6 @@ void ComputeSMDTLSPHStress::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDTLSPHStress::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_triangle_vertices.cpp b/src/USER-SMD/compute_smd_triangle_vertices.cpp
index c487e60872..6b949196f9 100644
--- a/src/USER-SMD/compute_smd_triangle_vertices.cpp
+++ b/src/USER-SMD/compute_smd_triangle_vertices.cpp
@@ -118,6 +118,6 @@ void ComputeSMDTriangleVertices::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDTriangleVertices::memory_usage() {
-    double bytes = size_peratom_cols * nmax * sizeof(double);
+    double bytes = (double)size_peratom_cols * nmax * sizeof(double);
     return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_ulsph_effm.cpp b/src/USER-SMD/compute_smd_ulsph_effm.cpp
index c1668f2932..c3fdd5bab9 100644
--- a/src/USER-SMD/compute_smd_ulsph_effm.cpp
+++ b/src/USER-SMD/compute_smd_ulsph_effm.cpp
@@ -110,6 +110,6 @@ void ComputeSMD_Ulsph_Effm::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMD_Ulsph_Effm::memory_usage() {
-        double bytes = nmax * sizeof(double);
+        double bytes = (double)nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp
index 54b300a261..ff40172dea 100644
--- a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp
+++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp
@@ -102,6 +102,6 @@ void ComputeSMDULSPHNumNeighs::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDULSPHNumNeighs::memory_usage() {
-    double bytes = nmax * sizeof(double);
+    double bytes = (double)nmax * sizeof(double);
     return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_ulsph_strain.cpp b/src/USER-SMD/compute_smd_ulsph_strain.cpp
index 3a45301033..fc4d0c6ecf 100644
--- a/src/USER-SMD/compute_smd_ulsph_strain.cpp
+++ b/src/USER-SMD/compute_smd_ulsph_strain.cpp
@@ -108,6 +108,6 @@ void ComputeSMDULSPHstrain::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDULSPHstrain::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp
index 13c6a59aa1..dfd746b332 100644
--- a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp
+++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp
@@ -119,6 +119,6 @@ void ComputeSMDULSPHStrainRate::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDULSPHStrainRate::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/compute_smd_ulsph_stress.cpp b/src/USER-SMD/compute_smd_ulsph_stress.cpp
index 18c23cc073..6a5363136e 100644
--- a/src/USER-SMD/compute_smd_ulsph_stress.cpp
+++ b/src/USER-SMD/compute_smd_ulsph_stress.cpp
@@ -130,7 +130,7 @@ void ComputeSMDULSPHStress::compute_peratom() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDULSPHStress::memory_usage() {
-        double bytes = size_peratom_cols * nmax * sizeof(double);
+        double bytes = (double)size_peratom_cols * nmax * sizeof(double);
         return bytes;
 }
 
diff --git a/src/USER-SMD/compute_smd_vol.cpp b/src/USER-SMD/compute_smd_vol.cpp
index 9590417747..410fc145f9 100644
--- a/src/USER-SMD/compute_smd_vol.cpp
+++ b/src/USER-SMD/compute_smd_vol.cpp
@@ -125,6 +125,6 @@ double ComputeSMDVol::compute_scalar() {
  ------------------------------------------------------------------------- */
 
 double ComputeSMDVol::memory_usage() {
-        double bytes = nmax * sizeof(double);
+        double bytes = (double)nmax * sizeof(double);
         return bytes;
 }
diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
index 1c1fb539f3..685278d846 100644
--- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
+++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
@@ -355,11 +355,11 @@ void FixSMD_TLSPH_ReferenceConfiguration::setup(int /*vflag*/) {
 double FixSMD_TLSPH_ReferenceConfiguration::memory_usage() {
         int nmax = atom->nmax;
         int bytes = nmax * sizeof(int);
-        bytes += nmax * maxpartner * sizeof(tagint); // partner array
-        bytes += nmax * maxpartner * sizeof(float); // wf_list
-        bytes += nmax * maxpartner * sizeof(float); // wfd_list
-        bytes += nmax * maxpartner * sizeof(float); // damage_per_interaction array
-        bytes += nmax * sizeof(int); // npartner array
+        bytes += (double)nmax * maxpartner * sizeof(tagint); // partner array
+        bytes += (double)nmax * maxpartner * sizeof(float); // wf_list
+        bytes += (double)nmax * maxpartner * sizeof(float); // wfd_list
+        bytes += (double)nmax * maxpartner * sizeof(float); // damage_per_interaction array
+        bytes += (double)nmax * sizeof(int); // npartner array
         return bytes;
 
 }
diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index 2eeb6990d3..7ed37fefc4 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -3524,10 +3524,10 @@ void PairSMTBQ::reverse_int(int *tab)
 
 double PairSMTBQ::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += nmax * sizeof(int);
-  bytes += MAXNEIGH * nmax * sizeof(int);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)nmax * sizeof(int);
+  bytes += (double)MAXNEIGH * nmax * sizeof(int);
   return bytes;
 }
 
diff --git a/src/USER-SPH/compute_sph_e_atom.cpp b/src/USER-SPH/compute_sph_e_atom.cpp
index f8297f2c32..249de1498b 100644
--- a/src/USER-SPH/compute_sph_e_atom.cpp
+++ b/src/USER-SPH/compute_sph_e_atom.cpp
@@ -93,6 +93,6 @@ void ComputeSPHEAtom::compute_peratom()
 
 double ComputeSPHEAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-SPH/compute_sph_rho_atom.cpp b/src/USER-SPH/compute_sph_rho_atom.cpp
index ebd11c906d..76f46ccdd7 100644
--- a/src/USER-SPH/compute_sph_rho_atom.cpp
+++ b/src/USER-SPH/compute_sph_rho_atom.cpp
@@ -94,6 +94,6 @@ void ComputeSPHRhoAtom::compute_peratom()
 
 double ComputeSPHRhoAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-SPH/compute_sph_t_atom.cpp b/src/USER-SPH/compute_sph_t_atom.cpp
index 9369a19faf..d33630c227 100644
--- a/src/USER-SPH/compute_sph_t_atom.cpp
+++ b/src/USER-SPH/compute_sph_t_atom.cpp
@@ -96,6 +96,6 @@ void ComputeSPHTAtom::compute_peratom()
 
 double ComputeSPHTAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/USER-VTK/dump_vtk.cpp b/src/USER-VTK/dump_vtk.cpp
index 518015d688..8b970820d2 100644
--- a/src/USER-VTK/dump_vtk.cpp
+++ b/src/USER-VTK/dump_vtk.cpp
@@ -22,26 +22,28 @@
    Richard Berger (JKU)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-
-#include <cstring>
 #include "dump_vtk.h"
+
+#include "arg_info.h"
 #include "atom.h"
-#include "force.h"
+#include "compute.h"
 #include "domain.h"
-#include "region.h"
+#include "error.h"
+#include "fix.h"
+#include "force.h"
 #include "group.h"
 #include "input.h"
-#include "variable.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "fix.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
 
-#include <vector>
+#include <cmath>
+#include <cstring>
 #include <sstream>
+#include <vector>
+
 #include <vtkVersion.h>
 
 #ifndef VTK_MAJOR_VERSION
@@ -89,7 +91,6 @@ enum{X,Y,Z, // required for vtk, must come first
 enum{LT,LE,GT,GE,EQ,NEQ};
 enum{VTK,VTP,VTU,PVTP,PVTU}; // file formats
 
-#define INVOKED_PERATOM 8
 #define ONEFIELD 32
 #define DELTA 1048576
 
@@ -302,9 +303,9 @@ int DumpVTK::count()
           error->all(FLERR,"Compute used in dump between runs is not current");
     } else {
       for (i = 0; i < ncompute; i++) {
-        if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
+        if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
           compute[i]->compute_peratom();
-          compute[i]->invoked_flag |= INVOKED_PERATOM;
+          compute[i]->invoked_flag |= Compute::INVOKED_PERATOM;
         }
       }
     }
@@ -1732,146 +1733,123 @@ int DumpVTK::parse_fields(int narg, char **arg)
       vtype[TQZ] = Dump::DOUBLE;
       name[TQZ] = arg[iarg];
 
-    // compute value = c_ID
-    // if no trailing [], then arg is set to 0, else arg is int between []
+    } else {
 
-    } else if (strncmp(arg[iarg],"c_",2) == 0) {
-      pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_compute;
-      vtype[ATTRIBUTES+i] = Dump::DOUBLE;
+      int n,tmp;
+      ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
+                   |ArgInfo::DNAME|ArgInfo::INAME);
+      argindex[ATTRIBUTES+i] = argi.get_index1();
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+      switch (argi.get_type()) {
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump vtk command");
-        argindex[ATTRIBUTES+i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[ATTRIBUTES+i] = 0;
+      case ArgInfo::UNKNOWN:
+        error->all(FLERR,"Invalid attribute in dump vtk command");
+        break;
 
-      n = modify->find_compute(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump vtk compute ID");
-      if (modify->compute[n]->peratom_flag == 0)
-        error->all(FLERR,"Dump vtk compute does not compute per-atom info");
-      if (argindex[ATTRIBUTES+i] == 0 && modify->compute[n]->size_peratom_cols > 0)
-        error->all(FLERR,
-                   "Dump vtk compute does not calculate per-atom vector");
-      if (argindex[ATTRIBUTES+i] > 0 && modify->compute[n]->size_peratom_cols == 0)
-        error->all(FLERR,\
-                   "Dump vtk compute does not calculate per-atom array");
-      if (argindex[ATTRIBUTES+i] > 0 &&
-          argindex[ATTRIBUTES+i] > modify->compute[n]->size_peratom_cols)
-        error->all(FLERR,"Dump vtk compute vector is accessed out-of-range");
+        // compute value = c_ID
+        // if no trailing [], then arg is set to 0, else arg is int between []
 
-      field2index[ATTRIBUTES+i] = add_compute(suffix);
-      name[ATTRIBUTES+i] = arg[iarg];
-      delete [] suffix;
+      case ArgInfo::COMPUTE:
+        pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_compute;
+        vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-    // fix value = f_ID
-    // if no trailing [], then arg is set to 0, else arg is between []
+        n = modify->find_compute(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump vtk compute ID");
+        if (modify->compute[n]->peratom_flag == 0)
+          error->all(FLERR,"Dump vtk compute does not compute per-atom info");
+        if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
+          error->all(FLERR,
+                     "Dump vtk compute does not calculate per-atom vector");
+        if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0)
+          error->all(FLERR,
+                     "Dump vtk compute does not calculate per-atom array");
+        if (argi.get_dim() > 0 &&
+            argi.get_index1() > modify->compute[n]->size_peratom_cols)
+          error->all(FLERR,"Dump vtk compute vector is accessed out-of-range");
 
-    } else if (strncmp(arg[iarg],"f_",2) == 0) {
-      pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_fix;
-      vtype[ATTRIBUTES+i] = Dump::DOUBLE;
+        field2index[ATTRIBUTES+i] = add_compute(argi.get_name());
+        name[ATTRIBUTES+i] = arg[iarg];
+        break;
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+        // fix value = f_ID
+        // if no trailing [], then arg is set to 0, else arg is between []
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump vtk command");
-        argindex[ATTRIBUTES+i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[ATTRIBUTES+i] = 0;
+      case ArgInfo::FIX:
+        pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_fix;
+        vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-      n = modify->find_fix(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump vtk fix ID");
-      if (modify->fix[n]->peratom_flag == 0)
-        error->all(FLERR,"Dump vtk fix does not compute per-atom info");
-      if (argindex[ATTRIBUTES+i] == 0 && modify->fix[n]->size_peratom_cols > 0)
-        error->all(FLERR,"Dump vtk fix does not compute per-atom vector");
-      if (argindex[ATTRIBUTES+i] > 0 && modify->fix[n]->size_peratom_cols == 0)
-        error->all(FLERR,"Dump vtk fix does not compute per-atom array");
-      if (argindex[ATTRIBUTES+i] > 0 &&
-          argindex[ATTRIBUTES+i] > modify->fix[n]->size_peratom_cols)
-        error->all(FLERR,"Dump vtk fix vector is accessed out-of-range");
+        n = modify->find_fix(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump vtk fix ID");
+        if (modify->fix[n]->peratom_flag == 0)
+          error->all(FLERR,"Dump vtk fix does not compute per-atom info");
+        if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
+          error->all(FLERR,"Dump vtk fix does not compute per-atom vector");
+        if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0)
+          error->all(FLERR,"Dump vtk fix does not compute per-atom array");
+        if (argi.get_dim() > 0 &&
+            argi.get_index1() > modify->fix[n]->size_peratom_cols)
+          error->all(FLERR,"Dump vtk fix vector is accessed out-of-range");
 
-      field2index[ATTRIBUTES+i] = add_fix(suffix);
-      name[ATTRIBUTES+i] = arg[iarg];
-      delete [] suffix;
+        field2index[ATTRIBUTES+i] = add_fix(argi.get_name());
+        name[ATTRIBUTES+i] = arg[iarg];
+        break;
 
-    // variable value = v_name
+        // variable value = v_name
 
-    } else if (strncmp(arg[iarg],"v_",2) == 0) {
-      pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_variable;
-      vtype[ATTRIBUTES+i] = Dump::DOUBLE;
+      case ArgInfo::VARIABLE:
+        pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_variable;
+        vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+        n = input->variable->find(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump vtk variable name");
+        if (input->variable->atomstyle(n) == 0)
+          error->all(FLERR,"Dump vtk variable is not atom-style variable");
 
-      argindex[ATTRIBUTES+i] = 0;
+        field2index[ATTRIBUTES+i] = add_variable(argi.get_name());
+        name[ATTRIBUTES+i] = arg[iarg];
+        break;
 
-      n = input->variable->find(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump vtk variable name");
-      if (input->variable->atomstyle(n) == 0)
-        error->all(FLERR,"Dump vtk variable is not atom-style variable");
+        // custom per-atom floating point value = d_ID
 
-      field2index[ATTRIBUTES+i] = add_variable(suffix);
-      name[ATTRIBUTES+i] = suffix;
-      delete [] suffix;
+      case ArgInfo::DNAME:
+        pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
+        vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-    // custom per-atom floating point value = d_ID
+        tmp = -1;
+        n = atom->find_custom(argi.get_name(),tmp);
+        if (n < 0)
+          error->all(FLERR,"Could not find custom per-atom property ID");
 
-    } else if (strncmp(arg[iarg],"d_",2) == 0) {
-      pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
-      vtype[ATTRIBUTES+i] = Dump::DOUBLE;
+        if (tmp != 1)
+          error->all(FLERR,"Custom per-atom property ID is not floating point");
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
-      argindex[ATTRIBUTES+i] = 0;
+        field2index[ATTRIBUTES+i] = add_custom(argi.get_name(),1);
+        name[ATTRIBUTES+i] = arg[iarg];
+        break;
 
-      int tmp = -1;
-      n = atom->find_custom(suffix,tmp);
-      if (n < 0)
-        error->all(FLERR,"Could not find custom per-atom property ID");
+        // custom per-atom integer value = i_ID
 
-      if (tmp != 1)
-        error->all(FLERR,"Custom per-atom property ID is not floating point");
+      case ArgInfo::INAME:
+        pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
+        vtype[ATTRIBUTES+i] = Dump::INT;
 
-      field2index[ATTRIBUTES+i] = add_custom(suffix,1);
-      name[ATTRIBUTES+i] = suffix;
-      delete [] suffix;
+        tmp = -1;
+        n = atom->find_custom(argi.get_name(),tmp);
+        if (n < 0)
+          error->all(FLERR,"Could not find custom per-atom property ID");
 
-    // custom per-atom integer value = i_ID
+        if (tmp != 0)
+          error->all(FLERR,"Custom per-atom property ID is not integer");
 
-    } else if (strncmp(arg[iarg],"i_",2) == 0) {
-      pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
-      vtype[ATTRIBUTES+i] = Dump::INT;
+        field2index[ATTRIBUTES+i] = add_custom(argi.get_name(),0);
+        name[ATTRIBUTES+i] = arg[iarg];
+        break;
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
-      argindex[ATTRIBUTES+i] = 0;
-
-      int tmp = -1;
-      n = atom->find_custom(suffix,tmp);
-      if (n < 0)
-        error->all(FLERR,"Could not find custom per-atom property ID");
-
-      if (tmp != 0)
-        error->all(FLERR,"Custom per-atom property ID is not integer");
-
-      field2index[ATTRIBUTES+i] = add_custom(suffix,0);
-      name[ATTRIBUTES+i] = suffix;
-      delete [] suffix;
-
-    } else return iarg;
+      default:
+        return iarg;
+        break;
+      }
+    }
   }
 
   identify_vectors();
@@ -1931,7 +1909,7 @@ void DumpVTK::identify_vectors()
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpVTK::add_compute(char *id)
+int DumpVTK::add_compute(const char *id)
 {
   int icompute;
   for (icompute = 0; icompute < ncompute; icompute++)
@@ -1956,7 +1934,7 @@ int DumpVTK::add_compute(char *id)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpVTK::add_fix(char *id)
+int DumpVTK::add_fix(const char *id)
 {
   int ifix;
   for (ifix = 0; ifix < nfix; ifix++)
@@ -1981,7 +1959,7 @@ int DumpVTK::add_fix(char *id)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpVTK::add_variable(char *id)
+int DumpVTK::add_variable(const char *id)
 {
   int ivariable;
   for (ivariable = 0; ivariable < nvariable; ivariable++)
@@ -2010,7 +1988,7 @@ int DumpVTK::add_variable(char *id)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpVTK::add_custom(char *id, int flag)
+int DumpVTK::add_custom(const char *id, int flag)
 {
   int icustom;
   for (icustom = 0; icustom < ncustom; icustom++)
diff --git a/src/USER-VTK/dump_vtk.h b/src/USER-VTK/dump_vtk.h
index 28fcca78d6..9d46571d23 100644
--- a/src/USER-VTK/dump_vtk.h
+++ b/src/USER-VTK/dump_vtk.h
@@ -81,10 +81,10 @@ class DumpVTK : public DumpCustom {
 
   int parse_fields(int, char **);
   void identify_vectors();
-  int add_compute(char *);
-  int add_fix(char *);
-  int add_variable(char *);
-  int add_custom(char *, int);
+  int add_compute(const char *);
+  int add_fix(const char *);
+  int add_variable(const char *);
+  int add_custom(const char *, int);
   virtual int modify_param(int, char **);
 
   typedef void (DumpVTK::*FnPtrHeader)(bigint);
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 2c3dac06f8..bcd9031b6e 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -614,9 +614,9 @@ void ComputeVoronoi::processCell(voronoicell_neighbor &c, int i)
 
 double ComputeVoronoi::memory_usage()
 {
-  double bytes = size_peratom_cols * nmax * sizeof(double);
+  double bytes = (double)size_peratom_cols * nmax * sizeof(double);
   // estimate based on average coordination of 12
-  if (faces_flag) bytes += 12 * size_local_cols * nmax * sizeof(double);
+  if (faces_flag) bytes += (double)12 * size_local_cols * nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/angle.cpp b/src/angle.cpp
index 110719d432..110608a867 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -350,8 +350,8 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
 
 double Angle::memory_usage()
 {
-  double bytes = comm->nthreads*maxeatom * sizeof(double);
-  bytes += comm->nthreads*maxvatom*6 * sizeof(double);
-  bytes += comm->nthreads*maxcvatom*9 * sizeof(double);
+  double bytes = (double)comm->nthreads*maxeatom * sizeof(double);
+  bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double);
+  bytes += (double)comm->nthreads*maxcvatom*9 * sizeof(double);
   return bytes;
 }
diff --git a/src/angle.h b/src/angle.h
index ffed437743..c8af8202f0 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -26,7 +26,7 @@ class Angle : protected Pointers {
   int *setflag;
   int writedata;                  // 1 if writes coeffs to data file
   double energy;                  // accumulated energies
-  double virial[6];               // accumulated virial
+  double virial[6];               // accumulated virial: xx,yy,zz,xy,xz,yz
   double *eatom,**vatom;          // accumulated per-atom energy/virial
   double **cvatom;                // accumulated per-atom centroid virial
 
diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index 94b941c234..d7e3051b90 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -113,7 +113,7 @@ void AngleHybrid::compute(int eflag, int vflag)
 
   const int nthreads = comm->nthreads;
   if (comm->nthreads > 1) {
-    const int nall = atom->nlocal + atom->nghost;
+    const bigint nall = atom->nlocal + atom->nghost;
     if (eflag_atom)
       memset(&eatom[0],0,nall*nthreads*sizeof(double));
     if (vflag_atom)
@@ -391,10 +391,10 @@ double AngleHybrid::single(int type, int i1, int i2, int i3)
 
 double AngleHybrid::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += maxcvatom*9 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += maxangle[m]*4 * sizeof(int);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)maxcvatom*9 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double)maxangle[m]*4 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/arg_info.cpp b/src/arg_info.cpp
new file mode 100644
index 0000000000..9e4f572fea
--- /dev/null
+++ b/src/arg_info.cpp
@@ -0,0 +1,103 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "arg_info.h"
+
+#include <stdexcept>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/** Class for processing references to fixes, computes and variables
+ *
+ * This class provides an abstraction for the repetitive task of
+ * parsing arguments that may contain references to fixes, computes,
+ * variables, or custom per-atom properties. It will identify the name
+ * and the index value in the first and second dimension, if present.
+ *
+ * \param arg      string with possible reference
+ * \param allowed  integer with bitmap of allowed types of references */
+
+ArgInfo::ArgInfo(const std::string &arg, int allowed)
+  : type(NONE), dim(0), index1(-1), index2(-1)
+{
+  if ((arg.size() > 2) && (arg[1] == '_')) {
+    if ((arg[0] == 'c') && (allowed & COMPUTE))  type = COMPUTE;
+    else if ((arg[0] == 'f') && (allowed & FIX)) type = FIX;
+    else if ((arg[0] == 'v') && (allowed & VARIABLE)) type = VARIABLE;
+    else if ((arg[0] == 'd') && (allowed & DNAME)) type = DNAME;
+    else if ((arg[0] == 'i') && (allowed & INAME)) type = INAME;
+    else {
+      index1 = 0;
+      name = arg;
+      return;
+    }
+
+    std::size_t has_idx1 = arg.find('[',2);
+    if (has_idx1 != std::string::npos) {
+      name = arg.substr(2,has_idx1-2);
+      dim = 1;
+
+      std::size_t has_idx2 = arg.find('[',has_idx1+1);
+      if (has_idx2 != std::string::npos) {
+        dim = 2;
+
+        if (arg[arg.size()-1] != ']') {
+          type = UNKNOWN;
+        } else {
+          try {
+            index2 = std::stoi(arg.substr(has_idx2+1,arg.size()-(has_idx2+2)));
+          } catch (std::invalid_argument &) {
+            type = UNKNOWN;
+          }
+        }
+      } else has_idx2 = arg.size();
+
+      if (arg[has_idx2-1] != ']') {
+        type = UNKNOWN;
+      } else {
+        try {
+          index1 = std::stoi(arg.substr(has_idx1+1,arg.size()-(has_idx2+2)));
+        } catch (std::invalid_argument &) {
+          type = UNKNOWN;
+        }
+      }
+    } else {
+      index1 = 0;
+      name = arg.substr(2);
+    }
+  } else {
+    index1 = 0;
+    name = arg;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+/*! make copy of the ID of the reference as C-style string
+ *
+ * The ID is copied into a buffer allocated with "new" and thus
+ * must be later deleted with "delete []" to avoid a memory leak.
+ * Because it is a full copy in a newly allocated buffer, the
+ * lifetime of this string extends beyond the the time the ArgInfo
+ * class is in scope.
+ *
+ * \return copy of string as char * */
+
+char *ArgInfo::copy_name()
+{
+  char *dest = new char[name.size()+1];
+  strcpy(dest,name.c_str());
+  return dest;
+}
+
diff --git a/src/arg_info.h b/src/arg_info.h
new file mode 100644
index 0000000000..1a1114f6de
--- /dev/null
+++ b/src/arg_info.h
@@ -0,0 +1,113 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_ARG_INFO_H
+#define LMP_ARG_INFO_H
+
+/*! \file arg_info.h */
+
+#include <string>
+
+namespace LAMMPS_NS {
+  class ArgInfo {
+  public:
+    /*! constants for argument types */
+    enum ArgTypes {
+      ERROR          =-2,
+      UNKNOWN        =-1,
+      NONE           = 0,
+      X              = 1<<0,
+      V              = 1<<1,
+      F              = 1<<2,
+      COMPUTE        = 1<<3,
+      FIX            = 1<<4,
+      VARIABLE       = 1<<5,
+      KEYWORD        = 1<<6,
+      TYPE           = 1<<7,
+      MOLECULE       = 1<<8,
+      DNAME          = 1<<9,
+      INAME          = 1<<10,
+      DENSITY_NUMBER = 1<<11,
+      DENSITY_MASS   = 1<<12,
+      MASS           = 1<<13,
+      TEMPERATURE    = 1<<14,
+      BIN1D          = 1<<15,
+      BIN2D          = 1<<16,
+      BIN3D          = 1<<17,
+      BINSPHERE      = 1<<18,
+      BINCYLINDER    = 1<<19
+    };
+
+    ArgInfo(const std::string &arg, int allowed=COMPUTE|FIX|VARIABLE);
+    virtual ~ArgInfo() {}
+
+  public:
+    /*! get type of reference
+     *
+     * Return a type constant for the reference. This may be either
+     * COMPUTE, FIX, VARIABLE (if not restricted to a subset of those
+     * by the "allowed" argument of the constructor) or NONE, if it
+     * if not a recognized or allowed reference, or UNKNOWN, in case
+     * some error happened identifying or parsing the values of the indices
+     *
+     * \return  integer with a constant from ArgTypes enumerator */
+
+    int  get_type() const { return type; }
+
+    /*! get dimension of reference
+     *
+     * This will return either 0, 1, 2 depending on whether the
+     * reference has no, one or two "[<number>]" postfixes.
+     *
+     * \return  integer with the dimensionality of the reference */
+    int  get_dim()  const { return dim; }
+
+    /*! get index of first dimension
+     *
+     * This will return the <number> in the first "[<number>]"
+     * postfix or 0 if there is no postfix.
+     *
+     * \return  integer with index or the postfix or 0 */
+    int  get_index1() const { return index1; }
+
+    /*! get index of second dimension
+     *
+     * This will return the <number> in the second "[<number>]"
+     * postfix or -1 if there is no second postfix.
+     *
+     * \return  integer with index of the postfix or -1 */
+    int  get_index2() const { return index2; }
+
+    /*! return reference to the ID or name of the reference
+     *
+     * This string is pointing to an internal storage element and
+     * is only valid to use while the ArgInfo class instance is
+     * in scope. If you need a long-lived string make a copy
+     * with copy_name().
+     *
+     * \return  C-style char * string */
+    const char *get_name() const { return name.c_str(); }
+
+    char *copy_name();
+
+  private:
+    std::string name;
+    int type, dim, index1, index2;
+
+    // disabled standard methods
+    ArgInfo() {}
+    ArgInfo(const ArgInfo &) {}
+    void operator=(const ArgInfo &) {}
+  };
+}
+#endif
diff --git a/src/atom.cpp b/src/atom.cpp
index daead53a83..fe260309e2 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -40,6 +40,10 @@
 #include "neigh_request.h"
 #endif
 
+#ifdef LMP_GPU
+#include "fix_gpu.h"
+#endif
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -1748,7 +1752,7 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
   if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
 
   for (int itype = lo; itype <= hi; itype++) {
-    mass[itype] = atof(arg[1]);
+    mass[itype] = utils::numeric(FLERR,arg[1],false,lmp);
     mass_setflag[itype] = 1;
 
     if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
@@ -2149,7 +2153,7 @@ void Atom::setup_sort_bins()
   bininvy = nbiny / (bboxhi[1]-bboxlo[1]);
   bininvz = nbinz / (bboxhi[2]-bboxlo[2]);
 
-  #ifdef LMP_USER_INTEL
+#ifdef LMP_USER_INTEL
   int intel_neigh = 0;
   if (neighbor->nrequest) {
     if (neighbor->requests[0]->intel) intel_neigh = 1;
@@ -2194,7 +2198,36 @@ void Atom::setup_sort_bins()
     bboxhi[1] = bboxlo[1] + static_cast<double>(nbiny) / bininvy;
     bboxhi[2] = bboxlo[2] + static_cast<double>(nbinz) / bininvz;
   }
-  #endif
+#endif
+
+#ifdef LMP_GPU
+  if (userbinsize == 0.0) {
+    int ifix = modify->find_fix("package_gpu");
+    if (ifix >= 0) {
+      const double subx = domain->subhi[0] - domain->sublo[0];
+      const double suby = domain->subhi[1] - domain->sublo[1];
+      const double subz = domain->subhi[2] - domain->sublo[2];
+
+      FixGPU *fix = static_cast<FixGPU *>(modify->fix[ifix]);
+      binsize = fix->binsize(subx, suby, subz, atom->nlocal,
+                             neighbor->cutneighmax);
+      bininv = 1.0 / binsize;
+
+      nbinx = static_cast<int> (ceil(subx * bininv));
+      nbiny = static_cast<int> (ceil(suby * bininv));
+      nbinz = static_cast<int> (ceil(subz * bininv));
+      if (domain->dimension == 2) nbinz = 1;
+
+      if (nbinx == 0) nbinx = 1;
+      if (nbiny == 0) nbiny = 1;
+      if (nbinz == 0) nbinz = 1;
+
+      bininvx = bininv;
+      bininvy = bininv;
+      bininvz = bininv;
+    }
+  }
+#endif
 
   if (1.0*nbinx*nbiny*nbinz > INT_MAX)
     error->one(FLERR,"Too many atom sorting bins");
@@ -2700,12 +2733,12 @@ double Atom::memory_usage()
 {
   double bytes = avec->memory_usage();
 
-  bytes += max_same*sizeof(int);
+  bytes += (double)max_same*sizeof(int);
   if (map_style == MAP_ARRAY)
     bytes += memory->usage(map_array,map_maxarray);
   else if (map_style == MAP_HASH) {
-    bytes += map_nbucket*sizeof(int);
-    bytes += map_nhash*sizeof(HashElem);
+    bytes += (double)map_nbucket*sizeof(int);
+    bytes += (double)map_nhash*sizeof(HashElem);
   }
   if (maxnext) {
     bytes += memory->usage(next,maxnext);
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index 0310e10540..533d7975c1 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -554,14 +554,14 @@ void AtomVecBody::data_body(int m, int ninteger, int ndouble,
 double AtomVecBody::memory_usage_bonus()
 {
   double bytes = 0;
-  bytes += nmax_bonus*sizeof(Bonus);
+  bytes += (double)nmax_bonus*sizeof(Bonus);
   bytes += icp->size() + dcp->size();
 
   int nall = nlocal_bonus + nghost_bonus;
   for (int i = 0; i < nall; i++) {
     if (body[i] >= 0) {
-      bytes += bonus[body[i]].ninteger * sizeof(int);
-      bytes += bonus[body[i]].ndouble * sizeof(double);
+      bytes += (double)bonus[body[i]].ninteger * sizeof(int);
+      bytes += (double)bonus[body[i]].ndouble * sizeof(double);
     }
   }
 
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index dd899fbb7e..696110ab77 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -383,7 +383,7 @@ void AtomVecLine::data_atom_bonus(int m, char **values)
 double AtomVecLine::memory_usage_bonus()
 {
   double bytes = 0;
-  bytes += nmax_bonus*sizeof(Bonus);
+  bytes += (double)nmax_bonus*sizeof(Bonus);
   return bytes;
 }
 
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 77a46c2b59..44a0986cb8 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -539,7 +539,7 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
   double area = 0.5 * MathExtra::len3(norm);
   rmass[m] *= area;
 
-  // inertia = inertia tensor of triangle as 6-vector in Voigt notation
+  // inertia = inertia tensor of triangle as 6-vector in Voigt ordering
 
   double inertia[6];
   MathExtra::inertia_triangle(c1,c2,c3,rmass[m],inertia);
@@ -605,7 +605,7 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
 double AtomVecTri::memory_usage_bonus()
 {
   double bytes = 0;
-  bytes += nmax_bonus*sizeof(Bonus);
+  bytes += (double)nmax_bonus*sizeof(Bonus);
   return bytes;
 }
 
diff --git a/src/bond.cpp b/src/bond.cpp
index 16d3c43dea..1db4681c71 100644
--- a/src/bond.cpp
+++ b/src/bond.cpp
@@ -329,8 +329,8 @@ void Bond::write_file(int narg, char **arg)
 
 double Bond::memory_usage()
 {
-  double bytes = comm->nthreads*maxeatom * sizeof(double);
-  bytes += comm->nthreads*maxvatom*6 * sizeof(double);
+  double bytes = (double)comm->nthreads*maxeatom * sizeof(double);
+  bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/bond.h b/src/bond.h
index 5406aa3f02..74f38ad455 100644
--- a/src/bond.h
+++ b/src/bond.h
@@ -26,7 +26,7 @@ class Bond : protected Pointers {
   int *setflag;
   int writedata;                  // 1 if writes coeffs to data file
   double energy;                  // accumulated energies
-  double virial[6];               // accumulated virial
+  double virial[6];               // accumulated virial: xx,yy,zz,xy,xz,yz
   double *eatom,**vatom;          // accumulated per-atom energy/virial
 
   int reinitflag;                // 1 if compatible with fix adapt and alike
diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index bcd079105f..f1debc0676 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -113,7 +113,7 @@ void BondHybrid::compute(int eflag, int vflag)
 
   const int nthreads = comm->nthreads;
   if (nthreads > 1) {
-    const int nall = atom->nlocal + atom->nghost;
+    const bigint nall = atom->nlocal + atom->nghost;
     if (eflag_atom)
       memset(&eatom[0],0,nall*nthreads*sizeof(double));
     if (vflag_atom)
@@ -386,9 +386,9 @@ double BondHybrid::single(int type, double rsq, int i, int j,
 
 double BondHybrid::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += maxbond[m]*3 * sizeof(int);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double)maxbond[m]*3 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/citeme.cpp b/src/citeme.cpp
index 4b1b627298..b8a1d656d9 100644
--- a/src/citeme.cpp
+++ b/src/citeme.cpp
@@ -12,64 +12,124 @@
 ------------------------------------------------------------------------- */
 
 #include "citeme.h"
+#include "comm.h"
 #include "universe.h"
 
+#include <functional>
+
 using namespace LAMMPS_NS;
 
-static const char cite_header[] =
-  "This LAMMPS simulation made specific use of work described in the\n"
-  "following references.  See https://lammps.sandia.gov/cite.html\n"
-  "for details.\n\n";
+static const char cite_separator[] =
+  "CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE\n\n";
 
-static const char cite_nagline[] = "\nPlease see the log.cite file "
-  "for references relevant to this simulation\n\n";
+static const char cite_nagline[] =
+  "Your simulation uses code contributions which should be cited:\n";
+
+static const char cite_file[] = "The {} {} lists these citations in "
+                                "BibTeX format.\n\n";
+
+// define hash function
+static std::hash<std::string> get_hash;
 
 /* ---------------------------------------------------------------------- */
 
-CiteMe::CiteMe(LAMMPS *lmp) : Pointers(lmp)
+CiteMe::CiteMe(LAMMPS *lmp, int _screen, int _logfile, const char *_file)
+  : Pointers(lmp)
 {
   fp = nullptr;
   cs = new citeset();
+
+  screen_flag = _screen;
+  scrbuffer.clear();
+  logfile_flag = _logfile;
+  logbuffer.clear();
+
+  if (_file && universe->me == 0) {
+    citefile = _file;
+    fp = fopen(_file,"w");
+    if (fp) {
+      fputs(cite_nagline,fp);
+      fflush(fp);
+    } else {
+      utils::logmesg(lmp, "Unable to open citation file '" + citefile
+                     + "': " + utils::getsyserror() + "\n");
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
-   write out nag-line at the end of the regular output and clean up
+   write out remaining citations at end of the regular output and clean up
 ------------------------------------------------------------------------- */
 
 CiteMe::~CiteMe()
 {
-  if (universe->me || cs->size() == 0) {
-    delete cs;
-    return;
-  }
-
+  flush();
   delete cs;
 
-  if (fp) {
-    if (screen) fprintf(screen,cite_nagline);
-    if (logfile) fprintf(logfile,cite_nagline);
-
-    fclose(fp);
-  }
+  if (fp) fclose(fp);
 }
 
 /* ----------------------------------------------------------------------
-   write out and register a citation so it will be written only once
+   process an added citation so it will be shown only once and as requested
 ------------------------------------------------------------------------- */
 
-void CiteMe::add(const char *ref)
+void CiteMe::add(const std::string &reference)
 {
-  if (universe->me) return;
-  if (cs->find(ref) != cs->end()) return;
-  cs->insert(ref);
+  if (comm->me != 0) return;
 
-  if (!fp) {
-    fp = fopen("log.cite","w");
-    if (!fp) return;
-    fputs(cite_header,fp);
+  std::size_t crc = get_hash(reference);
+  if (cs->find(crc) != cs->end()) return;
+  cs->insert(crc);
+
+  if (fp) {
+    fputs(reference.c_str(),fp);
     fflush(fp);
   }
 
-  fputs(ref,fp);
-  fflush(fp);
+  if (scrbuffer.empty()) {
+    scrbuffer += "\n";
+    scrbuffer += cite_separator;
+    scrbuffer += cite_nagline;
+    if (screen_flag == VERBOSE) scrbuffer += "\n";
+  }
+
+  if (logbuffer.empty()) {
+    logbuffer += "\n";
+    logbuffer += cite_separator;
+    logbuffer += cite_nagline;
+    if (logfile_flag == VERBOSE) logbuffer += "\n";
+  }
+
+  std::size_t found = reference.find_first_of("\n");
+  std::string header = reference.substr(0,found+1);
+  if (screen_flag == VERBOSE) scrbuffer += "- " + reference;
+  if (screen_flag == TERSE) scrbuffer += "- " + header;
+  if (logfile_flag == VERBOSE) logbuffer += "- " + reference;
+  if (logfile_flag == TERSE) logbuffer += "- " + header;
 }
+
+void CiteMe::flush()
+{
+  if (comm->me == 0) {
+    if (!scrbuffer.empty()) {
+      if (!citefile.empty())
+        scrbuffer += fmt::format(cite_file,"file",citefile);
+      if (logfile_flag == VERBOSE)
+        scrbuffer += fmt::format(cite_file,"log","file");
+      scrbuffer += cite_separator;
+      if (screen) fputs(scrbuffer.c_str(),screen);
+      scrbuffer.clear();
+    }
+    if (!logbuffer.empty()) {
+      if (!citefile.empty())
+        logbuffer += fmt::format(cite_file,"file",citefile);
+      if (screen_flag == VERBOSE)
+        logbuffer += fmt::format(cite_file,"screen","output");
+      logbuffer += cite_separator;
+      if (logfile) fputs(logbuffer.c_str(),logfile);
+      logbuffer.clear();
+    }
+  }
+  return;
+}
+
diff --git a/src/citeme.h b/src/citeme.h
index c383ec2227..df87f1f9e5 100644
--- a/src/citeme.h
+++ b/src/citeme.h
@@ -21,27 +21,33 @@ namespace LAMMPS_NS {
 
 class CiteMe : protected Pointers {
  public:
-  CiteMe(class LAMMPS *);
+  CiteMe(class LAMMPS *, int, int, const char *);
   virtual ~CiteMe();
-  void add(const char *);       // print out and register publication
+  void add(const std::string &); // register publication for output
+  void flush();                  // flush buffers to screen and logfile
+  enum {VERBOSE, TERSE};
 
  private:
-  FILE *fp;                    // opaque pointer to log.cite file object
-  typedef std::set<const char *> citeset;
+  FILE *fp;                    // explicit citation file pointer or NULL
+  std::string citefile;        // name of the explicit citation file.
+  int screen_flag;             // determine whether verbose or terse output
+  int logfile_flag;            // determine whether verbose or terse output
+  std::string scrbuffer;       // output buffer for screen
+  std::string logbuffer;       // output buffer for logfile
+  typedef std::set<std::size_t> citeset;
   citeset *cs;                 // registered set of publications
 };
-
 }
 
 #endif
 
 /* ERROR/WARNING messages:
 
-E: Cannot open log.cite file
+E: Cannot open citation file
 
 This file is created when you use some LAMMPS features, to indicate
 what paper you should cite on behalf of those who implemented
-the feature.  Check that you have write privileges into the directory
+the feature.  Check that you have write privileges in the directory
 you are running in.
 
 */
diff --git a/src/comm.cpp b/src/comm.cpp
index 77d1ade148..8e119744fc 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -979,7 +979,7 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
 
     offsets[0] = 0;
     for (int i = 1; i < nprocs; i++)
-      offsets[i] = offsets[i-1] + insize*procs_a2a[i-1];
+      offsets[i] = offsets[i-1] + (bigint)insize*procs_a2a[i-1];
 
     bigint offset = 0;
     for (int i = 0; i < n; i++) {
@@ -989,7 +989,8 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
       offset += insize;
     }
 
-    all2all1_bytes = nprocs*sizeof(int) + nprocs*sizeof(bigint) + n*insize;
+    all2all1_bytes = nprocs*sizeof(int) + nprocs*sizeof(bigint)
+                     + (bigint)n*insize;
 
   } else {
     procs_a2a = procs;
@@ -1085,7 +1086,7 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
 
     offsets[0] = 0;
     for (int i = 1; i < nprocs; i++)
-      offsets[i] = offsets[i-1] + outsize*procs_a2a[i-1];
+      offsets[i] = offsets[i-1] + (bigint)outsize*procs_a2a[i-1];
 
     bigint offset = 0;
     for (int i = 0; i < nrvous_out; i++) {
@@ -1096,7 +1097,7 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
     }
 
     all2all2_bytes = nprocs*sizeof(int) + nprocs*sizeof(bigint) +
-      nrvous_out*outsize;
+      (bigint)nrvous_out*outsize;
 
   } else {
     procs_a2a = procs_rvous;
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index 1af471bf37..8983637e5a 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -1510,7 +1510,7 @@ void *CommBrick::extract(const char *str, int &dim)
 double CommBrick::memory_usage()
 {
   double bytes = 0;
-  bytes += nprocs * sizeof(int);    // grid2proc
+  bytes += (double)nprocs * sizeof(int);    // grid2proc
   for (int i = 0; i < nswap; i++)
     bytes += memory->usage(sendlist[i],maxsendlist[i]);
   bytes += memory->usage(buf_send,maxsend+bufextra);
diff --git a/src/compute.cpp b/src/compute.cpp
index 36364888cb..df2bf9429c 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -84,7 +84,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) :
 
   invoked_scalar = invoked_vector = invoked_array = -1;
   invoked_peratom = invoked_local = -1;
-  invoked_flag = 0;
+  invoked_flag = INVOKED_NONE;
 
   // set modify defaults
 
diff --git a/src/compute.h b/src/compute.h
index b6d053dd0e..71c07737d4 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -20,6 +20,14 @@ namespace LAMMPS_NS {
 
 class Compute : protected Pointers {
  public:
+  enum {
+    INVOKED_NONE    = 0,
+    INVOKED_SCALAR  = 1<<0,
+    INVOKED_VECTOR  = 1<<1,
+    INVOKED_ARRAY   = 1<<2,
+    INVOKED_PERATOM = 1<<3,
+    INVOKED_LOCAL   = 1<<4,
+  };
   static int instance_total;     // # of Compute classes ever instantiated
 
   char *id,*style;
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
index 7380c02487..212195eb1a 100644
--- a/src/compute_aggregate_atom.cpp
+++ b/src/compute_aggregate_atom.cpp
@@ -312,6 +312,6 @@ void ComputeAggregateAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeAggregateAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index f4dab647fe..8e24eccf01 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -343,6 +343,6 @@ void ComputeAngleLocal::reallocate(int n)
 
 double ComputeAngleLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index 03c65deb19..d35f274d7a 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -251,7 +251,7 @@ void ComputeAngmomChunk::allocate()
 double ComputeAngmomChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index 06d351b7c6..d13f313aea 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -498,6 +498,6 @@ void ComputeBondLocal::reallocate(int n)
 
 double ComputeBondLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index da5e88030e..9d40fa0fd5 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -436,7 +436,7 @@ void ComputeCentroAtom::select2(int k, int n, double *arr, int *iarr)
 
 double ComputeCentroAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
-  if (axes_flag) bytes += size_peratom_cols*nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
+  if (axes_flag) bytes += (double)size_peratom_cols*nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index 1b814961a0..9ad871382c 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -149,7 +149,7 @@ void ComputeCentroidStressAtom::init()
 
   if (fixflag) {
     for (int ifix = 0; ifix < modify->nfix; ifix++)
-      if (modify->fix[ifix]->virial_flag &&
+      if (modify->fix[ifix]->virial_peratom_flag &&
           modify->fix[ifix]->centroidstressflag == CENTROID_NOTAVAIL)
         error->all(FLERR, "Fix style does not support compute centroid/stress/atom");
   }
@@ -273,9 +273,11 @@ void ComputeCentroidStressAtom::compute_peratom()
   // fix styles are CENTROID_SAME or CENTROID_NOTAVAIL
 
   if (fixflag) {
-    for (int ifix = 0; ifix < modify->nfix; ifix++)
-      if (modify->fix[ifix]->virial_flag) {
-        double **vatom = modify->fix[ifix]->vatom;
+    Fix **fix = modify->fix;
+    int nfix = modify->nfix;
+    for (int ifix = 0; ifix < nfix; ifix++)
+      if (fix[ifix]->virial_peratom_flag && fix[ifix]->thermo_virial) {
+        double **vatom = fix[ifix]->vatom;
         if (vatom)
           for (i = 0; i < nlocal; i++) {
             for (j = 0; j < 6; j++)
@@ -464,6 +466,6 @@ void ComputeCentroidStressAtom::unpack_reverse_comm(int n, int *list, double *bu
 
 double ComputeCentroidStressAtom::memory_usage()
 {
-  double bytes = nmax*9 * sizeof(double);
+  double bytes = (double)nmax*9 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index ac878183ed..2800c9129b 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -15,6 +15,7 @@
 
 #include "compute_chunk_atom.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -39,8 +40,6 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{BIN1D,BIN2D,BIN3D,BINSPHERE,BINCYLINDER,
-     TYPE,MOLECULE,COMPUTE,FIX,VARIABLE};
 enum{LOWER,CENTER,UPPER,COORD};
 enum{BOX,LATTICE,REDUCED};
 enum{NODISCARD,MIXED,YESDISCARD};
@@ -48,7 +47,6 @@ enum{ONCE,NFREQ,EVERY};              // used in several files
 enum{LIMITMAX,LIMITEXACT};
 
 #define IDMAX 1024*1024
-#define INVOKED_PERATOM 8
 
 /* ---------------------------------------------------------------------- */
 
@@ -77,14 +75,14 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
 
   if (strcmp(arg[3],"bin/1d") == 0) {
     binflag = 1;
-    which = BIN1D;
+    which = ArgInfo::BIN1D;
     ncoord = 1;
     iarg = 4;
     readdim(narg,arg,iarg,0);
     iarg += 3;
   } else if (strcmp(arg[3],"bin/2d") == 0) {
     binflag = 1;
-    which = BIN2D;
+    which = ArgInfo::BIN2D;
     ncoord = 2;
     iarg = 4;
     readdim(narg,arg,iarg,0);
@@ -92,7 +90,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
     iarg += 6;
   } else if (strcmp(arg[3],"bin/3d") == 0) {
     binflag = 1;
-    which = BIN3D;
+    which = ArgInfo::BIN3D;
     ncoord = 3;
     iarg = 4;
     readdim(narg,arg,iarg,0);
@@ -102,7 +100,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
 
   } else if (strcmp(arg[3],"bin/sphere") == 0) {
     binflag = 1;
-    which = BINSPHERE;
+    which = ArgInfo::BINSPHERE;
     ncoord = 1;
     iarg = 4;
     if (iarg+6 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
@@ -115,7 +113,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
     iarg += 6;
   } else if (strcmp(arg[3],"bin/cylinder") == 0) {
     binflag = 1;
-    which = BINCYLINDER;
+    which = ArgInfo::BINCYLINDER;
     ncoord = 2;
     iarg = 4;
     readdim(narg,arg,iarg,0);
@@ -141,38 +139,23 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
     iarg += 5;
 
   } else if (strcmp(arg[3],"type") == 0) {
-    which = TYPE;
+    which = ArgInfo::TYPE;
     iarg = 4;
   } else if (strcmp(arg[3],"molecule") == 0) {
-    which = MOLECULE;
+    which = ArgInfo::MOLECULE;
     iarg = 4;
 
-  } else if (strstr(arg[3],"c_") == arg[3] ||
-             strstr(arg[3],"f_") == arg[3] ||
-             strstr(arg[3],"v_") == arg[3]) {
-    if (arg[3][0] == 'c') which = COMPUTE;
-    else if (arg[3][0] == 'f') which = FIX;
-    else if (arg[3][0] == 'v') which = VARIABLE;
-    iarg = 4;
+  } else {
+    ArgInfo argi(arg[3]);
 
-    int n = strlen(arg[3]);
-    char *suffix = new char[n];
-    strcpy(suffix,&arg[3][2]);
+    which = argi.get_type();
+    argindex = argi.get_index1();
+    cfvid = argi.copy_name();
 
-    char *ptr = strchr(suffix,'[');
-    if (ptr) {
-      if (suffix[strlen(suffix)-1] != ']')
-        error->all(FLERR,"Illegal compute chunk/atom command");
-      argindex = atoi(ptr+1);
-      *ptr = '\0';
-    } else argindex = 0;
-
-    n = strlen(suffix) + 1;
-    cfvid = new char[n];
-    strcpy(cfvid,suffix);
-    delete [] suffix;
-
-  } else error->all(FLERR,"Illegal compute chunk/atom command");
+    if ((which == ArgInfo::UNKNOWN) || (which == ArgInfo::NONE)
+        || (argi.get_dim() > 1))
+      error->all(FLERR,"Illegal compute chunk/atom command");
+  }
 
   // optional args
 
@@ -291,8 +274,8 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
       if (scaleflag == REDUCED) nchunkflag = ONCE;
       else nchunkflag = EVERY;
     }
-    if (which == TYPE) nchunkflag = ONCE;
-    if (which == MOLECULE) {
+    if (which == ArgInfo::TYPE) nchunkflag = ONCE;
+    if (which == ArgInfo::MOLECULE) {
       if (regionflag) nchunkflag = EVERY;
       else nchunkflag = ONCE;
     }
@@ -306,31 +289,31 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  if (which == MOLECULE && !atom->molecule_flag)
+  if (which == ArgInfo::MOLECULE && !atom->molecule_flag)
     error->all(FLERR,"Compute chunk/atom molecule for non-molecular system");
 
   if (!binflag && discard == MIXED)
     error->all(FLERR,"Compute chunk/atom without bins "
                "cannot use discard mixed");
-  if (which == BIN1D && delta[0] <= 0.0)
+  if (which == ArgInfo::BIN1D && delta[0] <= 0.0)
     error->all(FLERR,"Illegal compute chunk/atom command");
-  if (which == BIN2D && (delta[0] <= 0.0 || delta[1] <= 0.0))
+  if (which == ArgInfo::BIN2D && (delta[0] <= 0.0 || delta[1] <= 0.0))
     error->all(FLERR,"Illegal compute chunk/atom command");
-  if (which == BIN2D && (dim[0] == dim[1]))
+  if (which == ArgInfo::BIN2D && (dim[0] == dim[1]))
     error->all(FLERR,"Illegal compute chunk/atom command");
-  if (which == BIN3D &&
+  if (which == ArgInfo::BIN3D &&
       (delta[0] <= 0.0 || delta[1] <= 0.0 || delta[2] <= 0.0))
       error->all(FLERR,"Illegal compute chunk/atom command");
-  if (which == BIN3D &&
+  if (which == ArgInfo::BIN3D &&
       (dim[0] == dim[1] || dim[1] == dim[2] || dim[0] == dim[2]))
       error->all(FLERR,"Illegal compute chunk/atom command");
-  if (which == BINSPHERE) {
+  if (which == ArgInfo::BINSPHERE) {
     if (domain->dimension == 2 && sorigin_user[2] != 0.0)
       error->all(FLERR,"Compute chunk/atom sphere z origin must be 0.0 for 2d");
     if (sradmin_user < 0.0 || sradmin_user >= sradmax_user || nsbin < 1)
       error->all(FLERR,"Illegal compute chunk/atom command");
   }
-  if (which == BINCYLINDER) {
+  if (which == ArgInfo::BINCYLINDER) {
     if (delta[0] <= 0.0)
       error->all(FLERR,"Illegal compute chunk/atom command");
     if (domain->dimension == 2 && dim[0] != 2)
@@ -339,7 +322,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR,"Illegal compute chunk/atom command");
   }
 
-  if (which == COMPUTE) {
+  if (which == ArgInfo::COMPUTE) {
     int icompute = modify->find_compute(cfvid);
     if (icompute < 0)
       error->all(FLERR,"Compute ID for compute chunk /atom does not exist");
@@ -360,7 +343,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
                  "accessed out-of-range");
   }
 
-  if (which == FIX) {
+  if (which == ArgInfo::FIX) {
     int ifix = modify->find_fix(cfvid);
     if (ifix < 0)
       error->all(FLERR,"Fix ID for compute chunk/atom does not exist");
@@ -377,7 +360,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR,"Compute chunk/atom fix array is accessed out-of-range");
   }
 
-  if (which == VARIABLE) {
+  if (which == ArgInfo::VARIABLE) {
     int ivariable = input->variable->find(cfvid);
     if (ivariable < 0)
       error->all(FLERR,"Variable name for compute chunk/atom does not exist");
@@ -403,12 +386,12 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
   // apply scaling factors and cylinder dims orthogonal to axis
 
   if (binflag) {
-    double scale;
-    if (which == BIN1D || which == BIN2D || which == BIN3D ||
-        which == BINCYLINDER) {
-      if (which == BIN1D || which == BINCYLINDER) ndim = 1;
-      if (which == BIN2D) ndim = 2;
-      if (which == BIN3D) ndim = 3;
+    double scale = 1.0;
+    if (which == ArgInfo::BIN1D || which == ArgInfo::BIN2D
+        || which == ArgInfo::BIN3D || which == ArgInfo::BINCYLINDER) {
+      if (which == ArgInfo::BIN1D || which == ArgInfo::BINCYLINDER) ndim = 1;
+      if (which == ArgInfo::BIN2D) ndim = 2;
+      if (which == ArgInfo::BIN3D) ndim = 3;
       for (int idim = 0; idim < ndim; idim++) {
         if (dim[idim] == 0) scale = xscale;
         else if (dim[idim] == 1) scale = yscale;
@@ -419,13 +402,13 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
         if (minflag[idim] == COORD) minvalue[idim] *= scale;
         if (maxflag[idim] == COORD) maxvalue[idim] *= scale;
       }
-    } else if (which == BINSPHERE) {
+    } else if (which == ArgInfo::BINSPHERE) {
       sorigin_user[0] *= xscale;
       sorigin_user[1] *= yscale;
       sorigin_user[2] *= zscale;
       sradmin_user *= xscale;     // radii are scaled by xscale
       sradmax_user *= xscale;
-    } else if (which == BINCYLINDER) {
+    } else if (which == ArgInfo::BINCYLINDER) {
       if (dim[0] == 0) {
         corigin_user[cdim1] *= yscale;
         corigin_user[cdim2] *= zscale;
@@ -462,7 +445,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
   // computeflag = 1 if this compute might invoke another compute
   // during assign_chunk_ids()
 
-  if (which == COMPUTE || which == FIX || which == VARIABLE) computeflag = 1;
+  if (which == ArgInfo::COMPUTE || which == ArgInfo::FIX || which == ArgInfo::VARIABLE) computeflag = 1;
   else computeflag = 0;
 
   // other initializations
@@ -482,7 +465,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
   lockcount = 0;
   lockfix = nullptr;
 
-  if (which == MOLECULE) molcheck = 1;
+  if (which == ArgInfo::MOLECULE) molcheck = 1;
   else molcheck = 0;
 }
 
@@ -524,17 +507,17 @@ void ComputeChunkAtom::init()
 
   // set compute,fix,variable
 
-  if (which == COMPUTE) {
+  if (which == ArgInfo::COMPUTE) {
     int icompute = modify->find_compute(cfvid);
     if (icompute < 0)
       error->all(FLERR,"Compute ID for compute chunk/atom does not exist");
     cchunk = modify->compute[icompute];
-  } else if (which == FIX) {
+  } else if (which == ArgInfo::FIX) {
     int ifix = modify->find_fix(cfvid);
     if (ifix < 0)
       error->all(FLERR,"Fix ID for compute chunk/atom does not exist");
     fchunk = modify->fix[ifix];
-  } else if (which == VARIABLE) {
+  } else if (which == ArgInfo::VARIABLE) {
     int ivariable = input->variable->find(cfvid);
     if (ivariable < 0)
       error->all(FLERR,"Variable name for compute chunk/atom does not exist");
@@ -544,7 +527,7 @@ void ComputeChunkAtom::init()
   // for style MOLECULE, check that no mol IDs exceed MAXSMALLINT
   // don't worry about group or optional region
 
-  if (which == MOLECULE) {
+  if (which == ArgInfo::MOLECULE) {
     tagint *molecule = atom->molecule;
     int nlocal = atom->nlocal;
     tagint maxone = -1;
@@ -835,10 +818,11 @@ int ComputeChunkAtom::setup_chunks()
   // IDs are needed to scan for max ID and for compress()
 
   if (binflag) {
-    if (which == BIN1D || which == BIN2D || which == BIN3D)
+    if (which == ArgInfo::BIN1D || which == ArgInfo::BIN2D
+        || which == ArgInfo::BIN3D)
       nchunk = setup_xyz_bins();
-    else if (which == BINSPHERE) nchunk = setup_sphere_bins();
-    else if (which == BINCYLINDER) nchunk = setup_cylinder_bins();
+    else if (which == ArgInfo::BINSPHERE) nchunk = setup_sphere_bins();
+    else if (which == ArgInfo::BINCYLINDER) nchunk = setup_cylinder_bins();
     bin_volumes();
   } else {
     chunk_volume_scalar = domain->xprd * domain->yprd;
@@ -850,7 +834,7 @@ int ComputeChunkAtom::setup_chunks()
   // set nchunk for chunk styles other than binning
   // for styles other than TYPE, scan for max ID
 
-  if (which == TYPE) nchunk = atom->ntypes;
+  if (which == ArgInfo::TYPE) nchunk = atom->ntypes;
   else if (!binflag) {
 
     int nlocal = atom->nlocal;
@@ -937,30 +921,30 @@ void ComputeChunkAtom::assign_chunk_ids()
   // binning styles apply discard rule, others do not yet
 
   if (binflag) {
-    if (which == BIN1D) atom2bin1d();
-    else if (which == BIN2D) atom2bin2d();
-    else if (which == BIN3D) atom2bin3d();
-    else if (which == BINSPHERE) atom2binsphere();
-    else if (which == BINCYLINDER) atom2bincylinder();
+    if (which == ArgInfo::BIN1D) atom2bin1d();
+    else if (which == ArgInfo::BIN2D) atom2bin2d();
+    else if (which == ArgInfo::BIN3D) atom2bin3d();
+    else if (which == ArgInfo::BINSPHERE) atom2binsphere();
+    else if (which == ArgInfo::BINCYLINDER) atom2bincylinder();
 
-  } else if (which == TYPE) {
+  } else if (which == ArgInfo::TYPE) {
     int *type = atom->type;
     for (i = 0; i < nlocal; i++) {
       if (exclude[i]) continue;
       ichunk[i] = type[i];
     }
 
-  } else if (which == MOLECULE) {
+  } else if (which == ArgInfo::MOLECULE) {
     tagint *molecule = atom->molecule;
     for (i = 0; i < nlocal; i++) {
       if (exclude[i]) continue;
       ichunk[i] = static_cast<int> (molecule[i]);
     }
 
-  } else if (which == COMPUTE) {
-    if (!(cchunk->invoked_flag & INVOKED_PERATOM)) {
+  } else if (which == ArgInfo::COMPUTE) {
+    if (!(cchunk->invoked_flag & Compute::INVOKED_PERATOM)) {
       cchunk->compute_peratom();
-      cchunk->invoked_flag |= INVOKED_PERATOM;
+      cchunk->invoked_flag |= Compute::INVOKED_PERATOM;
     }
 
     if (argindex == 0) {
@@ -978,7 +962,7 @@ void ComputeChunkAtom::assign_chunk_ids()
       }
     }
 
-  } else if (which == FIX) {
+  } else if (which == ArgInfo::FIX) {
     if (update->ntimestep % fchunk->peratom_freq)
       error->all(FLERR,"Fix used in compute chunk/atom not "
                  "computed at compatible time");
@@ -998,7 +982,7 @@ void ComputeChunkAtom::assign_chunk_ids()
       }
     }
 
-  } else if (which == VARIABLE) {
+  } else if (which == ArgInfo::VARIABLE) {
     if (atom->nmax > maxvar) {
       maxvar = atom->nmax;
       memory->destroy(varatom);
@@ -1428,7 +1412,8 @@ int ComputeChunkAtom::setup_cylinder_bins()
 
 void ComputeChunkAtom::bin_volumes()
 {
-  if (which == BIN1D || which == BIN2D || which == BIN3D) {
+  if (which == ArgInfo::BIN1D || which == ArgInfo::BIN2D
+      || which == ArgInfo::BIN3D) {
     if (domain->dimension == 3)
       chunk_volume_scalar = domain->xprd * domain->yprd * domain->zprd;
     else chunk_volume_scalar = domain->xprd * domain->yprd;
@@ -1438,7 +1423,7 @@ void ComputeChunkAtom::bin_volumes()
     for (int m = 0; m < ndim; m++)
       chunk_volume_scalar *= delta[m]/prd[dim[m]];
 
-  } else if (which == BINSPHERE) {
+  } else if (which == ArgInfo::BINSPHERE) {
     memory->destroy(chunk_volume_vec);
     memory->create(chunk_volume_vec,nchunk,"chunk/atom:chunk_volume_vec");
     double rlo,rhi,vollo,volhi;
@@ -1451,7 +1436,7 @@ void ComputeChunkAtom::bin_volumes()
       chunk_volume_vec[i] = volhi - vollo;
     }
 
-  } else if (which == BINCYLINDER) {
+  } else if (which == ArgInfo::BINCYLINDER) {
     memory->destroy(chunk_volume_vec);
     memory->create(chunk_volume_vec,nchunk,"chunk/atom:chunk_volume_vec");
 
@@ -2006,8 +1991,8 @@ void ComputeChunkAtom::set_arrays(int i)
 double ComputeChunkAtom::memory_usage()
 {
   double bytes = 2*MAX(nmaxint,0) * sizeof(int);   // ichunk,exclude
-  bytes += nmax * sizeof(double);                  // chunk
-  bytes += ncoord*nchunk * sizeof(double);         // coord
-  if (compress) bytes += nchunk * sizeof(int);     // chunkID
+  bytes += (double)nmax * sizeof(double);                  // chunk
+  bytes += (double)ncoord*nchunk * sizeof(double);         // coord
+  if (compress) bytes += (double)nchunk * sizeof(int);     // chunkID
   return bytes;
 }
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 1e3f9575d7..257e5d0960 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -13,6 +13,7 @@
 
 #include "compute_chunk_spread_atom.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "compute.h"
 #include "compute_chunk_atom.h"
@@ -22,16 +23,8 @@
 #include "modify.h"
 #include "update.h"
 
-#include <cstring>
-
 using namespace LAMMPS_NS;
 
-enum{COMPUTE,FIX};
-
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-#define INVOKED_PERATOM 8
-
 /* ---------------------------------------------------------------------- */
 
 ComputeChunkSpreadAtom::
@@ -66,36 +59,20 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
   value2index = new int[nargnew];
   nvalues = 0;
 
-  iarg = 0;
-  while (iarg < nargnew) {
+  for (iarg = 0; iarg < nargnew; iarg++) {
     ids[nvalues] = nullptr;
 
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-        strncmp(arg[iarg],"f_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
+    ArgInfo argi(arg[iarg], ArgInfo::COMPUTE|ArgInfo::FIX);
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+    which[nvalues] = argi.get_type();
+    argindex[nvalues] = argi.get_index1();
+    ids[nvalues] = argi.copy_name();
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal compute chunk/spread/atom command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
+    if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE)
+        || (argi.get_dim() > 1))
+      error->all(FLERR,"Illegal compute chunk/spread/atom command");
 
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
-      nvalues++;
-      delete [] suffix;
-
-    } else error->all(FLERR,"Illegal compute chunk/spread/atom command");
-
-    iarg++;
+    nvalues++;
   }
 
   // if wildcard expansion occurred, free earg memory from expand_args()
@@ -110,7 +87,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
   // for fix, assume a global vector or array is per-chunk data
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute chunk/spread/atom "
@@ -133,7 +110,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
                      "is accessed out-of-range");
       }
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute chunk/spread/atom does not exist");
@@ -190,14 +167,14 @@ void ComputeChunkSpreadAtom::init()
   // set indices of all computes,fixes,variables
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute chunk/spread/atom "
                    "does not exist");
       value2index[m] = icompute;
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute chunk/spread/atom does not exist");
@@ -271,13 +248,13 @@ void ComputeChunkSpreadAtom::compute_peratom()
 
     // invoke compute if not previously invoked
 
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[n];
 
       if (argindex[m] == 0) {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         double *cvector = compute->vector;
         for (i = 0; i < nlocal; i++, ptr += nstride) {
@@ -289,9 +266,9 @@ void ComputeChunkSpreadAtom::compute_peratom()
         }
 
       } else {
-        if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
-          compute->invoked_flag |= INVOKED_ARRAY;
+          compute->invoked_flag |= Compute::INVOKED_ARRAY;
         }
         int icol = argindex[m]-1;
         double **carray = compute->array;
@@ -308,7 +285,7 @@ void ComputeChunkSpreadAtom::compute_peratom()
     // are assuming the fix global vector/array is per-chunk data
     // check if index exceeds fix output length/rows
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       Fix *fix = modify->fix[n];
       if (update->ntimestep % fix->global_freq)
         error->all(FLERR,"Fix used in compute chunk/spread/atom not "
@@ -345,6 +322,6 @@ void ComputeChunkSpreadAtom::compute_peratom()
 
 double ComputeChunkSpreadAtom::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 2056ff99a8..4de5a2321c 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -267,6 +267,6 @@ void ComputeClusterAtom::unpack_forward_comm(int n, int first, double *buf)
 
 double ComputeClusterAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index cfc649ec0b..8b857444e5 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -355,8 +355,8 @@ void ComputeCNAAtom::compute_peratom()
 
 double ComputeCNAAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(int);
-  bytes += nmax * MAXNEAR * sizeof(int);
-  bytes += nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(int);
+  bytes += (double)nmax * MAXNEAR * sizeof(int);
+  bytes += (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index 57685cf5a5..54b2354d26 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -239,6 +239,6 @@ void ComputeCOMChunk::allocate()
 double ComputeCOMChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp
index f87d49c439..272c677333 100644
--- a/src/compute_contact_atom.cpp
+++ b/src/compute_contact_atom.cpp
@@ -188,6 +188,6 @@ void ComputeContactAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeContactAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 21284549b6..51a3618d5a 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -32,7 +32,6 @@
 
 using namespace LAMMPS_NS;
 
-#define INVOKED_PERATOM 8
 
 /* ---------------------------------------------------------------------- */
 
@@ -54,9 +53,7 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
 
     int iarg = 5;
     if ((narg > 6) && (strcmp(arg[5],"group") == 0)) {
-      int len = strlen(arg[6])+1;
-      group2 = new char[len];
-      strcpy(group2,arg[6]);
+      group2 = utils::strdup(arg[6]);
       iarg += 2;
       jgroup = group->find(group2);
       if (jgroup == -1)
@@ -198,9 +195,9 @@ void ComputeCoordAtom::compute_peratom()
   }
 
   if (cstyle == ORIENT) {
-    if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) {
+    if (!(c_orientorder->invoked_flag & Compute::INVOKED_PERATOM)) {
       c_orientorder->compute_peratom();
-      c_orientorder->invoked_flag |= INVOKED_PERATOM;
+      c_orientorder->invoked_flag |= Compute::INVOKED_PERATOM;
     }
     nqlist = c_orientorder->nqlist;
     normv = c_orientorder->array_atom;
@@ -356,6 +353,6 @@ void ComputeCoordAtom::unpack_forward_comm(int n, int first, double *buf)
 
 double ComputeCoordAtom::memory_usage()
 {
-  double bytes = ncol*nmax * sizeof(double);
+  double bytes = (double)ncol*nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index d895bd33ec..d6fa722e26 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -353,6 +353,6 @@ void ComputeDihedralLocal::reallocate(int n)
 
 double ComputeDihedralLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index 2197c8d598..540e533727 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -293,7 +293,7 @@ void ComputeDipoleChunk::allocate()
 double ComputeDipoleChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*4 * sizeof(double);
+  bytes += (double)maxchunk * 2*3 * sizeof(double);
+  bytes += (double)maxchunk * 2*4 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index d0912df6d3..445caa15dc 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -247,7 +247,7 @@ void ComputeDisplaceAtom::refresh()
 
 double ComputeDisplaceAtom::memory_usage()
 {
-  double bytes = nmax*4 * sizeof(double);
-  bytes += nvmax * sizeof(double);
+  double bytes = (double)nmax*4 * sizeof(double);
+  bytes += (double)nvmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp
index ca15a5d917..cdedfd3509 100644
--- a/src/compute_erotate_sphere_atom.cpp
+++ b/src/compute_erotate_sphere_atom.cpp
@@ -105,6 +105,6 @@ void ComputeErotateSphereAtom::compute_peratom()
 
 double ComputeErotateSphereAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index c136c1aba8..b0ad8e5e60 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -285,7 +285,7 @@ void ComputeFragmentAtom::unpack_forward_comm(int n, int first, double *buf)
 
 double ComputeFragmentAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
-  bytes += 3*nmax * sizeof(int);
+  double bytes = (double)nmax * sizeof(double);
+  bytes += (double)3*nmax * sizeof(int);
   return bytes;
 }
diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp
index d9919b13b2..e49ee69b07 100644
--- a/src/compute_global_atom.cpp
+++ b/src/compute_global_atom.cpp
@@ -13,6 +13,7 @@
 
 #include "compute_global_atom.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "error.h"
 #include "fix.h"
@@ -22,16 +23,10 @@
 #include "update.h"
 #include "variable.h"
 
-#include <cstring>
-
 using namespace LAMMPS_NS;
 
-enum{COMPUTE,FIX,VARIABLE};
 enum{VECTOR,ARRAY};
 
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-#define INVOKED_PERATOM 8
 
 #define BIG 1.0e20
 
@@ -49,31 +44,15 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
   // process index arg
 
   int iarg = 3;
+  ArgInfo argi(arg[iarg]);
 
-  if (strncmp(arg[iarg],"c_",2) == 0 ||
-      strncmp(arg[iarg],"f_",2) == 0 ||
-      strncmp(arg[iarg],"v_",2) == 0) {
-    if (arg[iarg][0] == 'c') whichref = COMPUTE;
-    else if (arg[iarg][0] == 'f') whichref = FIX;
-    else if (arg[iarg][0] == 'v') whichref = VARIABLE;
+  whichref = argi.get_type();
+  indexref = argi.get_index1();
+  idref = argi.copy_name();
 
-    int n = strlen(arg[iarg]);
-    char *suffix = new char[n];
-    strcpy(suffix,&arg[iarg][2]);
-
-    char *ptr = strchr(suffix,'[');
-    if (ptr) {
-      if (suffix[strlen(suffix)-1] != ']')
-        error->all(FLERR,"Illegal compute global/atom command");
-      indexref = atoi(ptr+1);
-      *ptr = '\0';
-    } else indexref = 0;
-
-    n = strlen(suffix) + 1;
-    idref = new char[n];
-    strcpy(idref,suffix);
-    delete [] suffix;
-  } else error->all(FLERR,"Illegal compute global/atom command");
+  if ((whichref == ArgInfo::UNKNOWN) || (whichref == ArgInfo::NONE)
+      || (argi.get_dim() > 1))
+    error->all(FLERR,"Illegal compute global/atom command");
 
   iarg++;
 
@@ -94,37 +73,18 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
   value2index = new int[nargnew];
   nvalues = 0;
 
-  iarg = 0;
-  while (iarg < nargnew) {
-    ids[nvalues] = nullptr;
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-        strncmp(arg[iarg],"f_",2) == 0 ||
-        strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+  for (iarg = 0; iarg < nargnew; iarg++) {
+    ArgInfo argi(arg[iarg]);
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+    which[nvalues] = argi.get_type();
+    argindex[nvalues] = argi.get_index1();
+    ids[nvalues] = argi.copy_name();
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal compute global/atom command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
+    if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE)
+        || (argi.get_dim() > 1))
+      error->all(FLERR,"Illegal compute slice command");
 
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
-      nvalues++;
-      delete [] suffix;
-
-    } else error->all(FLERR,"Illegal compute global/atom command");
-
-    iarg++;
+    nvalues++;
   }
 
   // if wildcard expansion occurred, free earg memory from expand_args()
@@ -136,7 +96,7 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // setup and error check both index arg and values
 
-  if (whichref == COMPUTE) {
+  if (whichref == ArgInfo::COMPUTE) {
     int icompute = modify->find_compute(idref);
     if (icompute < 0)
       error->all(FLERR,"Compute ID for compute global/atom does not exist");
@@ -155,7 +115,7 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR,
                  "Compute global/atom compute array is accessed out-of-range");
 
-  } else if (whichref == FIX) {
+  } else if (whichref == ArgInfo::FIX) {
     int ifix = modify->find_fix(idref);
     if (ifix < 0)
       error->all(FLERR,"Fix ID for compute global/atom does not exist");
@@ -173,7 +133,7 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR,
                  "Compute global/atom fix array is accessed out-of-range");
 
-  } else if (whichref == VARIABLE) {
+  } else if (whichref == ArgInfo::VARIABLE) {
     int ivariable = input->variable->find(idref);
     if (ivariable < 0)
       error->all(FLERR,"Variable name for compute global/atom does not exist");
@@ -183,7 +143,7 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
   }
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute global/atom does not exist");
@@ -200,7 +160,7 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
                      "accessed out-of-range");
       }
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute global/atom does not exist");
@@ -217,7 +177,7 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
                      "accessed out-of-range");
       }
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute global/atom "
@@ -263,17 +223,17 @@ void ComputeGlobalAtom::init()
 {
   // set indices of all computes,fixes,variables
 
-  if (whichref == COMPUTE) {
+  if (whichref == ArgInfo::COMPUTE) {
     int icompute = modify->find_compute(idref);
     if (icompute < 0)
       error->all(FLERR,"Compute ID for compute global/atom does not exist");
     ref2index = icompute;
-  } else if (whichref == FIX) {
+  } else if (whichref == ArgInfo::FIX) {
     int ifix = modify->find_fix(idref);
     if (ifix < 0)
       error->all(FLERR,"Fix ID for compute global/atom does not exist");
     ref2index = ifix;
-  } else if (whichref == VARIABLE) {
+  } else if (whichref == ArgInfo::VARIABLE) {
     int ivariable = input->variable->find(idref);
     if (ivariable < 0)
       error->all(FLERR,"Variable name for compute global/atom does not exist");
@@ -281,19 +241,19 @@ void ComputeGlobalAtom::init()
   }
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute global/atom does not exist");
       value2index[m] = icompute;
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute global/atom does not exist");
       value2index[m] = ifix;
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[m]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute global/atom "
@@ -317,7 +277,7 @@ void ComputeGlobalAtom::compute_peratom()
     nmax = atom->nmax;
     memory->destroy(indices);
     memory->create(indices,nmax,"global/atom:indices");
-    if (whichref == VARIABLE) {
+    if (whichref == ArgInfo::VARIABLE) {
       memory->destroy(varatom);
       memory->create(varatom,nmax,"global/atom:varatom");
     }
@@ -337,12 +297,12 @@ void ComputeGlobalAtom::compute_peratom()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  if (whichref == COMPUTE) {
+  if (whichref == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[ref2index];
 
-    if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+    if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
       compute->compute_peratom();
-      compute->invoked_flag |= INVOKED_PERATOM;
+      compute->invoked_flag |= Compute::INVOKED_PERATOM;
     }
 
     if (indexref == 0) {
@@ -358,7 +318,7 @@ void ComputeGlobalAtom::compute_peratom()
           indices[i] = static_cast<int> (compute_array[i][im1]) - 1;
     }
 
-  } else if (whichref == FIX) {
+  } else if (whichref == ArgInfo::FIX) {
     if (update->ntimestep % modify->fix[ref2index]->peratom_freq)
       error->all(FLERR,"Fix used in compute global/atom not "
                  "computed at compatible time");
@@ -377,7 +337,7 @@ void ComputeGlobalAtom::compute_peratom()
           indices[i] = static_cast<int> (fix_array[i][im1]) - 1;
     }
 
-  } else if (whichref == VARIABLE) {
+  } else if (whichref == ArgInfo::VARIABLE) {
     input->variable->compute_atom(ref2index,igroup,varatom,1,0);
     for (i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
@@ -394,18 +354,18 @@ void ComputeGlobalAtom::compute_peratom()
       int vmax;
       double *source;
 
-      if (which[m] == COMPUTE) {
+      if (which[m] == ArgInfo::COMPUTE) {
         Compute *compute = modify->compute[value2index[m]];
 
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
 
         source = compute->vector;
         vmax = compute->size_vector;
 
-      } else if (which[m] == FIX) {
+      } else if (which[m] == ArgInfo::FIX) {
         if (update->ntimestep % modify->fix[value2index[m]]->peratom_freq)
           error->all(FLERR,"Fix used in compute global/atom not "
                      "computed at compatible time");
@@ -423,7 +383,7 @@ void ComputeGlobalAtom::compute_peratom()
 
         source = vecglobal;
 
-      } else if (which[m] == VARIABLE) {
+      } else if (which[m] == ArgInfo::VARIABLE) {
         vmax = input->variable->compute_vector(value2index[m],&source);
       }
 
@@ -452,12 +412,12 @@ void ComputeGlobalAtom::compute_peratom()
       double *source;
       int col = argindex[m] - 1;
 
-      if (which[m] == COMPUTE) {
+      if (which[m] == ArgInfo::COMPUTE) {
         Compute *compute = modify->compute[value2index[m]];
 
-        if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
-          compute->invoked_flag |= INVOKED_ARRAY;
+          compute->invoked_flag |= Compute::INVOKED_ARRAY;
         }
 
         double **compute_array = compute->array;
@@ -474,7 +434,7 @@ void ComputeGlobalAtom::compute_peratom()
 
         source = vecglobal;
 
-      } else if (which[m] == FIX) {
+      } else if (which[m] == ArgInfo::FIX) {
         if (update->ntimestep % modify->fix[value2index[m]]->peratom_freq)
           error->all(FLERR,"Fix used in compute global/atom not "
                      "computed at compatible time");
@@ -492,7 +452,7 @@ void ComputeGlobalAtom::compute_peratom()
 
         source = vecglobal;
 
-      } else if (which[m] == VARIABLE) {
+      } else if (which[m] == ArgInfo::VARIABLE) {
         vmax = input->variable->compute_vector(value2index[m],&source);
       }
 
@@ -523,9 +483,9 @@ void ComputeGlobalAtom::compute_peratom()
 
 double ComputeGlobalAtom::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
-  bytes += nmax * sizeof(int);                    // indices
-  if (varatom) bytes += nmax * sizeof(double);    // varatom
-  bytes += maxvector * sizeof(double);            // vecglobal
+  double bytes = (double)nmax*nvalues * sizeof(double);
+  bytes += (double)nmax * sizeof(int);                    // indices
+  if (varatom) bytes += (double)nmax * sizeof(double);    // varatom
+  bytes += (double)maxvector * sizeof(double);            // vecglobal
   return bytes;
 }
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index 94aac64623..d2af181eaf 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -357,8 +357,8 @@ void ComputeGyrationChunk::allocate()
 double ComputeGyrationChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  if (tensor) bytes += (bigint) maxchunk * 2*6 * sizeof(double);
-  else bytes += (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
+  if (tensor) bytes += (double) maxchunk * 2*6 * sizeof(double);
+  else bytes += (double) maxchunk * 2 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp
index 404cb988e7..91019aef28 100644
--- a/src/compute_heat_flux.cpp
+++ b/src/compute_heat_flux.cpp
@@ -27,7 +27,6 @@
 
 using namespace LAMMPS_NS;
 
-#define INVOKED_PERATOM 8
 
 /* ---------------------------------------------------------------------- */
 
@@ -108,17 +107,17 @@ void ComputeHeatFlux::compute_vector()
 
   // invoke 3 computes if they haven't been already
 
-  if (!(c_ke->invoked_flag & INVOKED_PERATOM)) {
+  if (!(c_ke->invoked_flag & Compute::INVOKED_PERATOM)) {
     c_ke->compute_peratom();
-    c_ke->invoked_flag |= INVOKED_PERATOM;
+    c_ke->invoked_flag |= Compute::INVOKED_PERATOM;
   }
-  if (!(c_pe->invoked_flag & INVOKED_PERATOM)) {
+  if (!(c_pe->invoked_flag & Compute::INVOKED_PERATOM)) {
     c_pe->compute_peratom();
-    c_pe->invoked_flag |= INVOKED_PERATOM;
+    c_pe->invoked_flag |= Compute::INVOKED_PERATOM;
   }
-  if (!(c_stress->invoked_flag & INVOKED_PERATOM)) {
+  if (!(c_stress->invoked_flag & Compute::INVOKED_PERATOM)) {
     c_stress->compute_peratom();
-    c_stress->invoked_flag |= INVOKED_PERATOM;
+    c_stress->invoked_flag |= Compute::INVOKED_PERATOM;
   }
 
   // heat flux vector = jc[3] + jv[3]
diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp
index aae935815c..827d8d3692 100644
--- a/src/compute_hexorder_atom.cpp
+++ b/src/compute_hexorder_atom.cpp
@@ -338,9 +338,9 @@ void ComputeHexOrderAtom::select2(int k, int n, double *arr, int *iarr)
 
 double ComputeHexOrderAtom::memory_usage()
 {
-  double bytes = ncol*nmax * sizeof(double);
-  bytes += maxneigh * sizeof(double);
-  bytes += maxneigh * sizeof(int);
+  double bytes = (double)ncol*nmax * sizeof(double);
+  bytes += (double)maxneigh * sizeof(double);
+  bytes += (double)maxneigh * sizeof(int);
 
   return bytes;
 }
diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp
index fd1b2dcfab..5d78e585e8 100644
--- a/src/compute_improper_local.cpp
+++ b/src/compute_improper_local.cpp
@@ -251,6 +251,6 @@ void ComputeImproperLocal::reallocate(int n)
 
 double ComputeImproperLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index 8c0655f916..d2c6d345ce 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -253,7 +253,7 @@ void ComputeInertiaChunk::allocate()
 double ComputeInertiaChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*6 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*6 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp
index c010041545..17dbd82ee1 100644
--- a/src/compute_ke_atom.cpp
+++ b/src/compute_ke_atom.cpp
@@ -103,6 +103,6 @@ void ComputeKEAtom::compute_peratom()
 
 double ComputeKEAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index e0bb54c68f..9dc3281b78 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -296,7 +296,7 @@ void ComputeMSDChunk::allocate()
 double ComputeMSDChunk::memory_usage()
 {
   double bytes = (bigint) nchunk * 2 * sizeof(double);
-  bytes += (bigint) nchunk * 2*3 * sizeof(double);
-  bytes += (bigint) nchunk * 4 * sizeof(double);
+  bytes += (double) nchunk * 2*3 * sizeof(double);
+  bytes += (double) nchunk * 4 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index 3619040737..b721f0efb5 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -382,9 +382,9 @@ void ComputeOmegaChunk::allocate()
 double ComputeOmegaChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*6 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  bytes += (bigint) maxchunk * 3 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*6 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 3 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index db72fa3935..8a836a97b8 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -258,7 +258,7 @@ void ComputeOrientOrderAtom::compute_peratom()
 
   double **x = atom->x;
   int *mask = atom->mask;
-  memset(&qnarray[0][0],0,nmax*ncol*sizeof(double));
+  memset(&qnarray[0][0],0,sizeof(double)*nmax*ncol);
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
@@ -331,9 +331,9 @@ void ComputeOrientOrderAtom::compute_peratom()
 
 double ComputeOrientOrderAtom::memory_usage()
 {
-  double bytes = ncol*nmax * sizeof(double);
-  bytes += (qmax*(2*qmax+1)+maxneigh*4) * sizeof(double);
-  bytes += (nqlist+maxneigh) * sizeof(int);
+  double bytes = (double)ncol*nmax * sizeof(double);
+  bytes += (double)(qmax*(2*qmax+1)+maxneigh*4) * sizeof(double);
+  bytes += (double)(nqlist+maxneigh) * sizeof(int);
   return bytes;
 }
 
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 6ca6177b90..6bc1d7b6cb 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -322,6 +322,6 @@ void ComputePairLocal::reallocate(int n)
 
 double ComputePairLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp
index f10f1eb344..b7078675e5 100644
--- a/src/compute_pe.cpp
+++ b/src/compute_pe.cpp
@@ -99,7 +99,8 @@ double ComputePE::compute_scalar()
     scalar += force->pair->etail / volume;
   }
 
-  if (fixflag && modify->n_thermo_energy) scalar += modify->thermo_energy();
+  if (fixflag && modify->n_energy_global)
+    scalar += modify->energy_global();
 
   return scalar;
 }
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index 52e132a626..48172f19b5 100644
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -152,8 +152,8 @@ void ComputePEAtom::compute_peratom()
   // add in per-atom contributions from relevant fixes
   // always only for owned atoms, not ghost
 
-  if (fixflag && modify->n_thermo_energy_atom)
-    modify->thermo_energy_atom(nlocal,energy);
+  if (fixflag && modify->n_energy_atom)
+    modify->energy_atom(nlocal,energy);
 
   // communicate ghost energy between neighbor procs
 
@@ -200,6 +200,6 @@ void ComputePEAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputePEAtom::memory_usage()
 {
-  double bytes = nmax * sizeof(double);
+  double bytes = (double)nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 7acf92ea2e..82ddbbb5c5 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -217,7 +217,7 @@ void ComputePressure::init()
       vptr[nvirial++] = force->improper->virial;
     if (fixflag)
       for (int i = 0; i < modify->nfix; i++)
-        if (modify->fix[i]->thermo_virial)
+        if (modify->fix[i]->virial_global_flag && modify->fix[i]->thermo_virial)
           vptr[nvirial++] = modify->fix[i]->virial;
   }
 
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 8d0ec4aa04..235ccbe1eb 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -40,7 +40,7 @@ class ComputePressure : public Compute {
   double *kspace_virial;
   Compute *temperature;
   char *id_temp;
-  double virial[6];
+  double virial[6];                // ordering: xx,yy,zz,xy,xz,yz
   int pairhybridflag;
   class Pair *pairhybrid;
   int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index ef8888daf7..cb45753e8e 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -12,20 +12,22 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_property_atom.h"
-#include <cmath>
-#include <cstring>
-#include "math_extra.h"
+
 #include "atom.h"
 #include "atom_vec.h"
+#include "atom_vec_body.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
-#include "atom_vec_body.h"
-#include "update.h"
-#include "domain.h"
 #include "comm.h"
-#include "memory.h"
+#include "domain.h"
 #include "error.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -361,14 +363,14 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
                    "atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
 
-    } else if (strstr(arg[iarg],"i_") == arg[iarg]) {
+    } else if (utils::strmatch(arg[iarg],"^i_")) {
       int flag;
       index[i] = atom->find_custom(&arg[iarg][2],flag);
       if (index[i] < 0 || flag != 0)
         error->all(FLERR,"Compute property/atom integer "
                    "vector does not exist");
       pack_choice[i] = &ComputePropertyAtom::pack_iname;
-    } else if (strstr(arg[iarg],"d_") == arg[iarg]) {
+    } else if (utils::strmatch(arg[iarg],"^d_")) {
       int flag;
       index[i] = atom->find_custom(&arg[iarg][2],flag);
       if (index[i] < 0 || flag != 1)
@@ -453,7 +455,7 @@ void ComputePropertyAtom::compute_peratom()
 
 double ComputePropertyAtom::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
+  double bytes = (double)nmax*nvalues * sizeof(double);
   return bytes;
 }
 
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 7fe4e3a611..d1588b61a3 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -256,7 +256,7 @@ void ComputePropertyChunk::allocate()
 double ComputePropertyChunk::memory_usage()
 {
   double bytes = (bigint) nchunk * nvalues * sizeof(double);
-  if (countflag) bytes += (bigint) nchunk * 2 * sizeof(int);
+  if (countflag) bytes += (double) nchunk * 2 * sizeof(int);
   return bytes;
 }
 
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index ccc60a510d..b7b1d711c3 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -650,8 +650,8 @@ void ComputePropertyLocal::reallocate(int n)
 
 double ComputePropertyLocal::memory_usage()
 {
-  double bytes = nmax*nvalues * sizeof(double);
-  bytes += nmax*2 * sizeof(int);
+  double bytes = (double)nmax*nvalues * sizeof(double);
+  bytes += (double)nmax*2 * sizeof(int);
   return bytes;
 }
 
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index 45c0570239..bc9aeefe7b 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -13,31 +13,20 @@
 
 #include "compute_reduce.h"
 
-#include <cstring>
-
+#include "arg_info.h"
 #include "atom.h"
-#include "update.h"
 #include "domain.h"
-#include "modify.h"
+#include "error.h"
 #include "fix.h"
 #include "group.h"
 #include "input.h"
-#include "variable.h"
 #include "memory.h"
-#include "error.h"
-
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
 
 using namespace LAMMPS_NS;
 
-enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ};             // also in ComputeReduceRegion
-enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
-enum{PERATOM,LOCAL};
-
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-#define INVOKED_PERATOM 8
-#define INVOKED_LOCAL 16
-
 #define BIG 1.0e20
 
 /* ---------------------------------------------------------------------- */
@@ -92,7 +81,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
   ids = new char*[nargnew];
   value2index = new int[nargnew];
   for (int i=0; i < nargnew; ++i) {
-    which[i] = argindex[i] = flavor[i] = value2index[i] = UNKNOWN;
+    which[i] = argindex[i] = flavor[i] = value2index[i] = ArgInfo::UNKNOWN;
     ids[i] = nullptr;
   }
   nvalues = 0;
@@ -102,61 +91,49 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
     ids[nvalues] = nullptr;
 
     if (strcmp(arg[iarg],"x") == 0) {
-      which[nvalues] = X;
+      which[nvalues] = ArgInfo::X;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      which[nvalues] = X;
+      which[nvalues] = ArgInfo::X;
       argindex[nvalues++] = 1;
     } else if (strcmp(arg[iarg],"z") == 0) {
-      which[nvalues] = X;
+      which[nvalues] = ArgInfo::X;
       argindex[nvalues++] = 2;
 
     } else if (strcmp(arg[iarg],"vx") == 0) {
-      which[nvalues] = V;
+      which[nvalues] = ArgInfo::V;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"vy") == 0) {
-      which[nvalues] = V;
+      which[nvalues] = ArgInfo::V;
       argindex[nvalues++] = 1;
     } else if (strcmp(arg[iarg],"vz") == 0) {
-      which[nvalues] = V;
+      which[nvalues] = ArgInfo::V;
       argindex[nvalues++] = 2;
 
     } else if (strcmp(arg[iarg],"fx") == 0) {
-      which[nvalues] = F;
+      which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"fy") == 0) {
-      which[nvalues] = F;
+      which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 1;
     } else if (strcmp(arg[iarg],"fz") == 0) {
-      which[nvalues] = F;
+      which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 2;
 
-    } else if (strncmp(arg[iarg],"c_",2) == 0 ||
-               strncmp(arg[iarg],"f_",2) == 0 ||
-               strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+    } else {
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+      ArgInfo argi(arg[iarg]);
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal compute reduce command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
+      which[nvalues] = argi.get_type();
+      argindex[nvalues] = argi.get_index1();
+      ids[nvalues] = argi.copy_name();
 
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
+      if ((which[nvalues] == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
+        error->all(FLERR,"Illegal compute reduce command");
+
+      if (which[nvalues] == ArgInfo::NONE) break;
       nvalues++;
-      delete [] suffix;
-
-    } else break;
+    }
 
     iarg++;
   }
@@ -171,8 +148,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+3 > narg) error->all(FLERR,"Illegal compute reduce command");
       if (mode != MINN && mode != MAXX)
         error->all(FLERR,"Compute reduce replace requires min or max mode");
-      int col1 = atoi(arg[iarg+1]) - 1;
-      int col2 = atoi(arg[iarg+2]) - 1;
+      int col1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1;
+      int col2 = utils::inumeric(FLERR,arg[iarg+2],false,lmp) - 1;
       if (col1 < 0 || col1 >= nvalues || col2 < 0 || col2 >= nvalues)
         error->all(FLERR,"Illegal compute reduce command");
       if (col1 == col2) error->all(FLERR,"Illegal compute reduce command");
@@ -203,10 +180,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
   // setup and error check
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == X || which[i] == V || which[i] == F)
+    if (which[i] == ArgInfo::X || which[i] == ArgInfo::V || which[i] == ArgInfo::F)
       flavor[i] = PERATOM;
 
-    else if (which[i] == COMPUTE) {
+    else if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute reduce does not exist");
@@ -239,7 +216,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
       } else error->all(FLERR,
                         "Compute reduce compute calculates global values");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute reduce does not exist");
@@ -269,7 +246,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
           error->all(FLERR,"Compute reduce fix array is accessed out-of-range");
       } else error->all(FLERR,"Compute reduce fix calculates global values");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute reduce does not exist");
@@ -330,25 +307,25 @@ void ComputeReduce::init()
   // set indices of all computes,fixes,variables
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute reduce does not exist");
       value2index[m] = icompute;
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute reduce does not exist");
       value2index[m] = ifix;
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[m]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute reduce does not exist");
       value2index[m] = ivariable;
 
-    } else value2index[m] = UNKNOWN;
+    } else value2index[m] = ArgInfo::UNKNOWN;
   }
 
   // set index and check validity of region
@@ -475,7 +452,7 @@ double ComputeReduce::compute_one(int m, int flag)
   // initialization in case it has not yet been run, e.g. when
   // the compute was invoked right after it has been created
 
-  if (vidx == UNKNOWN) {
+  if (vidx == ArgInfo::UNKNOWN) {
     init();
     vidx = value2index[m];
   }
@@ -488,19 +465,19 @@ double ComputeReduce::compute_one(int m, int flag)
   if (mode == MINN) one = BIG;
   if (mode == MAXX) one = -BIG;
 
-  if (which[m] == X) {
+  if (which[m] == ArgInfo::X) {
     double **x = atom->x;
     if (flag < 0) {
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) combine(one,x[i][aidx],i);
     } else one = x[flag][aidx];
-  } else if (which[m] == V) {
+  } else if (which[m] == ArgInfo::V) {
     double **v = atom->v;
     if (flag < 0) {
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) combine(one,v[i][aidx],i);
     } else one = v[flag][aidx];
-  } else if (which[m] == F) {
+  } else if (which[m] == ArgInfo::F) {
     double **f = atom->f;
     if (flag < 0) {
       for (i = 0; i < nlocal; i++)
@@ -509,13 +486,13 @@ double ComputeReduce::compute_one(int m, int flag)
 
   // invoke compute if not previously invoked
 
-  } else if (which[m] == COMPUTE) {
+  } else if (which[m] == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[vidx];
 
     if (flavor[m] == PERATOM) {
-      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute->compute_peratom();
-        compute->invoked_flag |= INVOKED_PERATOM;
+        compute->invoked_flag |= Compute::INVOKED_PERATOM;
       }
 
       if (aidx == 0) {
@@ -536,9 +513,9 @@ double ComputeReduce::compute_one(int m, int flag)
       }
 
     } else if (flavor[m] == LOCAL) {
-      if (!(compute->invoked_flag & INVOKED_LOCAL)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
         compute->compute_local();
-        compute->invoked_flag |= INVOKED_LOCAL;
+        compute->invoked_flag |= Compute::INVOKED_LOCAL;
       }
 
       if (aidx == 0) {
@@ -561,7 +538,7 @@ double ComputeReduce::compute_one(int m, int flag)
 
   // access fix fields, check if fix frequency is a match
 
-  } else if (which[m] == FIX) {
+  } else if (which[m] == ArgInfo::FIX) {
     if (update->ntimestep % modify->fix[vidx]->peratom_freq)
       error->all(FLERR,"Fix used in compute reduce not "
                  "computed at compatible time");
@@ -605,7 +582,7 @@ double ComputeReduce::compute_one(int m, int flag)
 
   // evaluate atom-style variable
 
-  } else if (which[m] == VARIABLE) {
+  } else if (which[m] == ArgInfo::VARIABLE) {
     if (atom->nmax > maxatom) {
       maxatom = atom->nmax;
       memory->destroy(varatom);
@@ -628,9 +605,9 @@ bigint ComputeReduce::count(int m)
 {
   int vidx = value2index[m];
 
-  if (which[m] == X || which[m] == V || which[m] == F)
+  if (which[m] == ArgInfo::X || which[m] == ArgInfo::V || which[m] == ArgInfo::F)
     return group->count(igroup);
-  else if (which[m] == COMPUTE) {
+  else if (which[m] == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[vidx];
     if (flavor[m] == PERATOM) {
       return group->count(igroup);
@@ -640,7 +617,7 @@ bigint ComputeReduce::count(int m)
       MPI_Allreduce(&ncount,&ncountall,1,MPI_LMP_BIGINT,MPI_SUM,world);
       return ncountall;
     }
-  } else if (which[m] == FIX) {
+  } else if (which[m] == ArgInfo::FIX) {
     Fix *fix = modify->fix[vidx];
     if (flavor[m] == PERATOM) {
       return group->count(igroup);
@@ -650,7 +627,7 @@ bigint ComputeReduce::count(int m)
       MPI_Allreduce(&ncount,&ncountall,1,MPI_LMP_BIGINT,MPI_SUM,world);
       return ncountall;
     }
-  } else if (which[m] == VARIABLE)
+  } else if (which[m] == ArgInfo::VARIABLE)
     return group->count(igroup);
 
   bigint dummy = 0;
@@ -685,6 +662,6 @@ void ComputeReduce::combine(double &one, double two, int i)
 
 double ComputeReduce::memory_usage()
 {
-  double bytes = maxatom * sizeof(double);
+  double bytes = (double)maxatom * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_reduce.h b/src/compute_reduce.h
index 00c1a9a6b9..53568ac942 100644
--- a/src/compute_reduce.h
+++ b/src/compute_reduce.h
@@ -26,6 +26,9 @@ namespace LAMMPS_NS {
 
 class ComputeReduce : public Compute {
  public:
+  enum {SUM,SUMSQ,MINN,MAXX,AVE,AVESQ};
+  enum {PERATOM,LOCAL};
+
   ComputeReduce(class LAMMPS *, int, char **);
   virtual ~ComputeReduce();
   void init();
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 50e9c767c5..a09d37b9d8 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -13,26 +13,24 @@
 
 #include "compute_reduce_chunk.h"
 
-#include <cstring>
-
+#include "arg_info.h"
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "fix.h"
 #include "compute.h"
 #include "compute_chunk_atom.h"
-#include "input.h"
-#include "variable.h"
-#include "memory.h"
 #include "error.h"
+#include "fix.h"
+#include "input.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
 enum{SUM,MINN,MAXX};
-enum{UNKNOWN=-1,COMPUTE,FIX,VARIABLE};
 
-#define INVOKED_PERATOM 8
 
 #define BIG 1.0e20
 
@@ -77,43 +75,23 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
   ids = new char*[nargnew];
   value2index = new int[nargnew];
   for (int i=0; i < nargnew; ++i) {
-    which[i] = argindex[i] = value2index[i] = UNKNOWN;
+    which[i] = argindex[i] = value2index[i] = ArgInfo::UNKNOWN;
     ids[i] = nullptr;
   }
   nvalues = 0;
 
-  iarg = 0;
-  while (iarg < nargnew) {
-    ids[nvalues] = nullptr;
+  for (iarg = 0; iarg < nargnew; iarg++) {
+    ArgInfo argi(arg[iarg]);
 
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-               strncmp(arg[iarg],"f_",2) == 0 ||
-               strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+    which[nvalues] = argi.get_type();
+    argindex[nvalues] = argi.get_index1();
+    ids[nvalues] = argi.copy_name();
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+    if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE)
+        || (argi.get_dim() > 1))
+      error->all(FLERR,"Illegal compute reduce/chunk command");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal compute reduce/chunk command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
-
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
-      nvalues++;
-      delete [] suffix;
-
-    } else error->all(FLERR,"Illegal compute reduce/chunk command");
-
-    iarg++;
+    nvalues++;
   }
 
   // if wildcard expansion occurred, free earg memory from expand_args()
@@ -126,7 +104,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
   // error check
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute reduce/chunk does not exist");
@@ -145,7 +123,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Compute reduce/chunk compute array is accessed out-of-range");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute reduce/chunk does not exist");
@@ -163,7 +141,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Compute reduce/chunk fix array is "
                    "accessed out-of-range");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute reduce/chunk does not exist");
@@ -229,19 +207,19 @@ void ComputeReduceChunk::init()
   // set indices of all computes,fixes,variables
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute reduce/chunk does not exist");
       value2index[m] = icompute;
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute reduce/chunk does not exist");
       value2index[m] = ifix;
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[m]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute reduce/chunk does not exist");
@@ -366,17 +344,17 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
   // initialization in case it has not yet been run, e.g. when
   // the compute was invoked right after it has been created
 
-  if (vidx == UNKNOWN) {
+  if (vidx == ArgInfo::UNKNOWN) {
     init();
     vidx = value2index[m];
   }
 
-  if (which[m] == COMPUTE) {
+  if (which[m] == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[vidx];
 
-    if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+    if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
       compute->compute_peratom();
-      compute->invoked_flag |= INVOKED_PERATOM;
+      compute->invoked_flag |= Compute::INVOKED_PERATOM;
     }
 
     if (argindex[m] == 0) {
@@ -400,7 +378,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
 
   // access fix fields, check if fix frequency is a match
 
-  } else if (which[m] == FIX) {
+  } else if (which[m] == ArgInfo::FIX) {
     Fix *fix = modify->fix[vidx];
     if (update->ntimestep % fix->peratom_freq)
       error->all(FLERR,"Fix used in compute reduce/chunk not "
@@ -427,7 +405,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
 
   // evaluate atom-style variable
 
-  } else if (which[m] == VARIABLE) {
+  } else if (which[m] == ArgInfo::VARIABLE) {
     if (atom->nmax > maxatom) {
       memory->destroy(varatom);
       maxatom = atom->nmax;
@@ -521,7 +499,7 @@ void ComputeReduceChunk::unlock(Fix *fixptr)
 double ComputeReduceChunk::memory_usage()
 {
   double bytes = (bigint) maxatom * sizeof(double);
-  if (nvalues == 1) bytes += (bigint) maxchunk * 2 * sizeof(double);
-  else bytes += (bigint) maxchunk * nvalues * 2 * sizeof(double);
+  if (nvalues == 1) bytes += (double) maxchunk * 2 * sizeof(double);
+  else bytes += (double) maxchunk * nvalues * 2 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index 9dabc5c5d8..626a681bbd 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -13,29 +13,21 @@
 
 #include "compute_reduce_region.h"
 
+#include "arg_info.h"
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
 #include "domain.h"
-#include "group.h"
-#include "region.h"
-#include "fix.h"
-#include "input.h"
-#include "variable.h"
-#include "memory.h"
 #include "error.h"
+#include "fix.h"
+#include "group.h"
+#include "input.h"
+#include "memory.h"
+#include "modify.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
 
 using namespace LAMMPS_NS;
 
-enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ};             // also in ComputeReduce
-enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
-enum{PERATOM,LOCAL};
-
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-#define INVOKED_PERATOM 8
-#define INVOKED_LOCAL 16
-
 #define BIG 1.0e20
 
 /* ---------------------------------------------------------------------- */
@@ -72,7 +64,7 @@ double ComputeReduceRegion::compute_one(int m, int flag)
 
   // initialization in case it has not yet been run,
   // e.g. when invoked
-  if (n == UNKNOWN) {
+  if (n == ArgInfo::UNKNOWN) {
     init();
     n = value2index[m];
   }
@@ -83,20 +75,20 @@ double ComputeReduceRegion::compute_one(int m, int flag)
   if (mode == MINN) one = BIG;
   if (mode == MAXX) one = -BIG;
 
-  if (which[m] == X) {
+  if (which[m] == ArgInfo::X) {
     if (flag < 0) {
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
           combine(one,x[i][j],i);
     } else one = x[flag][j];
-  } else if (which[m] == V) {
+  } else if (which[m] == ArgInfo::V) {
     double **v = atom->v;
     if (flag < 0) {
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
           combine(one,v[i][j],i);
     } else one = v[flag][j];
-  } else if (which[m] == F) {
+  } else if (which[m] == ArgInfo::F) {
     double **f = atom->f;
     if (flag < 0) {
       for (i = 0; i < nlocal; i++)
@@ -106,13 +98,13 @@ double ComputeReduceRegion::compute_one(int m, int flag)
 
   // invoke compute if not previously invoked
 
-  } else if (which[m] == COMPUTE) {
+  } else if (which[m] == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[n];
 
     if (flavor[m] == PERATOM) {
-      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute->compute_peratom();
-        compute->invoked_flag |= INVOKED_PERATOM;
+        compute->invoked_flag |= Compute::INVOKED_PERATOM;
       }
 
       if (j == 0) {
@@ -135,9 +127,9 @@ double ComputeReduceRegion::compute_one(int m, int flag)
       }
 
     } else if (flavor[m] == LOCAL) {
-      if (!(compute->invoked_flag & INVOKED_LOCAL)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
         compute->compute_local();
-        compute->invoked_flag |= INVOKED_LOCAL;
+        compute->invoked_flag |= Compute::INVOKED_LOCAL;
       }
 
       if (j == 0) {
@@ -160,7 +152,7 @@ double ComputeReduceRegion::compute_one(int m, int flag)
 
   // check if fix frequency is a match
 
-  } else if (which[m] == FIX) {
+  } else if (which[m] == ArgInfo::FIX) {
     if (update->ntimestep % modify->fix[n]->peratom_freq)
       error->all(FLERR,"Fix used in compute reduce not computed at "
                  "compatible time");
@@ -206,7 +198,7 @@ double ComputeReduceRegion::compute_one(int m, int flag)
 
   // evaluate atom-style variable
 
-  } else if (which[m] == VARIABLE) {
+  } else if (which[m] == ArgInfo::VARIABLE) {
     if (atom->nmax > maxatom) {
       maxatom = atom->nmax;
       memory->destroy(varatom);
@@ -230,9 +222,9 @@ bigint ComputeReduceRegion::count(int m)
 {
   int n = value2index[m];
 
-  if (which[m] == X || which[m] == V || which[m] == F)
+  if (which[m] == ArgInfo::X || which[m] == ArgInfo::V || which[m] == ArgInfo::F)
     return group->count(igroup,iregion);
-  else if (which[m] == COMPUTE) {
+  else if (which[m] == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[n];
     if (flavor[m] == PERATOM) {
       return group->count(igroup,iregion);
@@ -242,7 +234,7 @@ bigint ComputeReduceRegion::count(int m)
       MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
       return ncountall;
     }
-  } else if (which[m] == FIX) {
+  } else if (which[m] == ArgInfo::FIX) {
     Fix *fix = modify->fix[n];
     if (flavor[m] == PERATOM) {
       return group->count(igroup,iregion);
@@ -252,7 +244,7 @@ bigint ComputeReduceRegion::count(int m)
       MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
       return ncountall;
     }
-  } else if (which[m] == VARIABLE)
+  } else if (which[m] == ArgInfo::VARIABLE)
     return group->count(igroup,iregion);
 
   bigint dummy = 0;
diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp
index 4de3ad5a9b..313dc3266a 100644
--- a/src/compute_slice.cpp
+++ b/src/compute_slice.cpp
@@ -13,6 +13,7 @@
 
 #include "compute_slice.h"
 
+#include "arg_info.h"
 #include "error.h"
 #include "fix.h"
 #include "input.h"
@@ -21,15 +22,8 @@
 #include "update.h"
 #include "variable.h"
 
-#include <cstring>
-
 using namespace LAMMPS_NS;
 
-enum{COMPUTE,FIX,VARIABLE};
-
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-
 /* ---------------------------------------------------------------------- */
 
 ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
@@ -56,38 +50,23 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
   nvalues = 0;
 
   for (int iarg = 6; iarg < narg; iarg++) {
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-        strncmp(arg[iarg],"f_",2) == 0 ||
-        strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+    ArgInfo argi(arg[iarg]);
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+    which[nvalues] = argi.get_type();
+    argindex[nvalues] = argi.get_index1();
+    ids[nvalues] = argi.copy_name();
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal compute slice command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
+    if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE)
+        || (argi.get_dim() > 1))
+      error->all(FLERR,"Illegal compute slice command");
 
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
-      nvalues++;
-      delete [] suffix;
-
-    } else error->all(FLERR,"Illegal compute slice command");
+    nvalues++;
   }
 
   // setup and error check
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute slice does not exist");
@@ -111,7 +90,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
       } else error->all(FLERR,"Compute slice compute does not calculate "
                         "global vector or array");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute slice does not exist");
@@ -132,7 +111,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
       } else error->all(FLERR,"Compute slice fix does not calculate "
                         "global vector or array");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute slice does not exist");
@@ -152,7 +131,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
     size_vector = (nstop-nstart) / nskip;
     memory->create(vector,size_vector,"slice:vector");
 
-    if (which[0] == COMPUTE) {
+    if (which[0] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[0]);
       if (argindex[0] == 0) {
         extvector = modify->compute[icompute]->extvector;
@@ -163,7 +142,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
             extlist[j++] = modify->compute[icompute]->extlist[i-1];
         }
       } else extvector = modify->compute[icompute]->extarray;
-    } else if (which[0] == FIX) {
+    } else if (which[0] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[0]);
       if (argindex[0] == 0) {
         extvector = modify->fix[ifix]->extvector;
@@ -174,7 +153,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
             extlist[j++] = modify->fix[ifix]->extlist[i-1];
         }
       } else extvector = modify->fix[ifix]->extarray;
-    } else if (which[0] == VARIABLE) {
+    } else if (which[0] == ArgInfo::VARIABLE) {
       extvector = 0;
     }
 
@@ -186,7 +165,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
 
     extarray = 0;
     for (int i = 0; i < nvalues; i++) {
-      if (which[i] == COMPUTE) {
+      if (which[i] == ArgInfo::COMPUTE) {
         int icompute = modify->find_compute(ids[i]);
         if (argindex[i] == 0) {
           if (modify->compute[icompute]->extvector == 1) extarray = 1;
@@ -197,7 +176,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
         } else {
           if (modify->compute[icompute]->extarray) extarray = 1;
         }
-      } else if (which[i] == FIX) {
+      } else if (which[i] == ArgInfo::FIX) {
         int ifix = modify->find_fix(ids[i]);
         if (argindex[i] == 0) {
           if (modify->fix[ifix]->extvector == 1) extarray = 1;
@@ -208,7 +187,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
         } else {
           if (modify->fix[ifix]->extarray) extarray = 1;
         }
-      } else if (which[i] == VARIABLE) {
+      } else if (which[i] == ArgInfo::VARIABLE) {
         // variable is always intensive, does not change extarray
       }
     }
@@ -237,17 +216,17 @@ void ComputeSlice::init()
   // set indices and check validity of all computes,fixes
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for compute slice does not exist");
       value2index[m] = icompute;
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute slice does not exist");
       value2index[m] = ifix;
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[m]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for compute slice does not exist");
@@ -286,13 +265,13 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
 
   // invoke the appropriate compute if needed
 
-  if (which[m] == COMPUTE) {
+  if (which[m] == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[value2index[m]];
 
     if (argindex[m] == 0) {
-      if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
         compute->compute_vector();
-        compute->invoked_flag |= INVOKED_VECTOR;
+        compute->invoked_flag |= Compute::INVOKED_VECTOR;
       }
       double *cvector = compute->vector;
       j = 0;
@@ -302,9 +281,9 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
       }
 
     } else {
-      if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
         compute->compute_array();
-        compute->invoked_flag |= INVOKED_ARRAY;
+        compute->invoked_flag |= Compute::INVOKED_ARRAY;
       }
       double **carray = compute->array;
       int icol = argindex[m]-1;
@@ -317,7 +296,7 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
 
   // access fix fields, check if fix frequency is a match
 
-  } else if (which[m] == FIX) {
+  } else if (which[m] == ArgInfo::FIX) {
     if (update->ntimestep % modify->fix[value2index[m]]->global_freq)
       error->all(FLERR,"Fix used in compute slice not "
                  "computed at compatible time");
@@ -340,7 +319,7 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
 
     // invoke vector-style variable
 
-  } else if (which[m] == VARIABLE) {
+  } else if (which[m] == ArgInfo::VARIABLE) {
     double *varvec;
     int nvec = input->variable->compute_vector(value2index[m],&varvec);
     if (nvec < nstop)
diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index f918f7f293..28abc13453 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -219,9 +219,11 @@ void ComputeStressAtom::compute_peratom()
   //   and fix ave/spatial uses a per-atom stress from this compute as input
 
   if (fixflag) {
-    for (int ifix = 0; ifix < modify->nfix; ifix++)
-      if (modify->fix[ifix]->virial_flag) {
-        double **vatom = modify->fix[ifix]->vatom;
+    Fix **fix = modify->fix;
+    int nfix = modify->nfix;
+    for (int ifix = 0; ifix < nfix; ifix++)
+      if (fix[ifix]->virial_peratom_flag && fix[ifix]->thermo_virial) {
+        double **vatom = fix[ifix]->vatom;
         if (vatom)
           for (i = 0; i < nlocal; i++)
             for (j = 0; j < 6; j++)
@@ -382,6 +384,6 @@ void ComputeStressAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeStressAtom::memory_usage()
 {
-  double bytes = nmax*6 * sizeof(double);
+  double bytes = (double)nmax*6 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 7ded525f01..765effa6c0 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -852,11 +852,11 @@ void ComputeTempChunk::allocate()
 double ComputeTempChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2 * sizeof(int);
-  bytes += (bigint) maxchunk * nvalues * sizeof(double);
+  bytes += (double) maxchunk * 2 * sizeof(int);
+  bytes += (double) maxchunk * nvalues * sizeof(double);
   if (comflag || nvalues) {
-    bytes += (bigint) maxchunk * 2 * sizeof(double);
-    bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+    bytes += (double) maxchunk * 2 * sizeof(double);
+    bytes += (double) maxchunk * 2*3 * sizeof(double);
   }
   return bytes;
 }
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index 2d002be17a..6938560359 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -577,7 +577,7 @@ void ComputeTempProfile::bin_assign()
 
 double ComputeTempProfile::memory_usage()
 {
-  double bytes = maxatom * sizeof(int);
-  bytes += nbins*ncount * sizeof(double);
+  double bytes = (double)maxatom * sizeof(int);
+  bytes += (double)nbins*ncount * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 672c8db094..d961c914e8 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -248,7 +248,7 @@ void ComputeTorqueChunk::allocate()
 double ComputeTorqueChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index e8531584ed..182e8191cb 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -234,6 +234,6 @@ void ComputeVCMChunk::allocate()
 double ComputeVCMChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
-  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (double) maxchunk * 2*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 4abb2c4696..46aff081d9 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -52,7 +52,7 @@ enum{NONE,RATIO,SUBSET};
 
 /* ---------------------------------------------------------------------- */
 
-CreateAtoms::CreateAtoms(LAMMPS *lmp) : Pointers(lmp) {}
+CreateAtoms::CreateAtoms(LAMMPS *lmp) : Pointers(lmp), basistype(nullptr) {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -573,7 +573,7 @@ void CreateAtoms::command(int narg, char **arg)
   delete ranmol;
   delete ranlatt;
 
-  if (domain->lattice) delete [] basistype;
+  delete [] basistype;
   delete [] vstr;
   delete [] xstr;
   delete [] ystr;
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 7ee17bcfcc..e5274d2cf8 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -233,7 +233,7 @@ void CreateBonds::many()
   // build neighbor list this command needs based on earlier request
 
   NeighList *list = neighbor->lists[irequest];
-  neighbor->build_one(list);
+  neighbor->build_one(list,1);
 
   // loop over all neighs of each atom
   // compute distance between two atoms consistently on both procs
diff --git a/src/deprecated.cpp b/src/deprecated.cpp
index f699289a7d..8523cf353a 100644
--- a/src/deprecated.cpp
+++ b/src/deprecated.cpp
@@ -36,6 +36,9 @@ void Deprecated::command(int /* narg */, char ** /* arg */)
   } else if (cmd == "reset_ids") {
     if (lmp->comm->me == 0)
       utils::logmesg(lmp,"\n'reset_ids' has been renamed to 'reset_atom_ids'\n\n");
+  } else if (utils::strmatch(cmd,"^kim_")) {
+    if (lmp->comm->me == 0)
+      utils::logmesg(lmp,"\n'kim_<command>' has been renamed to 'kim <command>'\n\n");
   }
   error->all(FLERR,"This command is no longer available");
 }
diff --git a/src/deprecated.h b/src/deprecated.h
index 4a7fbc44cf..aceb1181c1 100644
--- a/src/deprecated.h
+++ b/src/deprecated.h
@@ -15,6 +15,11 @@
 
 CommandStyle(DEPRECATED,Deprecated)
 CommandStyle(reset_ids,Deprecated)
+CommandStyle(kim_init,Deprecated)
+CommandStyle(kim_interactions,Deprecated)
+CommandStyle(kim_param,Deprecated)
+CommandStyle(kim_property,Deprecated)
+CommandStyle(kim_query,Deprecated)
 
 #else
 
diff --git a/src/dihedral.cpp b/src/dihedral.cpp
index 4680b6f67d..2fe354b7ab 100644
--- a/src/dihedral.cpp
+++ b/src/dihedral.cpp
@@ -390,8 +390,8 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4,
 
 double Dihedral::memory_usage()
 {
-  double bytes = comm->nthreads*maxeatom * sizeof(double);
-  bytes += comm->nthreads*maxvatom*6 * sizeof(double);
-  bytes += comm->nthreads*maxcvatom*9 * sizeof(double);
+  double bytes = (double)comm->nthreads*maxeatom * sizeof(double);
+  bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double);
+  bytes += (double)comm->nthreads*maxcvatom*9 * sizeof(double);
   return bytes;
 }
diff --git a/src/dihedral.h b/src/dihedral.h
index c571a74dd4..c7fd459f1e 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -26,7 +26,7 @@ class Dihedral : protected Pointers {
   int *setflag;
   int writedata;                     // 1 if writes coeffs to data file
   double energy;                     // accumulated energy
-  double virial[6];                  // accumulated virial
+  double virial[6];                  // accumulated virial: xx,yy,zz,xy,xz,yz
   double *eatom,**vatom;             // accumulated per-atom energy/virial
   double **cvatom;                   // accumulated per-atom centroid virial
 
diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp
index f7b8502ef4..c30c0705f6 100644
--- a/src/dihedral_hybrid.cpp
+++ b/src/dihedral_hybrid.cpp
@@ -354,10 +354,10 @@ void DihedralHybrid::read_restart(FILE *fp)
 
 double DihedralHybrid::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += maxcvatom*9 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += maxdihedral[m]*5 * sizeof(int);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)maxcvatom*9 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double)maxdihedral[m]*5 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp
index 63ac52a224..ab4c12c226 100644
--- a/src/dihedral_zero.cpp
+++ b/src/dihedral_zero.cpp
@@ -27,7 +27,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-DihedralZero::DihedralZero(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1) {}
+DihedralZero::DihedralZero(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1)
+{
+  writedata = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/domain.h b/src/domain.h
index d807463bf3..c3ea9e2bea 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -75,7 +75,8 @@ class Domain : protected Pointers {
 
                                          // triclinic box
   double xy,xz,yz;                       // 3 tilt factors
-  double h[6],h_inv[6];                  // shape matrix in Voigt notation
+  double h[6],h_inv[6];                  // shape matrix in Voigt ordering
+                                         // Voigt = xx,yy,zz,yz,xz,xy
   double h_rate[6],h_ratelo[3];          // rate of box size/shape change
 
   int box_change;                // 1 if any of next 3 flags are set, else 0
diff --git a/src/dump.cpp b/src/dump.cpp
index cd7366194b..ab2a84ab22 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1182,11 +1182,11 @@ double Dump::memory_usage()
     if (sortcol == 0) bytes += memory->usage(idsort,maxsort);
     bytes += memory->usage(index,maxsort);
     bytes += memory->usage(proclist,maxproc);
-    if (irregular) bytes += irregular->memory_usage();
+    if (irregular) bytes += (double)irregular->memory_usage();
   }
   if (pbcflag) {
-    bytes += 6*maxpbc * sizeof(double);
-    bytes += maxpbc * sizeof(imageint);
+    bytes += (double)6*maxpbc * sizeof(double);
+    bytes += (double)maxpbc * sizeof(imageint);
   }
   return bytes;
 }
diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp
index 9829280bb4..b4e6af90cf 100644
--- a/src/dump_cfg.cpp
+++ b/src/dump_cfg.cpp
@@ -17,12 +17,15 @@
 ------------------------------------------------------------------------- */
 
 #include "dump_cfg.h"
-#include <cstring>
+
+#include "arg_info.h"
 #include "atom.h"
 #include "domain.h"
 #include "memory.h"
 #include "error.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 #define UNWRAPEXPAND 10.0
@@ -67,18 +70,15 @@ DumpCFG::DumpCFG(LAMMPS *lmp, int narg, char **arg) :
 
   int i = 0;
   for (int iarg = 5; iarg < nfield; iarg++, i++) {
-    if ((strncmp(earg[iarg],"c_",2) == 0 ||
-         strncmp(earg[iarg],"f_",2) == 0 ||
-         strncmp(earg[iarg],"v_",2) == 0) && strchr(earg[iarg],'[')) {
-      char *ptr = strchr(earg[iarg],'[');
-      char *ptr2 = strchr(ptr,']');
-      auxname[i] = new char[strlen(earg[iarg])];
-      *ptr = '\0';
-      *ptr2 = '\0';
-      strcpy(auxname[i],earg[iarg]);
-      strcat(auxname[i],"_");
-      strcat(auxname[i],ptr+1);
+    ArgInfo argi(earg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
+                 |ArgInfo::DNAME|ArgInfo::INAME);
 
+    if (argi.get_dim() == 1) {
+      std::string newarg(std::to_string(earg[iarg][0]));
+      newarg += std::string("_") + argi.get_name();
+      newarg += std::string("_") + std::to_string(argi.get_index1());
+      auxname[i] = new char[newarg.size()+1];
+      strcpy(auxname[i],newarg.c_str());
     } else {
       auxname[i] = new char[strlen(earg[iarg]) + 1];
       strcpy(auxname[i],earg[iarg]);
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index d927bca48d..07e51ce54a 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -13,6 +13,7 @@
 
 #include "dump_custom.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "compute.h"
 #include "domain.h"
@@ -45,7 +46,6 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
      COMPUTE,FIX,VARIABLE,INAME,DNAME};
 enum{LT,LE,GT,GE,EQ,NEQ,XOR};
 
-#define INVOKED_PERATOM 8
 #define ONEFIELD 32
 #define DELTA 1048576
 
@@ -584,9 +584,9 @@ int DumpCustom::count()
           error->all(FLERR,"Compute used in dump between runs is not current");
     } else {
       for (i = 0; i < ncompute; i++) {
-        if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
+        if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
           compute[i]->compute_peratom();
-          compute[i]->invoked_flag |= INVOKED_PERATOM;
+          compute[i]->invoked_flag |= Compute::INVOKED_PERATOM;
         }
       }
     }
@@ -1252,327 +1252,302 @@ int DumpCustom::parse_fields(int narg, char **arg)
 {
   // customize by adding to if statement
 
-  int i;
   for (int iarg = 0; iarg < narg; iarg++) {
-    i = iarg;
 
     if (strcmp(arg[iarg],"id") == 0) {
-      pack_choice[i] = &DumpCustom::pack_id;
-      if (sizeof(tagint) == sizeof(smallint)) vtype[i] = Dump::INT;
-      else vtype[i] = Dump::BIGINT;
+      pack_choice[iarg] = &DumpCustom::pack_id;
+      if (sizeof(tagint) == sizeof(smallint)) vtype[iarg] = Dump::INT;
+      else vtype[iarg] = Dump::BIGINT;
     } else if (strcmp(arg[iarg],"mol") == 0) {
       if (!atom->molecule_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_molecule;
-      if (sizeof(tagint) == sizeof(smallint)) vtype[i] = Dump::INT;
-      else vtype[i] = Dump::BIGINT;
+      pack_choice[iarg] = &DumpCustom::pack_molecule;
+      if (sizeof(tagint) == sizeof(smallint)) vtype[iarg] = Dump::INT;
+      else vtype[iarg] = Dump::BIGINT;
     } else if (strcmp(arg[iarg],"proc") == 0) {
-      pack_choice[i] = &DumpCustom::pack_proc;
-      vtype[i] = Dump::INT;
+      pack_choice[iarg] = &DumpCustom::pack_proc;
+      vtype[iarg] = Dump::INT;
     } else if (strcmp(arg[iarg],"procp1") == 0) {
-      pack_choice[i] = &DumpCustom::pack_procp1;
-      vtype[i] = Dump::INT;
+      pack_choice[iarg] = &DumpCustom::pack_procp1;
+      vtype[iarg] = Dump::INT;
     } else if (strcmp(arg[iarg],"type") == 0) {
-      pack_choice[i] = &DumpCustom::pack_type;
-      vtype[i] = Dump::INT;
+      pack_choice[iarg] = &DumpCustom::pack_type;
+      vtype[iarg] = Dump::INT;
     } else if (strcmp(arg[iarg],"element") == 0) {
-      pack_choice[i] = &DumpCustom::pack_type;
-      vtype[i] = Dump::STRING;
+      pack_choice[iarg] = &DumpCustom::pack_type;
+      vtype[iarg] = Dump::STRING;
     } else if (strcmp(arg[iarg],"mass") == 0) {
-      pack_choice[i] = &DumpCustom::pack_mass;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_mass;
+      vtype[iarg] = Dump::DOUBLE;
 
     } else if (strcmp(arg[iarg],"x") == 0) {
-      pack_choice[i] = &DumpCustom::pack_x;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_x;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      pack_choice[i] = &DumpCustom::pack_y;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_y;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"z") == 0) {
-      pack_choice[i] = &DumpCustom::pack_z;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_z;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xs") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xs_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_xs;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_xs;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"ys") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_ys_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_ys;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_ys;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zs") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zs_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_zs;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_zs;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xu") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xu_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_xu;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_xu;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"yu") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_yu_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_yu;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_yu;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zu") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zu_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_zu;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_zu;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"xsu") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xsu_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_xsu;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xsu_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_xsu;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"ysu") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_ysu_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_ysu;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ysu_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_ysu;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"zsu") == 0) {
-      if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zsu_triclinic;
-      else pack_choice[i] = &DumpCustom::pack_zsu;
-      vtype[i] = Dump::DOUBLE;
+      if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zsu_triclinic;
+      else pack_choice[iarg] = &DumpCustom::pack_zsu;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"ix") == 0) {
-      pack_choice[i] = &DumpCustom::pack_ix;
-      vtype[i] = Dump::INT;
+      pack_choice[iarg] = &DumpCustom::pack_ix;
+      vtype[iarg] = Dump::INT;
     } else if (strcmp(arg[iarg],"iy") == 0) {
-      pack_choice[i] = &DumpCustom::pack_iy;
-      vtype[i] = Dump::INT;
+      pack_choice[iarg] = &DumpCustom::pack_iy;
+      vtype[iarg] = Dump::INT;
     } else if (strcmp(arg[iarg],"iz") == 0) {
-      pack_choice[i] = &DumpCustom::pack_iz;
-      vtype[i] = Dump::INT;
+      pack_choice[iarg] = &DumpCustom::pack_iz;
+      vtype[iarg] = Dump::INT;
 
     } else if (strcmp(arg[iarg],"vx") == 0) {
-      pack_choice[i] = &DumpCustom::pack_vx;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_vx;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"vy") == 0) {
-      pack_choice[i] = &DumpCustom::pack_vy;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_vy;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"vz") == 0) {
-      pack_choice[i] = &DumpCustom::pack_vz;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_vz;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"fx") == 0) {
-      pack_choice[i] = &DumpCustom::pack_fx;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_fx;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"fy") == 0) {
-      pack_choice[i] = &DumpCustom::pack_fy;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_fy;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"fz") == 0) {
-      pack_choice[i] = &DumpCustom::pack_fz;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_fz;
+      vtype[iarg] = Dump::DOUBLE;
 
     } else if (strcmp(arg[iarg],"q") == 0) {
       if (!atom->q_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_q;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_q;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"mux") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_mux;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_mux;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"muy") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_muy;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_muy;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"muz") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_muz;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_muz;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"mu") == 0) {
       if (!atom->mu_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_mu;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_mu;
+      vtype[iarg] = Dump::DOUBLE;
 
     } else if (strcmp(arg[iarg],"radius") == 0) {
       if (!atom->radius_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_radius;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_radius;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"diameter") == 0) {
       if (!atom->radius_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_diameter;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_diameter;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"omegax") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_omegax;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_omegax;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"omegay") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_omegay;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_omegay;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"omegaz") == 0) {
       if (!atom->omega_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_omegaz;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_omegaz;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"angmomx") == 0) {
       if (!atom->angmom_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_angmomx;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_angmomx;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"angmomy") == 0) {
       if (!atom->angmom_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_angmomy;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_angmomy;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"angmomz") == 0) {
       if (!atom->angmom_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_angmomz;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_angmomz;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"tqx") == 0) {
       if (!atom->torque_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_tqx;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_tqx;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"tqy") == 0) {
       if (!atom->torque_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_tqy;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_tqy;
+      vtype[iarg] = Dump::DOUBLE;
     } else if (strcmp(arg[iarg],"tqz") == 0) {
       if (!atom->torque_flag)
         error->all(FLERR,"Dumping an atom property that isn't allocated");
-      pack_choice[i] = &DumpCustom::pack_tqz;
-      vtype[i] = Dump::DOUBLE;
+      pack_choice[iarg] = &DumpCustom::pack_tqz;
+      vtype[iarg] = Dump::DOUBLE;
 
-    // compute value = c_ID
-    // if no trailing [], then arg is set to 0, else arg is int between []
+    } else {
 
-    } else if (strncmp(arg[iarg],"c_",2) == 0) {
-      pack_choice[i] = &DumpCustom::pack_compute;
-      vtype[i] = Dump::DOUBLE;
+      int n,tmp;
+      ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
+                   |ArgInfo::DNAME|ArgInfo::INAME);
+      argindex[iarg] = argi.get_index1();
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+      switch (argi.get_type()) {
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump custom command");
-        argindex[i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[i] = 0;
+      case ArgInfo::UNKNOWN:
+        error->all(FLERR,"Invalid attribute in dump custom command");
+        break;
 
-      n = modify->find_compute(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump custom compute ID");
-      if (modify->compute[n]->peratom_flag == 0)
-        error->all(FLERR,"Dump custom compute does not compute per-atom info");
-      if (argindex[i] == 0 && modify->compute[n]->size_peratom_cols > 0)
-        error->all(FLERR,
-                   "Dump custom compute does not calculate per-atom vector");
-      if (argindex[i] > 0 && modify->compute[n]->size_peratom_cols == 0)
-        error->all(FLERR,
-                   "Dump custom compute does not calculate per-atom array");
-      if (argindex[i] > 0 &&
-          argindex[i] > modify->compute[n]->size_peratom_cols)
-        error->all(FLERR,"Dump custom compute vector is accessed out-of-range");
+        // compute value = c_ID
+        // if no trailing [], then arg is set to 0, else arg is int between []
 
-      field2index[i] = add_compute(suffix);
-      delete [] suffix;
+      case ArgInfo::COMPUTE:
+        pack_choice[iarg] = &DumpCustom::pack_compute;
+        vtype[iarg] = Dump::DOUBLE;
 
-    // fix value = f_ID
-    // if no trailing [], then arg is set to 0, else arg is between []
+        n = modify->find_compute(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump custom compute ID");
+        if (modify->compute[n]->peratom_flag == 0)
+          error->all(FLERR,"Dump custom compute does not compute per-atom info");
+        if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
+          error->all(FLERR,
+                     "Dump custom compute does not calculate per-atom vector");
+        if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0)
+          error->all(FLERR,
+                     "Dump custom compute does not calculate per-atom array");
+        if (argi.get_dim() > 0 &&
+            argi.get_index1() > modify->compute[n]->size_peratom_cols)
+          error->all(FLERR,"Dump custom compute vector is accessed out-of-range");
 
-    } else if (strncmp(arg[iarg],"f_",2) == 0) {
-      pack_choice[i] = &DumpCustom::pack_fix;
-      vtype[i] = Dump::DOUBLE;
+        field2index[iarg] = add_compute(argi.get_name());
+        break;
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+        // fix value = f_ID
+        // if no trailing [], then arg is set to 0, else arg is between []
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump custom command");
-        argindex[i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[i] = 0;
+      case ArgInfo::FIX:
+        pack_choice[iarg] = &DumpCustom::pack_fix;
+        vtype[iarg] = Dump::DOUBLE;
 
-      n = modify->find_fix(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump custom fix ID");
-      if (modify->fix[n]->peratom_flag == 0)
-        error->all(FLERR,"Dump custom fix does not compute per-atom info");
-      if (argindex[i] == 0 && modify->fix[n]->size_peratom_cols > 0)
-        error->all(FLERR,"Dump custom fix does not compute per-atom vector");
-      if (argindex[i] > 0 && modify->fix[n]->size_peratom_cols == 0)
-        error->all(FLERR,"Dump custom fix does not compute per-atom array");
-      if (argindex[i] > 0 &&
-          argindex[i] > modify->fix[n]->size_peratom_cols)
-        error->all(FLERR,"Dump custom fix vector is accessed out-of-range");
+        n = modify->find_fix(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump custom fix ID");
+        if (modify->fix[n]->peratom_flag == 0)
+          error->all(FLERR,"Dump custom fix does not compute per-atom info");
+        if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
+          error->all(FLERR,"Dump custom fix does not compute per-atom vector");
+        if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0)
+          error->all(FLERR,"Dump custom fix does not compute per-atom array");
+        if (argi.get_dim() > 0 &&
+            argi.get_index1() > modify->fix[n]->size_peratom_cols)
+          error->all(FLERR,"Dump custom fix vector is accessed out-of-range");
 
-      field2index[i] = add_fix(suffix);
-      delete [] suffix;
+        field2index[iarg] = add_fix(argi.get_name());
+        break;
 
-    // variable value = v_name
+        // variable value = v_name
 
-    } else if (strncmp(arg[iarg],"v_",2) == 0) {
-      pack_choice[i] = &DumpCustom::pack_variable;
-      vtype[i] = Dump::DOUBLE;
+      case ArgInfo::VARIABLE:
+        pack_choice[iarg] = &DumpCustom::pack_variable;
+        vtype[iarg] = Dump::DOUBLE;
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+        n = input->variable->find(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump custom variable name");
+        if (input->variable->atomstyle(n) == 0)
+          error->all(FLERR,"Dump custom variable is not atom-style variable");
 
-      argindex[i] = 0;
+        field2index[iarg] = add_variable(argi.get_name());
+        break;
 
-      n = input->variable->find(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump custom variable name");
-      if (input->variable->atomstyle(n) == 0)
-        error->all(FLERR,"Dump custom variable is not atom-style variable");
+        // custom per-atom floating point value = d_ID
 
-      field2index[i] = add_variable(suffix);
-      delete [] suffix;
+      case ArgInfo::DNAME:
+        pack_choice[iarg] = &DumpCustom::pack_custom;
+        vtype[iarg] = Dump::DOUBLE;
 
-    // custom per-atom floating point value = d_ID
+        tmp = -1;
+        n = atom->find_custom(argi.get_name(),tmp);
+        if (n < 0)
+          error->all(FLERR,"Could not find custom per-atom property ID");
 
-    } else if (strncmp(arg[iarg],"d_",2) == 0) {
-      pack_choice[i] = &DumpCustom::pack_custom;
-      vtype[i] = Dump::DOUBLE;
+        if (tmp != 1)
+          error->all(FLERR,"Custom per-atom property ID is not floating point");
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
-      argindex[i] = 0;
+        field2index[iarg] = add_custom(argi.get_name(),1);
+        break;
 
-      int tmp = -1;
-      n = atom->find_custom(suffix,tmp);
-      if (n < 0)
-        error->all(FLERR,"Could not find custom per-atom property ID");
+        // custom per-atom integer value = i_ID
 
-      if (tmp != 1)
-        error->all(FLERR,"Custom per-atom property ID is not floating point");
+      case ArgInfo::INAME:
+        pack_choice[iarg] = &DumpCustom::pack_custom;
+        vtype[iarg] = Dump::INT;
 
-      field2index[i] = add_custom(suffix,1);
-      delete [] suffix;
+        tmp = -1;
+        n = atom->find_custom(argi.get_name(),tmp);
+        if (n < 0)
+          error->all(FLERR,"Could not find custom per-atom property ID");
 
-    // custom per-atom integer value = i_ID
+        if (tmp != 0)
+          error->all(FLERR,"Custom per-atom property ID is not integer");
 
-    } else if (strncmp(arg[iarg],"i_",2) == 0) {
-      pack_choice[i] = &DumpCustom::pack_custom;
-      vtype[i] = Dump::INT;
+        field2index[iarg] = add_custom(argi.get_name(),0);
+        break;
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
-      argindex[i] = 0;
-
-      int tmp = -1;
-      n = atom->find_custom(suffix,tmp);
-      if (n < 0)
-        error->all(FLERR,"Could not find custom per-atom property ID");
-
-      if (tmp != 0)
-        error->all(FLERR,"Custom per-atom property ID is not integer");
-
-      field2index[i] = add_custom(suffix,0);
-      delete [] suffix;
-
-    } else return iarg;
+      default:
+        return iarg;
+        break;
+      }
+    }
   }
 
   return narg;
@@ -1584,7 +1559,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpCustom::add_compute(char *id)
+int DumpCustom::add_compute(const char *id)
 {
   int icompute;
   for (icompute = 0; icompute < ncompute; icompute++)
@@ -1609,7 +1584,7 @@ int DumpCustom::add_compute(char *id)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpCustom::add_fix(char *id)
+int DumpCustom::add_fix(const char *id)
 {
   int ifix;
   for (ifix = 0; ifix < nfix; ifix++)
@@ -1634,7 +1609,7 @@ int DumpCustom::add_fix(char *id)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpCustom::add_variable(char *id)
+int DumpCustom::add_variable(const char *id)
 {
   int ivariable;
   for (ivariable = 0; ivariable < nvariable; ivariable++)
@@ -1663,7 +1638,7 @@ int DumpCustom::add_variable(char *id)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpCustom::add_custom(char *id, int flag)
+int DumpCustom::add_custom(const char *id, int flag)
 {
   int icustom;
   for (icustom = 0; icustom < ncustom; icustom++)
@@ -1773,14 +1748,13 @@ int DumpCustom::modify_param(int narg, char **arg)
 
   if (strcmp(arg[0],"refresh") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
-    if (strncmp(arg[1],"c_",2) != 0)
+    ArgInfo argi(arg[1],ArgInfo::COMPUTE);
+    if ((argi.get_type() != ArgInfo::COMPUTE) || (argi.get_dim() != 0))
       error->all(FLERR,"Illegal dump_modify command");
     if (refreshflag) error->all(FLERR,"Dump modify can only have one refresh");
 
     refreshflag = 1;
-    int n = strlen(arg[1]);
-    refresh = new char[n];
-    strcpy(refresh,&arg[1][2]);
+    refresh = argi.copy_name();
     return 2;
   }
 
@@ -1897,149 +1871,113 @@ int DumpCustom::modify_param(int narg, char **arg)
     else if (strcmp(arg[1],"tqy") == 0) thresh_array[nthresh] = TQY;
     else if (strcmp(arg[1],"tqz") == 0) thresh_array[nthresh] = TQZ;
 
-    // compute value = c_ID
-    // if no trailing [], then arg is set to 0, else arg is between []
-    // must grow field2index and argindex arrays, since access is beyond nfield
+    else {
+
+      // must grow field2index and argindex arrays, since access is beyond nfield
 
-    else if (strncmp(arg[1],"c_",2) == 0) {
-      thresh_array[nthresh] = COMPUTE;
       memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
       memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump modify command");
-        argindex[nfield+nthresh] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nfield+nthresh] = 0;
+      int n,tmp;
+      ArgInfo argi(arg[1],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
+                   |ArgInfo::DNAME|ArgInfo::INAME);
+      argindex[nfield+nthresh] = argi.get_index1();
 
-      n = modify->find_compute(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump modify compute ID");
+      switch (argi.get_type()) {
 
-      if (modify->compute[n]->peratom_flag == 0)
-        error->all(FLERR,
-                   "Dump modify compute ID does not compute per-atom info");
-      if (argindex[nfield+nthresh] == 0 &&
-          modify->compute[n]->size_peratom_cols > 0)
-        error->all(FLERR,
-                   "Dump modify compute ID does not compute per-atom vector");
-      if (argindex[nfield+nthresh] > 0 &&
-          modify->compute[n]->size_peratom_cols == 0)
-        error->all(FLERR,
-                   "Dump modify compute ID does not compute per-atom array");
-      if (argindex[nfield+nthresh] > 0 &&
-          argindex[nfield+nthresh] > modify->compute[n]->size_peratom_cols)
-        error->all(FLERR,"Dump modify compute ID vector is not large enough");
+      case ArgInfo::UNKNOWN:
+        error->all(FLERR,"Invalid attribute in dump modify command");
+        break;
 
-      field2index[nfield+nthresh] = add_compute(suffix);
-      delete [] suffix;
+        // compute value = c_ID
+        // if no trailing [], then arg is set to 0, else arg is between []
 
-    // fix value = f_ID
-    // if no trailing [], then arg is set to 0, else arg is between []
-    // must grow field2index and argindex arrays, since access is beyond nfield
+      case ArgInfo::COMPUTE:
+        thresh_array[nthresh] = COMPUTE;
+        n = modify->find_compute(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump modify compute ID");
 
-    } else if (strncmp(arg[1],"f_",2) == 0) {
-      thresh_array[nthresh] = FIX;
-      memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
-      memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
+        if (modify->compute[n]->peratom_flag == 0)
+          error->all(FLERR,
+                     "Dump modify compute ID does not compute per-atom info");
+        if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
+          error->all(FLERR,
+                     "Dump modify compute ID does not compute per-atom vector");
+        if (argi.get_index1() > 0 && modify->compute[n]->size_peratom_cols == 0)
+          error->all(FLERR,
+                     "Dump modify compute ID does not compute per-atom array");
+        if (argi.get_index1() > 0 &&
+            argi.get_index1() > modify->compute[n]->size_peratom_cols)
+          error->all(FLERR,"Dump modify compute ID vector is not large enough");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump modify command");
-        argindex[nfield+nthresh] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nfield+nthresh] = 0;
+        field2index[nfield+nthresh] = add_compute(argi.get_name());
+        break;
 
-      n = modify->find_fix(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump modify fix ID");
+        // fix value = f_ID
+        // if no trailing [], then arg is set to 0, else arg is between []
 
-      if (modify->fix[n]->peratom_flag == 0)
-        error->all(FLERR,"Dump modify fix ID does not compute per-atom info");
-      if (argindex[nfield+nthresh] == 0 &&
-          modify->fix[n]->size_peratom_cols > 0)
-        error->all(FLERR,"Dump modify fix ID does not compute per-atom vector");
-      if (argindex[nfield+nthresh] > 0 &&
-          modify->fix[n]->size_peratom_cols == 0)
+      case ArgInfo::FIX:
+        thresh_array[nthresh] = FIX;
+        n = modify->find_fix(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump modify fix ID");
+
+        if (modify->fix[n]->peratom_flag == 0)
+          error->all(FLERR,"Dump modify fix ID does not compute per-atom info");
+        if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
+          error->all(FLERR,"Dump modify fix ID does not compute per-atom vector");
+        if (argi.get_index1() > 0 && modify->fix[n]->size_peratom_cols == 0)
         error->all(FLERR,"Dump modify fix ID does not compute per-atom array");
-      if (argindex[nfield+nthresh] > 0 &&
-          argindex[nfield+nthresh] > modify->fix[n]->size_peratom_cols)
-        error->all(FLERR,"Dump modify fix ID vector is not large enough");
+        if (argi.get_index1() > 0 &&
+            argi.get_index1() > modify->fix[n]->size_peratom_cols)
+          error->all(FLERR,"Dump modify fix ID vector is not large enough");
 
-      field2index[nfield+nthresh] = add_fix(suffix);
-      delete [] suffix;
+        field2index[nfield+nthresh] = add_fix(argi.get_name());
+        break;
 
-    // variable value = v_ID
-    // must grow field2index and argindex arrays, since access is beyond nfield
+        // variable value = v_ID
+        // must grow field2index and argindex arrays, since access is beyond nfield
 
-    } else if (strncmp(arg[1],"v_",2) == 0) {
-      thresh_array[nthresh] = VARIABLE;
-      memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
-      memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
+      case ArgInfo::VARIABLE:
+        thresh_array[nthresh] = VARIABLE;
+        n = input->variable->find(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump modify variable name");
+        if (input->variable->atomstyle(n) == 0)
+          error->all(FLERR,"Dump modify variable is not atom-style variable");
 
-      argindex[nfield+nthresh] = 0;
+        field2index[nfield+nthresh] = add_variable(argi.get_name());
+        break;
 
-      n = input->variable->find(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump modify variable name");
-      if (input->variable->atomstyle(n) == 0)
-        error->all(FLERR,"Dump modify variable is not atom-style variable");
+        // custom per atom floating point value = d_ID
 
-      field2index[nfield+nthresh] = add_variable(suffix);
-      delete [] suffix;
+      case ArgInfo::DNAME:
+        thresh_array[nthresh] = DNAME;
+        tmp = -1;
+        n = atom->find_custom(argi.get_name(),tmp);
+        if ((n < 0) || (tmp != 1))
+          error->all(FLERR,"Could not find dump modify "
+                     "custom atom floating point property ID");
 
-    // custom per atom floating point value = d_ID
-    // must grow field2index and argindex arrays, since access is beyond nfield
+        field2index[nfield+nthresh] = add_custom(argi.get_name(),1);
+        break;
 
-    } else if (strncmp(arg[1],"d_",2) == 0) {
-      thresh_array[nthresh] = DNAME;
-      memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
-      memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
-      argindex[nfield+nthresh] = 0;
+        // custom per atom integer value = i_ID
 
-      int tmp = -1;
-      n = atom->find_custom(suffix,tmp);
-      if ((n < 0) || (tmp != 1))
-        error->all(FLERR,"Could not find dump modify "
-                   "custom atom floating point property ID");
+      case ArgInfo::INAME:
+        thresh_array[nthresh] = INAME;
+        tmp = -1;
+        n = atom->find_custom(argi.get_name(),tmp);
+        if ((n < 0) || (tmp != 0))
+          error->all(FLERR,"Could not find dump modify "
+                     "custom atom integer property ID");
 
-      field2index[nfield+nthresh] = add_custom(suffix,1);
-      delete [] suffix;
+        field2index[nfield+nthresh] = add_custom(argi.get_name(),0);
+        break;
 
-    // custom per atom integer value = i_ID
-    // must grow field2index and argindex arrays, since access is beyond nfield
-
-    } else if (strncmp(arg[1],"i_",2) == 0) {
-      thresh_array[nthresh] = INAME;
-      memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
-      memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
-      argindex[nfield+nthresh] = 0;
-
-      int tmp = -1;
-      n = atom->find_custom(suffix,tmp);
-      if ((n < 0) || (tmp != 0))
-        error->all(FLERR,"Could not find dump modify "
-                   "custom atom integer property ID");
-
-      field2index[nfield+nthresh] = add_custom(suffix,0);
-      delete [] suffix;
-
-    } else error->all(FLERR,"Invalid dump_modify thresh attribute");
+      default:
+        error->all(FLERR,"Invalid dump_modify thresh attribute");
+        break;
+      }
+    }
 
     // set operation type of threshold
 
diff --git a/src/dump_custom.h b/src/dump_custom.h
index 654a87fc6a..2677f21dae 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -105,10 +105,10 @@ class DumpCustom : public Dump {
   double memory_usage();
 
   int parse_fields(int, char **);
-  int add_compute(char *);
-  int add_fix(char *);
-  int add_variable(char *);
-  int add_custom(char *, int);
+  int add_compute(const char *);
+  int add_fix(const char *);
+  int add_variable(const char *);
+  int add_custom(const char *, int);
   virtual int modify_param(int, char **);
 
   void header_format_binary();
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index bb5293fffe..9fc05aaf71 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -13,29 +13,29 @@
 
 #include "dump_image.h"
 
+#include "atom.h"
+#include "atom_vec.h"
+#include "atom_vec_body.h"
+#include "atom_vec_line.h"
+#include "atom_vec_tri.h"
+#include "body.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fix.h"
+#include "force.h"
+#include "image.h"
+#include "input.h"
+#include "math_const.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "molecule.h"
+#include "variable.h"
+
 #include <cmath>
 #include <cctype>
 #include <cstring>
-#include "image.h"
-#include "atom.h"
-#include "atom_vec.h"
-#include "atom_vec_line.h"
-#include "atom_vec_tri.h"
-#include "atom_vec_body.h"
-#include "body.h"
-#include "molecule.h"
-#include "domain.h"
-#include "force.h"
-#include "comm.h"
-#include "modify.h"
-#include "fix.h"
-#include "input.h"
-#include "variable.h"
-#include "math_const.h"
-#include "math_extra.h"
-#include "error.h"
-#include "memory.h"
-
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -225,10 +225,8 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"view") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal dump image command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        thetastr = new char[n];
-        strcpy(thetastr,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        thetastr = utils::strdup(arg[iarg+1]+2);
       } else {
         double theta = utils::numeric(FLERR,arg[iarg+1],false,lmp);
         if (theta < 0.0 || theta > 180.0)
@@ -236,10 +234,8 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
         theta *= MY_PI/180.0;
         image->theta = theta;
       }
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        phistr = new char[n];
-        strcpy(phistr,&arg[iarg+2][2]);
+      if (utils::strmatch(arg[iarg+2],"^v_")) {
+        phistr = utils::strdup(arg[iarg+2]+2);
       } else {
         double phi = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         phi *= MY_PI/180.0;
@@ -252,51 +248,37 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
       if (strcmp(arg[iarg+1],"s") == 0) cflag = STATIC;
       else if (strcmp(arg[iarg+1],"d") == 0) cflag = DYNAMIC;
       else error->all(FLERR,"Illegal dump image command");
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        cxstr = new char[n];
-        strcpy(cxstr,&arg[iarg+2][2]);
+      if (utils::strmatch(arg[iarg+2],"^v_")) {
+        cxstr = utils::strdup(arg[iarg+2]+2);
         cflag = DYNAMIC;
       } else cx = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-        int n = strlen(&arg[iarg+3][2]) + 1;
-        cystr = new char[n];
-        strcpy(cystr,&arg[iarg+3][2]);
+      if (utils::strmatch(arg[iarg+3],"^v_")) {
+        cystr = utils::strdup(arg[iarg+3]+2);
         cflag = DYNAMIC;
       } else cy = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) {
-        int n = strlen(&arg[iarg+4][2]) + 1;
-        czstr = new char[n];
-        strcpy(czstr,&arg[iarg+4][2]);
+      if (utils::strmatch(arg[iarg+4],"^v_")) {
+        czstr = utils::strdup(arg[iarg+4]+2);
         cflag = DYNAMIC;
       } else cz = utils::numeric(FLERR,arg[iarg+4],false,lmp);
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"up") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal dump image command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        upxstr = new char[n];
-        strcpy(upxstr,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        upxstr = utils::strdup(arg[iarg+1]+2);
       } else image->up[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        upystr = new char[n];
-        strcpy(upystr,&arg[iarg+2][2]);
+      if (utils::strmatch(arg[iarg+2],"^v_")) {
+        upystr = utils::strdup(arg[iarg+2]+2);
       } else image->up[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-        int n = strlen(&arg[iarg+3][2]) + 1;
-        upzstr = new char[n];
-        strcpy(upzstr,&arg[iarg+3][2]);
+      if (utils::strmatch(arg[iarg+3],"^v_")) {
+        upzstr = utils::strdup(arg[iarg+3]+2);
       } else image->up[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"zoom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal dump image command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        zoomstr = new char[n];
-        strcpy(zoomstr,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        zoomstr = utils::strdup(arg[iarg+1]+2);
       } else {
         double zoom = utils::numeric(FLERR,arg[iarg+1],false,lmp);
         if (zoom <= 0.0) error->all(FLERR,"Illegal dump image command");
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 211d50f49b..58a047cf97 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -13,6 +13,7 @@
 
 #include "dump_local.h"
 
+#include "arg_info.h"
 #include "compute.h"
 #include "domain.h"
 #include "error.h"
@@ -27,7 +28,6 @@ using namespace LAMMPS_NS;
 
 enum{INT,DOUBLE};
 
-#define INVOKED_LOCAL 16
 #define ONEFIELD 32
 #define DELTA 1048576
 
@@ -297,9 +297,9 @@ int DumpLocal::count()
           error->all(FLERR,"Compute used in dump between runs is not current");
     } else {
       for (i = 0; i < ncompute; i++) {
-        if (!(compute[i]->invoked_flag & INVOKED_LOCAL)) {
+        if (!(compute[i]->invoked_flag & Compute::INVOKED_LOCAL)) {
           compute[i]->compute_local();
-          compute[i]->invoked_flag |= INVOKED_LOCAL;
+          compute[i]->invoked_flag |= Compute::INVOKED_LOCAL;
         }
       }
     }
@@ -404,85 +404,70 @@ void DumpLocal::parse_fields(int narg, char **arg)
 
   // customize by adding to if statement
 
-  int i;
   for (int iarg = 0; iarg < narg; iarg++) {
-    i = iarg;
 
     if (strcmp(arg[iarg],"index") == 0) {
-      pack_choice[i] = &DumpLocal::pack_index;
-      vtype[i] = INT;
+      pack_choice[iarg] = &DumpLocal::pack_index;
+      vtype[iarg] = INT;
 
-    // compute value = c_ID
-    // if no trailing [], then arg is set to 0, else arg is int between []
-
-    } else if (strncmp(arg[iarg],"c_",2) == 0) {
+    } else {
+      int n;
+      ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX);
       computefixflag = 1;
-      pack_choice[i] = &DumpLocal::pack_compute;
-      vtype[i] = DOUBLE;
+      vtype[iarg] = DOUBLE;
+      argindex[iarg] = argi.get_index1();
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+      switch (argi.get_type()) {
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump local command");
-        argindex[i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[i] = 0;
+        // compute value = c_ID
+        // if no trailing [], then arg is set to 0, else arg is int between []
 
-      n = modify->find_compute(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump local compute ID");
-      if (modify->compute[n]->local_flag == 0)
-        error->all(FLERR,"Dump local compute does not compute local info");
-      if (argindex[i] == 0 && modify->compute[n]->size_local_cols > 0)
-        error->all(FLERR,"Dump local compute does not calculate local vector");
-      if (argindex[i] > 0 && modify->compute[n]->size_local_cols == 0)
-        error->all(FLERR,"Dump local compute does not calculate local array");
-      if (argindex[i] > 0 &&
-          argindex[i] > modify->compute[n]->size_local_cols)
-        error->all(FLERR,"Dump local compute vector is accessed out-of-range");
+      case ArgInfo::COMPUTE:
+        pack_choice[iarg] = &DumpLocal::pack_compute;
 
-      field2index[i] = add_compute(suffix);
-      delete [] suffix;
+        n = modify->find_compute(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump local compute ID");
+        if (modify->compute[n]->local_flag == 0)
+          error->all(FLERR,"Dump local compute does not compute local info");
+        if (argi.get_dim() == 0 && modify->compute[n]->size_local_cols > 0)
+          error->all(FLERR,"Dump local compute does not calculate local vector");
+        if (argi.get_index1() > 0 && modify->compute[n]->size_local_cols == 0)
+          error->all(FLERR,"Dump local compute does not calculate local array");
+        if (argi.get_index1() > 0 &&
+            argi.get_index1() > modify->compute[n]->size_local_cols)
+          error->all(FLERR,"Dump local compute vector is accessed out-of-range");
 
-    // fix value = f_ID
-    // if no trailing [], then arg is set to 0, else arg is between []
+        field2index[iarg] = add_compute(argi.get_name());
+        break;
 
-    } else if (strncmp(arg[iarg],"f_",2) == 0) {
-      computefixflag = 1;
-      pack_choice[i] = &DumpLocal::pack_fix;
-      vtype[i] = DOUBLE;
+        // fix value = f_ID
+        // if no trailing [], then arg is set to 0, else arg is between []
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+      case ArgInfo::FIX:
+        pack_choice[iarg] = &DumpLocal::pack_fix;
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump local command");
-        argindex[i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[i] = 0;
+        n = modify->find_fix(argi.get_name());
+        if (n < 0) error->all(FLERR,"Could not find dump local fix ID");
+        if (modify->fix[n]->local_flag == 0)
+          error->all(FLERR,"Dump local fix does not compute local info");
+        if (argi.get_dim() == 0 && modify->fix[n]->size_local_cols > 0)
+          error->all(FLERR,"Dump local fix does not compute local vector");
+        if (argi.get_index1() > 0 && modify->fix[n]->size_local_cols == 0)
+          error->all(FLERR,"Dump local fix does not compute local array");
+        if (argi.get_index1() > 0 &&
+            argi.get_index1() > modify->fix[n]->size_local_cols)
+          error->all(FLERR,"Dump local fix vector is accessed out-of-range");
 
-      n = modify->find_fix(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump local fix ID");
-      if (modify->fix[n]->local_flag == 0)
-        error->all(FLERR,"Dump local fix does not compute local info");
-      if (argindex[i] == 0 && modify->fix[n]->size_local_cols > 0)
-        error->all(FLERR,"Dump local fix does not compute local vector");
-      if (argindex[i] > 0 && modify->fix[n]->size_local_cols == 0)
-        error->all(FLERR,"Dump local fix does not compute local array");
-      if (argindex[i] > 0 &&
-          argindex[i] > modify->fix[n]->size_local_cols)
-        error->all(FLERR,"Dump local fix vector is accessed out-of-range");
+        field2index[iarg] = add_fix(argi.get_name());
+        break;
 
-      field2index[i] = add_fix(suffix);
-      delete [] suffix;
-
-    } else error->all(FLERR,"Invalid attribute in dump local command");
+      case ArgInfo::NONE:       // fallthrough
+      case ArgInfo::UNKNOWN:    // fallthrough
+      default:
+         error->all(FLERR,"Invalid attribute in dump local command");
+         break;
+      }
+    }
   }
 
   if (computefixflag == 0)
@@ -495,7 +480,7 @@ void DumpLocal::parse_fields(int narg, char **arg)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpLocal::add_compute(char *id)
+int DumpLocal::add_compute(const char *id)
 {
   int icompute;
   for (icompute = 0; icompute < ncompute; icompute++)
@@ -520,7 +505,7 @@ int DumpLocal::add_compute(char *id)
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
-int DumpLocal::add_fix(char *id)
+int DumpLocal::add_fix(const char *id)
 {
   int ifix;
   for (ifix = 0; ifix < nfix; ifix++)
diff --git a/src/dump_local.h b/src/dump_local.h
index 9b15082995..80f0692bb0 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -62,8 +62,8 @@ class DumpLocal : public Dump {
   virtual void write_data(int, double *);
 
   void parse_fields(int, char **);
-  int add_compute(char *);
-  int add_fix(char *);
+  int add_compute(const char *);
+  int add_fix(const char *);
 
   typedef void (DumpLocal::*FnPtrWrite)(int, double *);
   FnPtrWrite write_choice;             // ptr to write data functions
diff --git a/src/error.cpp b/src/error.cpp
index 1ce9a0f3fe..0cbfa4c4a1 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -52,8 +52,11 @@ Error::Error(LAMMPS *lmp) : Pointers(lmp) {
 void Error::universe_all(const std::string &file, int line, const std::string &str)
 {
   MPI_Barrier(universe->uworld);
-  std::string mesg = fmt::format("ERROR: {} ({}:{})\n",
-                                 str,truncpath(file),line);
+  std::string mesg = "ERROR: " + str;
+  try {
+    mesg += fmt::format(" ({}:{})\n",truncpath(file),line);
+  } catch (fmt::format_error &e) {
+  }
   if (universe->me == 0) {
     if (universe->uscreen)  fputs(mesg.c_str(),universe->uscreen);
     if (universe->ulogfile) fputs(mesg.c_str(),universe->ulogfile);
@@ -135,9 +138,14 @@ void Error::all(const std::string &file, int line, const std::string &str)
   MPI_Comm_rank(world,&me);
 
   if (me == 0) {
+    std::string mesg = "ERROR: " + str;
     if (input && input->line) lastcmd = input->line;
-    utils::logmesg(lmp,fmt::format("ERROR: {} ({}:{})\nLast command: {}\n",
-                                   str,truncpath(file),line,lastcmd));
+    try {
+      mesg += fmt::format(" ({}:{})\nLast command: {}\n",
+                          truncpath(file),line,lastcmd);
+    } catch (fmt::format_error &e) {
+    }
+    utils::logmesg(lmp,mesg);
   }
 
 #ifdef LAMMPS_EXCEPTIONS
diff --git a/src/fix.cpp b/src/fix.cpp
index 573d8ae1a1..8cf13f6f1d 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -63,9 +63,10 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
   box_change = NO_BOX_CHANGE;
   thermo_energy = 0;
   thermo_virial = 0;
+  energy_global_flag = energy_peratom_flag = 0;
+  virial_global_flag = virial_peratom_flag = 0;
+  ecouple_flag = 0;
   rigid_flag = 0;
-  peatom_flag = 0;
-  virial_flag = 0;
   no_change_box = 0;
   time_integrate = 0;
   time_depend = 0;
@@ -150,7 +151,7 @@ void Fix::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
       if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
       else if (strcmp(arg[iarg+1],"yes") == 0) {
-        if (!(THERMO_ENERGY & setmask()))
+        if (energy_global_flag == 0 && energy_peratom_flag == 0)
           error->all(FLERR,"Illegal fix_modify command");
         thermo_energy = 1;
       } else error->all(FLERR,"Illegal fix_modify command");
@@ -159,7 +160,7 @@ void Fix::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
       if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0;
       else if (strcmp(arg[iarg+1],"yes") == 0) {
-        if (virial_flag == 0)
+        if (virial_global_flag == 0 && virial_peratom_flag == 0)
           error->all(FLERR,"Illegal fix_modify command");
         thermo_virial = 1;
       } else error->all(FLERR,"Illegal fix_modify command");
@@ -180,9 +181,12 @@ void Fix::modify_params(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   setup for energy, virial computation
+   setup for peratom energy and global/peratom virial computation
    see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
-   fixes call this if they use ev_tally()
+   fixes call Fix::ev_init() if tally energy and virial values
+   if thermo_energy is not set, energy tallying is disabled
+   if thermo_virial is not set, virial tallying is disabled
+   global energy is tallied separately, output by compute_scalar() method
 ------------------------------------------------------------------------- */
 
 void Fix::ev_setup(int eflag, int vflag)
@@ -191,13 +195,19 @@ void Fix::ev_setup(int eflag, int vflag)
 
   evflag = 1;
 
-  eflag_either = eflag;
-  eflag_global = eflag & ENERGY_GLOBAL;
-  eflag_atom = eflag & ENERGY_ATOM;
+  if (!thermo_energy) eflag_either = eflag_global = eflag_atom = 0;
+  else {
+    eflag_either = eflag;
+    eflag_global = eflag & ENERGY_GLOBAL;
+    eflag_atom = eflag & ENERGY_ATOM;
+  }
 
-  vflag_either = vflag;
-  vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
-  vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
+  if (!thermo_virial) vflag_either = vflag_global = vflag_atom = 0;
+  else {
+    vflag_either = vflag;
+    vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
+    vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
+  }
 
   // reallocate per-atom arrays if necessary
 
@@ -235,24 +245,17 @@ void Fix::ev_setup(int eflag, int vflag)
 }
 
 /* ----------------------------------------------------------------------
-   if thermo_virial is on:
-     setup for virial computation
-     see integrate::ev_set() for values of vflag
-     fixes call this if use v_tally()
-   else: set evflag=0
+   setup for global/peratom virial computation
+   see integrate::ev_set() for values of vflag (0-6)
+   fixes call Fix::v_init() if tally virial values but not energy
+   if thermo_virial is not set, virial tallying is disabled
 ------------------------------------------------------------------------- */
 
 void Fix::v_setup(int vflag)
 {
   int i,n;
 
-  if (!thermo_virial) {
-    evflag = 0;
-    return;
-  }
-
   evflag = 1;
-
   vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
   vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID);
 
@@ -304,7 +307,6 @@ void Fix::ev_tally(int n, int *list, double total, double eng, double *v)
   v_tally(n,list,total,v);
 }
 
-
 /* ----------------------------------------------------------------------
    tally virial into global and per-atom accumulators
    n = # of local owned atoms involved, with local indices in list
diff --git a/src/fix.h b/src/fix.h
index ec951e3bb2..7092b56c8f 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -40,14 +40,18 @@ class Fix : protected Pointers {
   };
 
   bigint next_reneighbor;        // next timestep to force a reneighboring
-  int thermo_energy;             // 1 if fix_modify enabled ThEng, 0 if not
-  int thermo_virial;             // 1 if fix_modify enabled ThVir, 0 if not
   int nevery;                    // how often to call an end_of_step fix
-  int rigid_flag;                // 1 if Fix integrates rigid bodies, 0 if not
-  int peatom_flag;               // 1 if Fix contributes per-atom eng, 0 if not
-  int virial_flag;               // 1 if Fix contributes to virial, 0 if not
+  int thermo_energy;             // 1 if fix_modify energy enabled, 0 if not
+  int thermo_virial;             // 1 if fix_modify virial enabled, 0 if not
+  int energy_global_flag;        // 1 if contributes to global eng
+  int energy_peratom_flag;       // 1 if contributes to peratom eng
+  int virial_global_flag;        // 1 if contributes to global virial
+  int virial_peratom_flag;       // 1 if contributes to peratom virial
+  int ecouple_flag;              // 1 if thermostat fix outputs cumulative
+                                 //      reservoir energy via compute_scalar()
+  int time_integrate;            // 1 if performs time integration, 0 if no
+  int rigid_flag;                // 1 if integrates rigid bodies, 0 if not
   int no_change_box;             // 1 if cannot swap ortho <-> triclinic
-  int time_integrate;            // 1 if fix performs time integration, 0 if no
   int time_depend;               // 1 if requires continuous timestepping
   int create_attribute;          // 1 if fix stores attributes that need
                                  //      setting when a new atom is created
@@ -99,8 +103,8 @@ class Fix : protected Pointers {
   int comm_reverse;              // size of reverse communication (0 if none)
   int comm_border;               // size of border communication (0 if none)
 
-  double virial[6];              // accumulated virial
-  double *eatom,**vatom;         // accumulated per-atom energy/virial
+  double virial[6];              // virial for this timestep
+  double *eatom,**vatom;         // per-atom energy/virial for this timestep
 
   int centroidstressflag;        // centroid stress compared to two-body stress
                                  // CENTROID_SAME = same as two-body stress
@@ -239,11 +243,17 @@ class Fix : protected Pointers {
   int dynamic;    // recount atoms for temperature computes
 
   void ev_init(int eflag, int vflag) {
-    if (eflag||vflag) ev_setup(eflag, vflag);
-    else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0;
+    if ((eflag && thermo_energy) || (vflag && thermo_virial)) ev_setup(eflag, vflag);
+    else evflag = eflag_either = eflag_global = eflag_atom =
+         vflag_either = vflag_global = vflag_atom = 0;
   }
   void ev_setup(int, int);
   void ev_tally(int, int *, double, double, double *);
+
+  void v_init(int vflag) {
+    if (vflag && thermo_virial) v_setup(vflag);
+    else evflag = vflag_either = vflag_global = vflag_atom = 0;
+  }
   void v_setup(int);
   void v_tally(int, int *, double, double *);
   void v_tally(int, double *);
@@ -263,19 +273,18 @@ namespace FixConst {
     FINAL_INTEGRATE =         1<<8,
     END_OF_STEP =             1<<9,
     POST_RUN =                1<<10,
-    THERMO_ENERGY =           1<<11,
-    INITIAL_INTEGRATE_RESPA = 1<<12,
-    POST_INTEGRATE_RESPA =    1<<13,
-    PRE_FORCE_RESPA =         1<<14,
-    POST_FORCE_RESPA =        1<<15,
-    FINAL_INTEGRATE_RESPA =   1<<16,
-    MIN_PRE_EXCHANGE =        1<<17,
-    MIN_PRE_NEIGHBOR =        1<<18,
-    MIN_POST_NEIGHBOR =       1<<19,
-    MIN_PRE_FORCE =           1<<20,
-    MIN_PRE_REVERSE =         1<<21,
-    MIN_POST_FORCE =          1<<22,
-    MIN_ENERGY =              1<<23
+    INITIAL_INTEGRATE_RESPA = 1<<11,
+    POST_INTEGRATE_RESPA =    1<<12,
+    PRE_FORCE_RESPA =         1<<13,
+    POST_FORCE_RESPA =        1<<14,
+    FINAL_INTEGRATE_RESPA =   1<<15,
+    MIN_PRE_EXCHANGE =        1<<16,
+    MIN_PRE_NEIGHBOR =        1<<17,
+    MIN_POST_NEIGHBOR =       1<<18,
+    MIN_PRE_FORCE =           1<<19,
+    MIN_PRE_REVERSE =         1<<20,
+    MIN_POST_FORCE =          1<<21,
+    MIN_ENERGY =              1<<22
   };
 }
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 657323802d..c09b6481f6 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -12,26 +12,26 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_adapt.h"
-#include <cstring>
+
 #include "atom.h"
 #include "bond.h"
 #include "domain.h"
-#include "update.h"
-#include "group.h"
-#include "modify.h"
-#include "force.h"
-#include "pair.h"
-#include "pair_hybrid.h"
-#include "kspace.h"
+#include "error.h"
 #include "fix_store.h"
+#include "force.h"
+#include "group.h"
 #include "input.h"
-#include "variable.h"
-#include "respa.h"
+#include "kspace.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
-
+#include "modify.h"
+#include "pair.h"
+#include "pair_hybrid.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -91,21 +91,15 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
     if (strcmp(arg[iarg],"pair") == 0) {
       if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt command");
       adapt[nadapt].which = PAIR;
-      int n = strlen(arg[iarg+1]) + 1;
-      adapt[nadapt].pstyle = new char[n];
-      strcpy(adapt[nadapt].pstyle,arg[iarg+1]);
-      n = strlen(arg[iarg+2]) + 1;
-      adapt[nadapt].pparam = new char[n];
       adapt[nadapt].pair = nullptr;
-      strcpy(adapt[nadapt].pparam,arg[iarg+2]);
+      adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]);
+      adapt[nadapt].pparam = utils::strdup(arg[iarg+2]);
       utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes,
                     adapt[nadapt].ilo,adapt[nadapt].ihi,error);
       utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes,
                     adapt[nadapt].jlo,adapt[nadapt].jhi,error);
-      if (strstr(arg[iarg+5],"v_") == arg[iarg+5]) {
-        n = strlen(&arg[iarg+5][2]) + 1;
-        adapt[nadapt].var = new char[n];
-        strcpy(adapt[nadapt].var,&arg[iarg+5][2]);
+      if (utils::strmatch(arg[iarg+5],"^v_")) {
+        adapt[nadapt].var = utils::strdup(arg[iarg+5]+2);
       } else error->all(FLERR,"Illegal fix adapt command");
       nadapt++;
       iarg += 6;
@@ -113,19 +107,13 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
     } else if (strcmp(arg[iarg],"bond") == 0) {
       if (iarg+5 > narg) error->all(FLERR, "Illegal fix adapt command");
       adapt[nadapt].which = BOND;
-      int n = strlen(arg[iarg+1]) + 1;
-      adapt[nadapt].bstyle = new char[n];
-      strcpy(adapt[nadapt].bstyle,arg[iarg+1]);
-      n = strlen(arg[iarg+2]) + 1;
-      adapt[nadapt].bparam = new char[n];
       adapt[nadapt].bond = nullptr;
-      strcpy(adapt[nadapt].bparam,arg[iarg+2]);
+      adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]);
+      adapt[nadapt].bparam = utils::strdup(arg[iarg+2]);
       utils::bounds(FLERR,arg[iarg+3],1,atom->nbondtypes,
                     adapt[nadapt].ilo,adapt[nadapt].ihi,error);
-      if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) {
-        n = strlen(&arg[iarg+4][2]) + 1;
-        adapt[nadapt].var = new char[n];
-        strcpy(adapt[nadapt].var,&arg[iarg+4][2]);
+      if (utils::strmatch(arg[iarg+4],"^v_")) {
+        adapt[nadapt].var = utils::strdup(arg[iarg+4]+2);
       } else error->all(FLERR,"Illegal fix adapt command");
       nadapt++;
       iarg += 5;
@@ -133,10 +121,8 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
     } else if (strcmp(arg[iarg],"kspace") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command");
       adapt[nadapt].which = KSPACE;
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        adapt[nadapt].var = new char[n];
-        strcpy(adapt[nadapt].var,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        adapt[nadapt].var = utils::strdup(arg[iarg+1]+2);
       } else error->all(FLERR,"Illegal fix adapt command");
       nadapt++;
       iarg += 2;
@@ -154,10 +140,8 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
         adapt[nadapt].aparam = CHARGE;
         chgflag = 1;
       } else error->all(FLERR,"Illegal fix adapt command");
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        adapt[nadapt].var = new char[n];
-        strcpy(adapt[nadapt].var,&arg[iarg+2][2]);
+      if (utils::strmatch(arg[iarg+2],"^v_")) {
+        adapt[nadapt].var = utils::strdup(arg[iarg+2]+2);
       } else error->all(FLERR,"Illegal fix adapt command");
       nadapt++;
       iarg += 3;
@@ -268,8 +252,7 @@ void FixAdapt::post_constructor()
 
   if (diamflag && atom->radius_flag) {
     std::string fixcmd = id + std::string("_FIX_STORE_DIAM");
-    id_fix_diam = new char[fixcmd.size()+1];
-    strcpy(id_fix_diam,fixcmd.c_str());
+    id_fix_diam = utils::strdup(fixcmd);
     fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
     modify->add_fix(fixcmd);
     fix_diam = (FixStore *) modify->fix[modify->nfix-1];
@@ -290,8 +273,7 @@ void FixAdapt::post_constructor()
 
   if (chgflag && atom->q_flag) {
     std::string fixcmd = id + std::string("_FIX_STORE_CHG");
-    id_fix_chg = new char[fixcmd.size()+1];
-    strcpy(id_fix_chg,fixcmd.c_str());
+    id_fix_chg = utils::strdup(fixcmd);
     fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
     modify->add_fix(fixcmd);
     fix_chg = (FixStore *) modify->fix[modify->nfix-1];
@@ -346,10 +328,7 @@ void FixAdapt::init()
       //   strip it for pstyle arg to pair_match() and set nsub = N
       // this should work for appended suffixes as well
 
-      int n = strlen(ad->pstyle) + 1;
-      char *pstyle = new char[n];
-      strcpy(pstyle,ad->pstyle);
-
+      char *pstyle = utils::strdup(ad->pstyle);
       char *cptr;
       int nsub = 0;
       if ((cptr = strchr(pstyle,':'))) {
@@ -399,10 +378,7 @@ void FixAdapt::init()
       ad->bond = nullptr;
       anybond = 1;
 
-      int n = strlen(ad->bstyle) + 1;
-      char *bstyle = new char[n];
-      strcpy(bstyle,ad->bstyle);
-
+      char *bstyle = utils::strdup(ad->bstyle);
       if (lmp->suffix_enable) {
         int len = 2 + strlen(bstyle) + strlen(lmp->suffix);
         char *bsuffix = new char[len];
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index 881f77c05c..07031a40a4 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -36,8 +36,8 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
 
 FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  xstr(nullptr), ystr(nullptr), zstr(nullptr), estr(nullptr), idregion(nullptr), sforce(nullptr)
-
+  xstr(nullptr), ystr(nullptr), zstr(nullptr), estr(nullptr),
+  idregion(nullptr), sforce(nullptr)
 {
   if (narg < 6) error->all(FLERR,"Illegal fix addforce command");
 
@@ -48,32 +48,27 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
+  energy_global_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
-  virial_flag = 1;
 
   xstr = ystr = zstr = nullptr;
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    xstr = new char[n];
-    strcpy(xstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    xstr = utils::strdup(arg[3]+2);
   } else {
     xvalue = utils::numeric(FLERR,arg[3],false,lmp);
     xstyle = CONSTANT;
   }
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(&arg[4][2]) + 1;
-    ystr = new char[n];
-    strcpy(ystr,&arg[4][2]);
+  if (utils::strmatch(arg[4],"^v_")) {
+    ystr = utils::strdup(arg[4]+2);
   } else {
     yvalue = utils::numeric(FLERR,arg[4],false,lmp);
     ystyle = CONSTANT;
   }
-  if (strstr(arg[5],"v_") == arg[5]) {
-    int n = strlen(&arg[5][2]) + 1;
-    zstr = new char[n];
-    strcpy(zstr,&arg[5][2]);
+  if (utils::strmatch(arg[5],"^v_")) {
+    zstr = utils::strdup(arg[5]+2);
   } else {
     zvalue = utils::numeric(FLERR,arg[5],false,lmp);
     zstyle = CONSTANT;
@@ -88,7 +83,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   while (iarg < narg) {
     if (strcmp(arg[iarg],"every") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command");
-      nevery = atoi(arg[iarg+1]);
+      nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (nevery <= 0) error->all(FLERR,"Illegal fix addforce command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"region") == 0) {
@@ -96,16 +91,12 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix addforce does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"energy") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        estr = new char[n];
-        strcpy(estr,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        estr = utils::strdup(arg[iarg+1]+2);
       } else error->all(FLERR,"Illegal fix addforce command");
       iarg += 2;
     } else error->all(FLERR,"Illegal fix addforce command");
@@ -138,7 +129,6 @@ int FixAddForce::setmask()
 
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
@@ -242,10 +232,9 @@ void FixAddForce::post_force(int vflag)
 
   if (update->ntimestep % nevery) return;
 
-  // energy and virial setup
+  // virial setup
 
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   if (lmp->kokkos)
     atom->sync_modify(Host, (unsigned int) (F_MASK | MASK_MASK),
@@ -352,7 +341,7 @@ void FixAddForce::post_force(int vflag)
           v[3] = xstyle ? xvalue*unwrap[1] : 0.0;
           v[4] = xstyle ? xvalue*unwrap[2] : 0.0;
           v[5] = ystyle ? yvalue*unwrap[2] : 0.0;
-          v_tally(i, v);
+          v_tally(i,v);
         }
       }
     }
diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index 7d67744a5c..affdf001f9 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -13,6 +13,7 @@
 
 #include "fix_ave_atom.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "compute.h"
 #include "error.h"
@@ -27,10 +28,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{X,V,F,COMPUTE,FIX,VARIABLE};
-
-#define INVOKED_PERATOM 8
-
 /* ---------------------------------------------------------------------- */
 
 FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
@@ -67,60 +64,46 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
     ids[i] = nullptr;
 
     if (strcmp(arg[i],"x") == 0) {
-      which[i] = X;
+      which[i] = ArgInfo::X;
       argindex[i] = 0;
     } else if (strcmp(arg[i],"y") == 0) {
-      which[i] = X;
+      which[i] = ArgInfo::X;
       argindex[i] = 1;
     } else if (strcmp(arg[i],"z") == 0) {
-      which[i] = X;
+      which[i] = ArgInfo::X;
       argindex[i] = 2;
 
     } else if (strcmp(arg[i],"vx") == 0) {
-      which[i] = V;
+      which[i] = ArgInfo::V;
       argindex[i] = 0;
     } else if (strcmp(arg[i],"vy") == 0) {
-      which[i] = V;
+      which[i] = ArgInfo::V;
       argindex[i] = 1;
     } else if (strcmp(arg[i],"vz") == 0) {
-      which[i] = V;
+      which[i] = ArgInfo::V;
       argindex[i] = 2;
 
     } else if (strcmp(arg[i],"fx") == 0) {
-      which[i] = F;
+      which[i] = ArgInfo::F;
       argindex[i] = 0;
     } else if (strcmp(arg[i],"fy") == 0) {
-      which[i] = F;
+      which[i] = ArgInfo::F;
       argindex[i] = 1;
     } else if (strcmp(arg[i],"fz") == 0) {
-      which[i] = F;
+      which[i] = ArgInfo::F;
       argindex[i] = 2;
 
-    } else if (strncmp(arg[i],"c_",2) == 0 ||
-               strncmp(arg[i],"f_",2) == 0 ||
-               strncmp(arg[i],"v_",2) == 0) {
-      if (arg[i][0] == 'c') which[i] = COMPUTE;
-      else if (arg[i][0] == 'f') which[i] = FIX;
-      else if (arg[i][0] == 'v') which[i] = VARIABLE;
+    } else {
+      ArgInfo argi(arg[i]);
 
-      int n = strlen(arg[i]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[i][2]);
+      which[i] = argi.get_type();
+      argindex[i] = argi.get_index1();
+      ids[i] = argi.copy_name();
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal fix ave/atom command");
-        argindex[i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[i] = 0;
-
-      n = strlen(suffix) + 1;
-      ids[i] = new char[n];
-      strcpy(ids[i],suffix);
-      delete [] suffix;
-
-    } else error->all(FLERR,"Illegal fix ave/atom command");
+      if ((which[i] == ArgInfo::UNKNOWN) || (which[i] == ArgInfo::NONE)
+        || (argi.get_dim() > 1))
+        error->all(FLERR,"Illegal fix ave/atom command");
+    }
   }
 
   // if wildcard expansion occurred, free earg memory from exapnd_args()
@@ -139,7 +122,7 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix ave/atom command");
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/atom does not exist");
@@ -157,7 +140,7 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
           argindex[i] > modify->compute[icompute]->size_peratom_cols)
         error->all(FLERR,"Fix ave/atom compute array is accessed out-of-range");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/atom does not exist");
@@ -175,7 +158,7 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix ave/atom not computed at compatible time");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/atom does not exist");
@@ -248,19 +231,19 @@ void FixAveAtom::init()
   // set indices and check validity of all computes,fixes,variables
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/atom does not exist");
       value2index[m] = icompute;
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/atom does not exist");
       value2index[m] = ifix;
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[m]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/atom does not exist");
@@ -322,28 +305,28 @@ void FixAveAtom::end_of_step()
     n = value2index[m];
     j = argindex[m];
 
-    if (which[m] == X) {
+    if (which[m] == ArgInfo::X) {
       double **x = atom->x;
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) array[i][m] += x[i][j];
 
-    } else if (which[m] == V) {
+    } else if (which[m] == ArgInfo::V) {
       double **v = atom->v;
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) array[i][m] += v[i][j];
 
-    } else if (which[m] == F) {
+    } else if (which[m] == ArgInfo::F) {
       double **f = atom->f;
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) array[i][m] += f[i][j];
 
     // invoke compute if not previously invoked
 
-    } else if (which[m] == COMPUTE) {
+    } else if (which[m] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[n];
-      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute->compute_peratom();
-        compute->invoked_flag |= INVOKED_PERATOM;
+        compute->invoked_flag |= Compute::INVOKED_PERATOM;
       }
 
       if (j == 0) {
@@ -359,7 +342,7 @@ void FixAveAtom::end_of_step()
 
     // access fix fields, guaranteed to be ready
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       if (j == 0) {
         double *fix_vector = modify->fix[n]->vector_atom;
         for (i = 0; i < nlocal; i++)
@@ -374,7 +357,7 @@ void FixAveAtom::end_of_step()
     // evaluate atom-style variable
     // final argument = 1 sums result to array
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       if (array) input->variable->compute_atom(n,igroup,&array[0][m],nvalues,1);
       else input->variable->compute_atom(n,igroup,nullptr,nvalues,1);
     }
@@ -391,7 +374,7 @@ void FixAveAtom::end_of_step()
   }
 
   irepeat = 0;
-  nvalid = ntimestep+peratom_freq - (nrepeat-1)*nevery;
+  nvalid = ntimestep+peratom_freq - ((bigint)nrepeat-1)*nevery;
   modify->addstep_compute(nvalid);
 
   if (array == nullptr) return;
@@ -411,7 +394,7 @@ void FixAveAtom::end_of_step()
 double FixAveAtom::memory_usage()
 {
   double bytes;
-  bytes = atom->nmax*nvalues * sizeof(double);
+  bytes = (double)atom->nmax*nvalues * sizeof(double);
   return bytes;
 }
 
@@ -469,7 +452,7 @@ bigint FixAveAtom::nextvalid()
   if (nvalid-peratom_freq == update->ntimestep && nrepeat == 1)
     nvalid = update->ntimestep;
   else
-    nvalid -= (nrepeat-1)*nevery;
+    nvalid -= ((bigint)nrepeat-1)*nevery;
   if (nvalid < update->ntimestep) nvalid += peratom_freq;
   return nvalid;
 }
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index d8b5b3e48d..3b612aeb73 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -13,33 +13,31 @@
 
 #include "fix_ave_chunk.h"
 
+#include "arg_info.h"
+#include "atom.h"
+#include "comm.h"
+#include "compute.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "input.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
 
 #include <cstring>
 #include <unistd.h>
-#include "atom.h"
-#include "update.h"
-#include "force.h"
-#include "domain.h"
-#include "modify.h"
-#include "compute.h"
-#include "compute_chunk_atom.h"
-#include "input.h"
-#include "variable.h"
-#include "memory.h"
-#include "error.h"
-
-
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{V,F,DENSITY_NUMBER,DENSITY_MASS,MASS,TEMPERATURE,COMPUTE,FIX,VARIABLE};
 enum{SCALAR,VECTOR};
 enum{SAMPLE,ALL};
 enum{NOSCALE,ATOM};
 enum{ONE,RUNNING,WINDOW};
 
-#define INVOKED_PERATOM 8
 
 /* ---------------------------------------------------------------------- */
 
@@ -55,8 +53,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 7) error->all(FLERR,"Illegal fix ave/chunk command");
 
-  MPI_Comm_rank(world,&me);
-
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
   nrepeat = utils::inumeric(FLERR,arg[4],false,lmp);
   nfreq = utils::inumeric(FLERR,arg[5],false,lmp);
@@ -68,6 +64,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   global_freq = nfreq;
   no_change_box = 1;
 
+  char * group = arg[1];
+
   // expand args if any have wildcard character "*"
 
   int expand = 0;
@@ -91,67 +89,53 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
     ids[nvalues] = nullptr;
 
     if (strcmp(arg[iarg],"vx") == 0) {
-      which[nvalues] = V;
+      which[nvalues] = ArgInfo::V;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"vy") == 0) {
-      which[nvalues] = V;
+      which[nvalues] = ArgInfo::V;
       argindex[nvalues++] = 1;
     } else if (strcmp(arg[iarg],"vz") == 0) {
-      which[nvalues] = V;
+      which[nvalues] = ArgInfo::V;
       argindex[nvalues++] = 2;
 
     } else if (strcmp(arg[iarg],"fx") == 0) {
-      which[nvalues] = F;
+      which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"fy") == 0) {
-      which[nvalues] = F;
+      which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 1;
     } else if (strcmp(arg[iarg],"fz") == 0) {
-      which[nvalues] = F;
+      which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 2;
 
     } else if (strcmp(arg[iarg],"density/number") == 0) {
       densityflag = 1;
-      which[nvalues] = DENSITY_NUMBER;
+      which[nvalues] = ArgInfo::DENSITY_NUMBER;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"density/mass") == 0) {
       densityflag = 1;
-      which[nvalues] = DENSITY_MASS;
+      which[nvalues] = ArgInfo::DENSITY_MASS;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"mass") == 0) {
-      which[nvalues] = MASS;
+      which[nvalues] = ArgInfo::MASS;
       argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"temp") == 0) {
-      which[nvalues] = TEMPERATURE;
+      which[nvalues] = ArgInfo::TEMPERATURE;
       argindex[nvalues++] = 0;
 
-    } else if (strncmp(arg[iarg],"c_",2) == 0 ||
-               strncmp(arg[iarg],"f_",2) == 0 ||
-               strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+    } else {
+      ArgInfo argi(arg[iarg]);
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+      if (argi.get_type() == ArgInfo::NONE) break;
+      if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
+        error->all(FLERR,"Invalid fix ave/chunk command");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal fix ave/chunk command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
+      which[nvalues] = argi.get_type();
+      argindex[nvalues] = argi.get_index1();
+      ids[nvalues] = argi.copy_name();
 
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
       nvalues++;
-      delete [] suffix;
-
-    } else break;
-
+    }
     iarg++;
   }
 
@@ -223,7 +207,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"file") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
-      if (me == 0) {
+      if (comm->me == 0) {
         fp = fopen(arg[iarg+1],"w");
         if (fp == nullptr)
           error->one(FLERR,fmt::format("Cannot open fix ave/chunk file {}: {}",
@@ -286,7 +270,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   }
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
@@ -305,7 +289,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix ave/chunk compute vector is accessed out-of-range");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
@@ -320,7 +304,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
                    "Fix ave/chunk fix does not calculate a per-atom array");
       if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
         error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range");
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/chunk does not exist");
@@ -345,11 +329,11 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // print file comment lines
 
-  if (fp && me == 0) {
+  if (fp && comm->me == 0) {
     clearerr(fp);
     if (title1) fprintf(fp,"%s\n",title1);
     else fprintf(fp,"# Chunk-averaged data for fix %s and group %s\n",
-                 id,arg[1]);
+                 id, group);
     if (title2) fprintf(fp,"%s\n",title2);
     else fprintf(fp,"# Timestep Number-of-chunks Total-count\n");
     if (title3) fprintf(fp,"%s\n",title3);
@@ -440,7 +424,7 @@ FixAveChunk::~FixAveChunk()
   delete [] ids;
   delete [] value2index;
 
-  if (fp && me == 0) fclose(fp);
+  if (fp && comm->me == 0) fclose(fp);
 
   memory->destroy(varatom);
   memory->destroy(count_one);
@@ -515,13 +499,13 @@ void FixAveChunk::init()
   }
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
       value2index[m] = icompute;
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
@@ -531,7 +515,7 @@ void FixAveChunk::init()
         error->all(FLERR,
                    "Fix for fix ave/chunk not computed at compatible time");
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[m]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/chunk does not exist");
@@ -600,7 +584,7 @@ void FixAveChunk::end_of_step()
     }
     allocate();
     if (nrepeat > 1 && ave == ONE)
-      cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+      cchunk->lock(this,ntimestep,ntimestep+((bigint)nrepeat-1)*nevery);
     else if ((ave == RUNNING || ave == WINDOW) && !lockforever) {
       cchunk->lock(this,update->ntimestep,-1);
       lockforever = 1;
@@ -657,9 +641,9 @@ void FixAveChunk::end_of_step()
 
     // V,F adds velocities,forces to values
 
-    if (which[m] == V || which[m] == F) {
+    if (which[m] == ArgInfo::V || which[m] == ArgInfo::F) {
       double **attribute;
-      if (which[m] == V) attribute = atom->v;
+      if (which[m] == ArgInfo::V) attribute = atom->v;
       else attribute = atom->f;
 
       for (i = 0; i < nlocal; i++)
@@ -670,7 +654,7 @@ void FixAveChunk::end_of_step()
 
     // DENSITY_NUMBER adds 1 to values
 
-    } else if (which[m] == DENSITY_NUMBER) {
+    } else if (which[m] == ArgInfo::DENSITY_NUMBER) {
 
       for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit && ichunk[i] > 0) {
@@ -680,7 +664,8 @@ void FixAveChunk::end_of_step()
 
     // DENSITY_MASS or MASS adds mass to values
 
-    } else if (which[m] == DENSITY_MASS || which[m] == MASS) {
+    } else if ((which[m] == ArgInfo::DENSITY_MASS)
+               || (which[m] == ArgInfo::MASS)) {
       int *type = atom->type;
       double *mass = atom->mass;
       double *rmass = atom->rmass;
@@ -702,7 +687,7 @@ void FixAveChunk::end_of_step()
     // TEMPERATURE adds KE to values
     // subtract and restore velocity bias if requested
 
-    } else if (which[m] == TEMPERATURE) {
+    } else if (which[m] == ArgInfo::TEMPERATURE) {
 
       if (biasflag) {
         if (tbias->invoked_scalar != ntimestep) tbias->compute_scalar();
@@ -736,11 +721,11 @@ void FixAveChunk::end_of_step()
     // COMPUTE adds its scalar or vector component to values
     // invoke compute if not previously invoked
 
-    } else if (which[m] == COMPUTE) {
+    } else if (which[m] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[n];
-      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute->compute_peratom();
-        compute->invoked_flag |= INVOKED_PERATOM;
+        compute->invoked_flag |= Compute::INVOKED_PERATOM;
       }
       double *vector = compute->vector_atom;
       double **array = compute->array_atom;
@@ -756,7 +741,7 @@ void FixAveChunk::end_of_step()
     // FIX adds its scalar or vector component to values
     // access fix fields, guaranteed to be ready
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       double *vector = modify->fix[n]->vector_atom;
       double **array = modify->fix[n]->array_atom;
       int jm1 = j - 1;
@@ -771,7 +756,7 @@ void FixAveChunk::end_of_step()
     // VARIABLE adds its per-atom quantities to values
     // evaluate atom-style variable
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       if (atom->nmax > maxvar) {
         maxvar = atom->nmax;
         memory->destroy(varatom);
@@ -825,14 +810,14 @@ void FixAveChunk::end_of_step()
     for (m = 0; m < nchunk; m++) {
       if (count_many[m] > 0.0)
         for (j = 0; j < nvalues; j++) {
-          if (which[j] == TEMPERATURE) {
+          if (which[j] == ArgInfo::TEMPERATURE) {
             values_many[m][j] += mvv2e*values_one[m][j] /
               ((cdof + adof*count_many[m]) * boltz);
-          } else if (which[j] == DENSITY_NUMBER) {
+          } else if (which[j] == ArgInfo::DENSITY_NUMBER) {
             if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar;
             else values_one[m][j] /= chunk_volume_vec[m];
             values_many[m][j] += values_one[m][j];
-          } else if (which[j] == DENSITY_MASS) {
+          } else if (which[j] == ArgInfo::DENSITY_MASS) {
             if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar;
             else values_one[m][j] /= chunk_volume_vec[m];
             values_many[m][j] += mv2d*values_one[m][j];
@@ -857,7 +842,7 @@ void FixAveChunk::end_of_step()
   }
 
   irepeat = 0;
-  nvalid = ntimestep+nfreq - (nrepeat-1)*nevery;
+  nvalid = ntimestep+nfreq - ((bigint)nrepeat-1)*nevery;
   modify->addstep_compute(nvalid);
 
   // unlock compute chunk/atom at end of Nfreq epoch
@@ -895,13 +880,13 @@ void FixAveChunk::end_of_step()
     for (m = 0; m < nchunk; m++) {
       if (count_sum[m] > 0.0)
         for (j = 0; j < nvalues; j++) {
-          if (which[j] == TEMPERATURE) {
+          if (which[j] == ArgInfo::TEMPERATURE) {
             values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz);
-          } else if (which[j] == DENSITY_NUMBER) {
+          } else if (which[j] == ArgInfo::DENSITY_NUMBER) {
             if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar;
             else values_sum[m][j] /= chunk_volume_vec[m];
             values_sum[m][j] /= repeat;
-          } else if (which[j] == DENSITY_MASS) {
+          } else if (which[j] == ArgInfo::DENSITY_MASS) {
             if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar;
             else values_sum[m][j] /= chunk_volume_vec[m];
             values_sum[m][j] *= mv2d/repeat;
@@ -965,7 +950,7 @@ void FixAveChunk::end_of_step()
 
   // output result to file
 
-  if (fp && me == 0) {
+  if (fp && comm->me == 0) {
     clearerr(fp);
     if (overwrite) fseek(fp,filepos,SEEK_SET);
     double count = 0.0;
@@ -1136,7 +1121,7 @@ bigint FixAveChunk::nextvalid()
   if (nvalid-nfreq == update->ntimestep && nrepeat == 1)
     nvalid = update->ntimestep;
   else
-    nvalid -= (nrepeat-1)*nevery;
+    nvalid -= ((bigint)nrepeat-1)*nevery;
   if (nvalid < update->ntimestep) nvalid += nfreq;
   return nvalid;
 }
@@ -1147,10 +1132,10 @@ bigint FixAveChunk::nextvalid()
 
 double FixAveChunk::memory_usage()
 {
-  double bytes = maxvar * sizeof(double);         // varatom
-  bytes += 4*maxchunk * sizeof(double);           // count one,many,sum,total
-  bytes += nvalues*maxchunk * sizeof(double);     // values one,many,sum,total
-  bytes += nwindow*maxchunk * sizeof(double);          // count_list
-  bytes += nwindow*maxchunk*nvalues * sizeof(double);  // values_list
+  double bytes = (double)maxvar * sizeof(double);         // varatom
+  bytes += (double)4*maxchunk * sizeof(double);           // count one,many,sum,total
+  bytes += (double)nvalues*maxchunk * sizeof(double);     // values one,many,sum,total
+  bytes += (double)nwindow*maxchunk * sizeof(double);          // count_list
+  bytes += (double)nwindow*maxchunk*nvalues * sizeof(double);  // values_list
   return bytes;
 }
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index dac5761ae8..debab13165 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -36,7 +36,7 @@ class FixAveChunk : public Fix {
   double memory_usage();
 
  private:
-  int me,nvalues;
+  int nvalues;
   int nrepeat,nfreq,irepeat;
   int normflag,scaleflag,overwrite,biasflag,colextra;
   bigint nvalid,nvalid_last;
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 833965e7bc..efd06a182a 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -19,6 +19,7 @@
 
 #include "fix_ave_correlate.h"
 
+#include "arg_info.h"
 #include "compute.h"
 #include "error.h"
 #include "input.h"
@@ -33,14 +34,9 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{COMPUTE,FIX,VARIABLE};
 enum{ONE,RUNNING};
 enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-
 /* ---------------------------------------------------------------------- */
 
 FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
@@ -77,33 +73,18 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
 
   int iarg = 0;
   while (iarg < nargnew) {
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-        strncmp(arg[iarg],"f_",2) == 0 ||
-        strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+    ArgInfo argi(arg[iarg]);
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+    if (argi.get_type() == ArgInfo::NONE) break;
+    if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
+      error->all(FLERR,"Invalid fix ave/correlate command");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal fix ave/correlate command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
+    which[nvalues] = argi.get_type();
+    argindex[nvalues] = argi.get_index1();
+    ids[nvalues] = argi.copy_name();
 
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
-      delete [] suffix;
-
-      nvalues++;
-      iarg++;
-    } else break;
+    nvalues++;
+    iarg++;
   }
 
   // optional args
@@ -192,7 +173,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
     error->all(FLERR,"Illegal fix ave/correlate command");
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/correlate does not exist");
@@ -206,7 +187,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
         error->all(FLERR,"Fix ave/correlate compute vector "
                    "is accessed out-of-range");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/correlate does not exist");
@@ -221,7 +202,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
         error->all(FLERR,"Fix for fix ave/correlate "
                    "not computed at compatible time");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/correlate does not exist");
@@ -367,19 +348,19 @@ void FixAveCorrelate::init()
   // set current indices for all computes,fixes,variables
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/correlate does not exist");
       value2index[i] = icompute;
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/correlate does not exist");
       value2index[i] = ifix;
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/correlate does not exist");
@@ -438,26 +419,26 @@ void FixAveCorrelate::end_of_step()
 
     // invoke compute if not previously invoked
 
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[m];
 
       if (argindex[i] == 0) {
-        if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
           compute->compute_scalar();
-          compute->invoked_flag |= INVOKED_SCALAR;
+          compute->invoked_flag |= Compute::INVOKED_SCALAR;
         }
         scalar = compute->scalar;
       } else {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         scalar = compute->vector[argindex[i]-1];
       }
 
     // access fix fields, guaranteed to be ready
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       if (argindex[i] == 0)
         scalar = modify->fix[m]->compute_scalar();
       else
@@ -465,7 +446,7 @@ void FixAveCorrelate::end_of_step()
 
     // evaluate equal-style or vector-style variable
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       if (argindex[i] == 0)
         scalar = input->variable->compute_equal(m);
       else {
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index af4a8ba57d..0d82fd6b04 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -13,6 +13,7 @@
 
 #include "fix_ave_histo.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "compute.h"
 #include "error.h"
@@ -28,17 +29,11 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{X,V,F,COMPUTE,FIX,VARIABLE};
 enum{ONE,RUNNING};
 enum{SCALAR,VECTOR,WINDOW};
 enum{DEFAULT,GLOBAL,PERATOM,LOCAL};
 enum{IGNORE,END,EXTRA};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-#define INVOKED_PERATOM 8
-#define INVOKED_LOCAL 16
 
 #define BIG 1.0e20
 /* ---------------------------------------------------------------------- */
@@ -118,67 +113,54 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
 
   for (int i = 0; i < nvalues; i++) {
     if (strcmp(arg[i],"x") == 0) {
-      which[i] = X;
+      which[i] = ArgInfo::X;
       argindex[i] = 0;
       ids[i] = nullptr;
     } else if (strcmp(arg[i],"y") == 0) {
-      which[i] = X;
+      which[i] = ArgInfo::X;
       argindex[i] = 1;
       ids[i] = nullptr;
     } else if (strcmp(arg[i],"z") == 0) {
-      which[i] = X;
+      which[i] = ArgInfo::X;
       argindex[i] = 2;
       ids[i] = nullptr;
 
     } else if (strcmp(arg[i],"vx") == 0) {
-      which[i] = V;
+      which[i] = ArgInfo::V;
       argindex[i] = 0;
       ids[i] = nullptr;
     } else if (strcmp(arg[i],"vy") == 0) {
-      which[i] = V;
+      which[i] = ArgInfo::V;
       argindex[i] = 1;
       ids[i] = nullptr;
     } else if (strcmp(arg[i],"vz") == 0) {
-      which[i] = V;
+      which[i] = ArgInfo::V;
       argindex[i] = 2;
       ids[i] = nullptr;
 
     } else if (strcmp(arg[i],"fx") == 0) {
-      which[i] = F;
+      which[i] = ArgInfo::F;
       argindex[i] = 0;
       ids[i] = nullptr;
     } else if (strcmp(arg[i],"fy") == 0) {
-      which[i] = F;
+      which[i] = ArgInfo::F;
       argindex[i] = 1;
       ids[i] = nullptr;
     } else if (strcmp(arg[i],"fz") == 0) {
-      which[i] = F;
+      which[i] = ArgInfo::F;
       argindex[i] = 2;
       ids[i] = nullptr;
 
-    } else if ((strncmp(arg[i],"c_",2) == 0) ||
-        (strncmp(arg[i],"f_",2) == 0) ||
-        (strncmp(arg[i],"v_",2) == 0)) {
-      if (arg[i][0] == 'c') which[i] = COMPUTE;
-      else if (arg[i][0] == 'f') which[i] = FIX;
-      else if (arg[i][0] == 'v') which[i] = VARIABLE;
+    } else {
+      ArgInfo argi(arg[i]);
 
-      int n = strlen(arg[i]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[i][2]);
+      if (argi.get_type() == ArgInfo::NONE) break;
+      if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
+        error->all(FLERR,"Invalid fix ave/histo command");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal fix ave/histo command");
-        argindex[i] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[i] = 0;
-
-      n = strlen(suffix) + 1;
-      ids[i] = new char[n];
-      strcpy(ids[i],suffix);
-      delete [] suffix;
+      which[i] = argi.get_type();
+      argindex[i] = argi.get_index1();
+      ids[i] = argi.copy_name();
     }
   }
 
@@ -206,10 +188,11 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 0; i < nvalues; i++) {
     kindglobal = kindperatom = kindlocal = 0;
 
-    if (which[i] == X || which[i] == V || which[i] == F) {
+    if ((which[i] == ArgInfo::X) || (which[i] == ArgInfo::V)
+        || (which[i] == ArgInfo::F)) {
       kindperatom = 1;
 
-    } else if (which[i] == COMPUTE) {
+    } else if (which[i] == ArgInfo::COMPUTE) {
       int c_id = modify->find_compute(ids[i]);
       if (c_id < 0) error->all(FLERR,"Fix ave/histo input is invalid compute");
       Compute *compute = modify->compute[c_id];
@@ -219,7 +202,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
       if (compute->peratom_flag) kindperatom = 1;
       if (compute->local_flag) kindlocal = 1;
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int f_id = modify->find_fix(ids[i]);
       if (f_id < 0) error->all(FLERR,"Fix ave/histo input is invalid fix");
       Fix *fix = modify->fix[f_id];
@@ -229,7 +212,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
       if (fix->peratom_flag) kindperatom = 1;
       if (fix->local_flag) kindlocal = 1;
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Fix ave/histo input is invalid variable");
@@ -267,7 +250,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Fix ave/histo cannot input local values in scalar mode");
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE && kind == GLOBAL && mode == SCALAR) {
+    if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@@ -281,7 +264,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix ave/histo compute vector is accessed out-of-range");
 
-    } else if (which[i] == COMPUTE && kind == GLOBAL && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@@ -296,7 +279,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix ave/histo compute array is accessed out-of-range");
 
-    } else if (which[i] == COMPUTE && kind == PERATOM) {
+    } else if (which[i] == ArgInfo::COMPUTE && kind == PERATOM) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@@ -315,7 +298,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix ave/histo compute array is accessed out-of-range");
 
-    } else if (which[i] == COMPUTE && kind == LOCAL) {
+    } else if (which[i] == ArgInfo::COMPUTE && kind == LOCAL) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@@ -334,7 +317,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix ave/histo compute array is accessed out-of-range");
 
-    } else if (which[i] == FIX && kind == GLOBAL && mode == SCALAR) {
+    } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@@ -350,7 +333,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix ave/histo not computed at compatible time");
 
-    } else if (which[i] == FIX && kind == GLOBAL && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@@ -365,7 +348,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix ave/histo not computed at compatible time");
 
-    } else if (which[i] == FIX && kind == PERATOM) {
+    } else if (which[i] == ArgInfo::FIX && kind == PERATOM) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@@ -386,7 +369,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix ave/histo not computed at compatible time");
 
-    } else if (which[i] == FIX && kind == LOCAL) {
+    } else if (which[i] == ArgInfo::FIX && kind == LOCAL) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@@ -406,7 +389,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix ave/histo not computed at compatible time");
 
-    } else if (which[i] == VARIABLE && kind == GLOBAL && mode == SCALAR) {
+    } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL && mode == SCALAR) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/histo does not exist");
@@ -415,7 +398,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
       if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
         error->all(FLERR,"Fix ave/histo variable is not vector-style variable");
 
-    } else if (which[i] == VARIABLE && kind == GLOBAL && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL && mode == VECTOR) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/histo does not exist");
@@ -424,7 +407,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
       if (argindex[i])
         error->all(FLERR,"Fix ave/histo variable cannot be indexed");
 
-    } else if (which[i] == VARIABLE && kind == PERATOM) {
+    } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/histo does not exist");
@@ -551,19 +534,19 @@ void FixAveHisto::init()
   // set current indices for all computes,fixes,variables
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/histo does not exist");
       value2index[i] = icompute;
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/histo does not exist");
       value2index[i] = ifix;
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/histo does not exist");
@@ -624,43 +607,43 @@ void FixAveHisto::end_of_step()
 
     // atom attributes
 
-    if (which[i] == X)
+    if (which[i] == ArgInfo::X)
       bin_atoms(&atom->x[0][j],3);
-    else if (which[i] == V)
+    else if (which[i] == ArgInfo::V)
       bin_atoms(&atom->v[0][j],3);
-    else if (which[i] == F)
+    else if (which[i] == ArgInfo::F)
       bin_atoms(&atom->f[0][j],3);
 
     // invoke compute if not previously invoked
 
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[m];
 
       if (kind == GLOBAL && mode == SCALAR) {
         if (j == 0) {
-          if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+          if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
             compute->compute_scalar();
-            compute->invoked_flag |= INVOKED_SCALAR;
+            compute->invoked_flag |= Compute::INVOKED_SCALAR;
           }
           bin_one(compute->scalar);
         } else {
-          if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+          if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
-            compute->invoked_flag |= INVOKED_VECTOR;
+            compute->invoked_flag |= Compute::INVOKED_VECTOR;
           }
           bin_one(compute->vector[j-1]);
         }
       } else if (kind == GLOBAL && mode == VECTOR) {
         if (j == 0) {
-          if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+          if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
-            compute->invoked_flag |= INVOKED_VECTOR;
+            compute->invoked_flag |= Compute::INVOKED_VECTOR;
           }
           bin_vector(compute->size_vector,compute->vector,1);
         } else {
-          if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+          if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
             compute->compute_array();
-            compute->invoked_flag |= INVOKED_ARRAY;
+            compute->invoked_flag |= Compute::INVOKED_ARRAY;
           }
           if (compute->array)
             bin_vector(compute->size_array_rows,&compute->array[0][j-1],
@@ -668,9 +651,9 @@ void FixAveHisto::end_of_step()
         }
 
       } else if (kind == PERATOM) {
-        if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
           compute->compute_peratom();
-          compute->invoked_flag |= INVOKED_PERATOM;
+          compute->invoked_flag |= Compute::INVOKED_PERATOM;
         }
         if (j == 0)
           bin_atoms(compute->vector_atom,1);
@@ -678,9 +661,9 @@ void FixAveHisto::end_of_step()
           bin_atoms(&compute->array_atom[0][j-1],compute->size_peratom_cols);
 
       } else if (kind == LOCAL) {
-        if (!(compute->invoked_flag & INVOKED_LOCAL)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
           compute->compute_local();
-          compute->invoked_flag |= INVOKED_LOCAL;
+          compute->invoked_flag |= Compute::INVOKED_LOCAL;
         }
         if (j == 0)
           bin_vector(compute->size_local_rows,compute->vector_local,1);
@@ -691,7 +674,7 @@ void FixAveHisto::end_of_step()
 
       // access fix fields, guaranteed to be ready
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
 
       Fix *fix = modify->fix[m];
 
@@ -722,7 +705,7 @@ void FixAveHisto::end_of_step()
 
     // evaluate equal-style or vector-style or atom-style variable
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       if (kind == GLOBAL && mode == SCALAR) {
         if (j == 0) bin_one(input->variable->compute_equal(m));
         else {
@@ -737,7 +720,7 @@ void FixAveHisto::end_of_step()
         int nvec = input->variable->compute_vector(m,&varvec);
         bin_vector(nvec,varvec,1);
 
-      } else if (which[i] == VARIABLE && kind == PERATOM) {
+      } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) {
         if (atom->nmax > maxatom) {
           memory->destroy(vector);
           maxatom = atom->nmax;
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index 61a36819b0..27412cf9ef 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -16,33 +16,28 @@
 ------------------------------------------------------------------------- */
 #include "fix_ave_histo_weight.h"
 
-#include <unistd.h>
-#include "fix.h"
+#include "arg_info.h"
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
 #include "compute.h"
-#include "input.h"
-#include "variable.h"
-#include "memory.h"
 #include "error.h"
+#include "fix.h"
+#include "input.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
+
+#include <unistd.h>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{X,V,F,COMPUTE,FIX,VARIABLE};
 enum{ONE,RUNNING};
 enum{SCALAR,VECTOR,WINDOW};
 enum{DEFAULT,GLOBAL,PERATOM,LOCAL};
 enum{IGNORE,END,EXTRA};
 enum{SINGLE,VALUE};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-#define INVOKED_PERATOM 8
-#define INVOKED_LOCAL 16
-
 #define BIG 1.0e20
 
 /* ---------------------------------------------------------------------- */
@@ -56,34 +51,34 @@ FixAveHistoWeight::FixAveHistoWeight(LAMMPS *lmp, int narg, char **arg) :
 
   // check that length of 2 values is the same
 
-  int size[2];
+  int size[2] = {0,0};
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == X || which[i] == V || which[i] == F) {
+    if (which[i] == ArgInfo::X || which[i] == ArgInfo::V || which[i] == ArgInfo::F) {
       size[i] = atom->nlocal;
-    } else if (which[i] == COMPUTE && kind == GLOBAL && mode == SCALAR) {
+    } else if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) {
       int icompute = modify->find_compute(ids[i]);
       size[i] = modify->compute[icompute]->size_vector;
-    } else if (which[i] == COMPUTE && kind == GLOBAL && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) {
       int icompute = modify->find_compute(ids[i]);
       size[i] = modify->compute[icompute]->size_array_rows;
-    } else if (which[i] == COMPUTE && kind == PERATOM) {
+    } else if (which[i] == ArgInfo::COMPUTE && kind == PERATOM) {
       size[i] = atom->nlocal;
-    } else if (which[i] == COMPUTE && kind == LOCAL) {
+    } else if (which[i] == ArgInfo::COMPUTE && kind == LOCAL) {
       int icompute = modify->find_compute(ids[i]);
       size[i] = modify->compute[icompute]->size_local_rows;
-    } else if (which[i] == FIX && kind == GLOBAL && mode == SCALAR) {
+    } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) {
       int ifix = modify->find_fix(ids[i]);
       size[i] = modify->fix[ifix]->size_vector;
-    } else if (which[i] == FIX && kind == GLOBAL && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) {
       int ifix = modify->find_fix(ids[i]);
       size[i]= modify->fix[ifix]->size_array_rows;
-    } else if (which[i] == FIX && kind == PERATOM) {
+    } else if (which[i] == ArgInfo::FIX && kind == PERATOM) {
       size[i] = atom->nlocal;
-    } else if (which[i] == FIX && kind == LOCAL) {
+    } else if (which[i] == ArgInfo::FIX && kind == LOCAL) {
       int ifix = modify->find_fix(ids[i]);
       size[i] = modify->fix[ifix]->size_local_rows;
-    } else if (which[i] == VARIABLE && kind == PERATOM) {
+    } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) {
       size[i] = atom->nlocal;
     }
   }
@@ -135,58 +130,58 @@ void FixAveHistoWeight::end_of_step()
 
   // atom attributes
 
-  if (which[i] == X) {
+  if (which[i] == ArgInfo::X) {
     weights = &atom->x[0][j];
     stride = 3;
-  } else if (which[i] == V) {
+  } else if (which[i] == ArgInfo::V) {
     weights = &atom->v[0][j];
     stride = 3;
     bin_atoms(&atom->v[0][j],3);
-  } else if (which[i] == F) {
+  } else if (which[i] == ArgInfo::F) {
     weights = &atom->f[0][j];
     stride = 3;
   }
 
   // invoke compute if not previously invoked
 
-  if (which[i] == COMPUTE) {
+  if (which[i] == ArgInfo::COMPUTE) {
 
     Compute *compute = modify->compute[m];
 
     if (kind == GLOBAL && mode == SCALAR) {
       if (j == 0) {
-        if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
           compute->compute_scalar();
-          compute->invoked_flag |= INVOKED_SCALAR;
+          compute->invoked_flag |= Compute::INVOKED_SCALAR;
         }
         weight = compute->scalar;
       } else {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         weight = compute->vector[j-1];
       }
     } else if (kind == GLOBAL && mode == VECTOR) {
       if (j == 0) {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         weights = compute->vector;
         stride = 1;
       } else {
-        if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
-          compute->invoked_flag |= INVOKED_ARRAY;
+          compute->invoked_flag |= Compute::INVOKED_ARRAY;
         }
         if (compute->array) weights = &compute->array[0][j-1];
         stride = compute->size_array_cols;
       }
     } else if (kind == PERATOM) {
-      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute->compute_peratom();
-        compute->invoked_flag |= INVOKED_PERATOM;
+        compute->invoked_flag |= Compute::INVOKED_PERATOM;
       }
       if (j == 0) {
         weights = compute->vector_atom;
@@ -196,9 +191,9 @@ void FixAveHistoWeight::end_of_step()
         stride = compute->size_peratom_cols;
       }
     } else if (kind == LOCAL) {
-      if (!(compute->invoked_flag & INVOKED_LOCAL)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
         compute->compute_local();
-        compute->invoked_flag |= INVOKED_LOCAL;
+        compute->invoked_flag |= Compute::INVOKED_LOCAL;
       }
       if (j == 0) {
         weights = compute->vector_local;
@@ -211,7 +206,7 @@ void FixAveHistoWeight::end_of_step()
 
   // access fix fields, guaranteed to be ready
 
-  } else if (which[i] == FIX) {
+  } else if (which[i] == ArgInfo::FIX) {
 
     Fix *fix = modify->fix[m];
 
@@ -248,10 +243,10 @@ void FixAveHistoWeight::end_of_step()
 
   // evaluate equal-style variable
 
-  } else if (which[i] == VARIABLE && kind == GLOBAL) {
+  } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL) {
     weight = input->variable->compute_equal(m);
 
-  } else if (which[i] == VARIABLE && kind == PERATOM) {
+  } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) {
     if (atom->nmax > maxatom) {
       memory->destroy(vector);
       maxatom = atom->nmax;
@@ -270,43 +265,43 @@ void FixAveHistoWeight::end_of_step()
 
   // atom attributes
 
-  if (which[i] == X && weights != nullptr)
+  if (which[i] == ArgInfo::X && weights != nullptr)
     bin_atoms_weights(&atom->x[0][j],3,weights,stride);
-  else if (which[i] == V && weights != nullptr)
+  else if (which[i] == ArgInfo::V && weights != nullptr)
     bin_atoms_weights(&atom->v[0][j],3,weights,stride);
-  else if (which[i] == F && weights != nullptr)
+  else if (which[i] == ArgInfo::F && weights != nullptr)
     bin_atoms_weights(&atom->f[0][j],3,weights,stride);
 
   // invoke compute if not previously invoked
 
-  if (which[i] == COMPUTE) {
+  if (which[i] == ArgInfo::COMPUTE) {
     Compute *compute = modify->compute[m];
     if (kind == GLOBAL && mode == SCALAR) {
       if (j == 0) {
-        if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
           compute->compute_scalar();
-          compute->invoked_flag |= INVOKED_SCALAR;
+          compute->invoked_flag |= Compute::INVOKED_SCALAR;
         }
         bin_one_weights(compute->scalar,weight);
       } else {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         bin_one_weights(compute->vector[j-1],weight);
       }
     } else if (kind == GLOBAL && mode == VECTOR) {
       if (j == 0) {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         bin_vector_weights(compute->size_vector,compute->vector,1,
                            weights,stride);
       } else {
-        if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
-          compute->invoked_flag |= INVOKED_ARRAY;
+          compute->invoked_flag |= Compute::INVOKED_ARRAY;
         }
         if (compute->array)
           bin_vector_weights(compute->size_array_rows,&compute->array[0][j-1],
@@ -314,9 +309,9 @@ void FixAveHistoWeight::end_of_step()
       }
 
     } else if (kind == PERATOM) {
-      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute->compute_peratom();
-        compute->invoked_flag |= INVOKED_PERATOM;
+        compute->invoked_flag |= Compute::INVOKED_PERATOM;
       }
       if (j == 0)
         bin_atoms_weights(compute->vector_atom,1,weights, stride);
@@ -325,9 +320,9 @@ void FixAveHistoWeight::end_of_step()
                           compute->size_peratom_cols,weights,stride);
 
     } else if (kind == LOCAL) {
-      if (!(compute->invoked_flag & INVOKED_LOCAL)) {
+      if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
         compute->compute_local();
-        compute->invoked_flag |= INVOKED_LOCAL;
+        compute->invoked_flag |= Compute::INVOKED_LOCAL;
       }
       if (j == 0)
         bin_vector_weights(compute->size_local_rows,
@@ -340,7 +335,7 @@ void FixAveHistoWeight::end_of_step()
 
     // access fix fields, guaranteed to be ready
 
-  } else if (which[i] == FIX) {
+  } else if (which[i] == ArgInfo::FIX) {
 
     Fix *fix = modify->fix[m];
 
@@ -377,10 +372,10 @@ void FixAveHistoWeight::end_of_step()
 
     // evaluate equal-style variable
 
-  } else if (which[i] == VARIABLE && kind == GLOBAL) {
+  } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL) {
     bin_one_weights(input->variable->compute_equal(m),weight);
 
-  } else if (which[i] == VARIABLE && kind == PERATOM) {
+  } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) {
     if (atom->nmax > maxatom) {
       memory->destroy(vector);
       maxatom = atom->nmax;
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index f74bb8c3f3..e51c86a5e1 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -17,6 +17,7 @@
 
 #include "fix_ave_time.h"
 
+#include "arg_info.h"
 #include "compute.h"
 #include "error.h"
 #include "input.h"
@@ -31,14 +32,9 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{COMPUTE,FIX,VARIABLE};
 enum{ONE,RUNNING,WINDOW};
 enum{SCALAR,VECTOR};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-
 /* ---------------------------------------------------------------------- */
 
 FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
@@ -100,26 +96,16 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   ids = new char*[nvalues];
 
   for (int i = 0; i < nvalues; i++) {
-    if (arg[i][0] == 'c') which[i] = COMPUTE;
-    else if (arg[i][0] == 'f') which[i] = FIX;
-    else if (arg[i][0] == 'v') which[i] = VARIABLE;
+    ArgInfo argi(arg[i]);
 
-    int n = strlen(arg[i]);
-    char *suffix = new char[n];
-    strcpy(suffix,&arg[i][2]);
+    if ((argi.get_type() == ArgInfo::NONE)
+        || (argi.get_type() == ArgInfo::UNKNOWN)
+        || (argi.get_dim() > 1))
+      error->all(FLERR,"Invalid fix ave/time command");
 
-    char *ptr = strchr(suffix,'[');
-    if (ptr) {
-      if (suffix[strlen(suffix)-1] != ']')
-        error->all(FLERR,"Illegal fix ave/time command");
-      argindex[i] = atoi(ptr+1);
-      *ptr = '\0';
-    } else argindex[i] = 0;
-
-    n = strlen(suffix) + 1;
-    ids[i] = new char[n];
-    strcpy(ids[i],suffix);
-    delete [] suffix;
+    which[i] = argi.get_type();
+    argindex[i] = argi.get_index1();
+    ids[i] = argi.copy_name();
   }
 
   // set off columns now that nvalues is finalized
@@ -145,7 +131,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 0; i < nvalues; i++) {
     varlen[i] = 0;
 
-    if (which[i] == COMPUTE && mode == SCALAR) {
+    if (which[i] == ArgInfo::COMPUTE && mode == SCALAR) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/time does not exist");
@@ -160,7 +146,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (argindex[i] && modify->compute[icompute]->size_vector_variable)
         varlen[i] = 1;
 
-    } else if (which[i] == COMPUTE && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::COMPUTE && mode == VECTOR) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/time does not exist");
@@ -176,7 +162,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (argindex[i] && modify->compute[icompute]->size_array_rows_variable)
         varlen[i] = 1;
 
-    } else if (which[i] == FIX && mode == SCALAR) {
+    } else if (which[i] == ArgInfo::FIX && mode == SCALAR) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/time does not exist");
@@ -192,7 +178,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix ave/time not computed at compatible time");
 
-    } else if (which[i] == FIX && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::FIX && mode == VECTOR) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/time does not exist");
@@ -208,7 +194,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix ave/time not computed at compatible time");
 
-    } else if (which[i] == VARIABLE && mode == SCALAR) {
+    } else if (which[i] == ArgInfo::VARIABLE && mode == SCALAR) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/time does not exist");
@@ -217,7 +203,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
         error->all(FLERR,"Fix ave/time variable is not vector-style variable");
 
-    } else if (which[i] == VARIABLE && mode == VECTOR) {
+    } else if (which[i] == ArgInfo::VARIABLE && mode == VECTOR) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/time does not exist");
@@ -257,7 +243,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   if (any_variable_length &&
       (nrepeat > 1 || ave == RUNNING || ave == WINDOW)) {
     for (int i = 0; i < nvalues; i++)
-      if (varlen[i] && which[i] == COMPUTE) {
+      if (varlen[i] && which[i] == ArgInfo::COMPUTE) {
         int icompute = modify->find_compute(ids[i]);
         modify->compute[icompute]->lock_enable();
       }
@@ -326,17 +312,17 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   if (mode == SCALAR) {
     if (nvalues == 1) {
       scalar_flag = 1;
-      if (which[0] == COMPUTE) {
+      if (which[0] == ArgInfo::COMPUTE) {
         Compute *compute = modify->compute[modify->find_compute(ids[0])];
         if (argindex[0] == 0) extscalar = compute->extscalar;
         else if (compute->extvector >= 0) extscalar = compute->extvector;
         else extscalar = compute->extlist[argindex[0]-1];
-      } else if (which[0] == FIX) {
+      } else if (which[0] == ArgInfo::FIX) {
         Fix *fix = modify->fix[modify->find_fix(ids[0])];
         if (argindex[0] == 0) extscalar = fix->extscalar;
         else if (fix->extvector >= 0) extscalar = fix->extvector;
         else extscalar = fix->extlist[argindex[0]-1];
-      } else if (which[0] == VARIABLE) {
+      } else if (which[0] == ArgInfo::VARIABLE) {
         extscalar = 0;
       }
 
@@ -346,17 +332,17 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       extvector = -1;
       extlist = new int[nvalues];
       for (int i = 0; i < nvalues; i++) {
-        if (which[i] == COMPUTE) {
+        if (which[i] == ArgInfo::COMPUTE) {
           Compute *compute = modify->compute[modify->find_compute(ids[i])];
           if (argindex[i] == 0) extlist[i] = compute->extscalar;
           else if (compute->extvector >= 0) extlist[i] = compute->extvector;
           else extlist[i] = compute->extlist[argindex[i]-1];
-        } else if (which[i] == FIX) {
+        } else if (which[i] == ArgInfo::FIX) {
           Fix *fix = modify->fix[modify->find_fix(ids[i])];
           if (argindex[i] == 0) extlist[i] = fix->extscalar;
           else if (fix->extvector >= 0) extlist[i] = fix->extvector;
           else extlist[i] = fix->extlist[argindex[i]-1];
-        } else if (which[i] == VARIABLE) {
+        } else if (which[i] == ArgInfo::VARIABLE) {
           extlist[i] = 0;
         }
       }
@@ -367,7 +353,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       vector_flag = 1;
       size_vector = nrows;
       if (all_variable_length) size_vector_variable = 1;
-      if (which[0] == COMPUTE) {
+      if (which[0] == ArgInfo::COMPUTE) {
         Compute *compute = modify->compute[modify->find_compute(ids[0])];
         if (argindex[0] == 0) {
           extvector = compute->extvector;
@@ -376,7 +362,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
             for (int i = 0; i < nrows; i++) extlist[i] = compute->extlist[i];
           }
         } else extvector = compute->extarray;
-      } else if (which[0] == FIX) {
+      } else if (which[0] == ArgInfo::FIX) {
         Fix *fix = modify->fix[modify->find_fix(ids[0])];
         if (argindex[0] == 0) {
           extvector = fix->extvector;
@@ -385,7 +371,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
             for (int i = 0; i < nrows; i++) extlist[i] = fix->extlist[i];
           }
         } else extvector = fix->extarray;
-      } else if (which[0] == VARIABLE) {
+      } else if (which[0] == ArgInfo::VARIABLE) {
         extlist = new int[nrows];
         for (int i = 0; i < nrows; i++) extlist[i] = 0;
       }
@@ -397,15 +383,15 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (all_variable_length) size_array_rows_variable = 1;
       int value;
       for (int i = 0; i < nvalues; i++) {
-        if (which[i] == COMPUTE) {
+        if (which[i] == ArgInfo::COMPUTE) {
           Compute *compute = modify->compute[modify->find_compute(ids[i])];
           if (argindex[i] == 0) value = compute->extvector;
           else value = compute->extarray;
-        } else if (which[i] == FIX) {
+        } else if (which[i] == ArgInfo::FIX) {
           Fix *fix = modify->fix[modify->find_fix(ids[i])];
           if (argindex[i] == 0) value = fix->extvector;
           else value = fix->extarray;
-        } else if (which[i] == VARIABLE) {
+        } else if (which[i] == ArgInfo::VARIABLE) {
           value = 0;
         }
         if (value == -1)
@@ -498,17 +484,17 @@ void FixAveTime::init()
   // set current indices for all computes,fixes,variables
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix ave/time does not exist");
       value2index[i] = icompute;
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix ave/time does not exist");
       value2index[i] = ifix;
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix ave/time does not exist");
@@ -583,19 +569,19 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
     // invoke compute if not previously invoked
     // insure no out-of-range access to variable-length compute vector
 
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[m];
 
       if (argindex[i] == 0) {
-        if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
           compute->compute_scalar();
-          compute->invoked_flag |= INVOKED_SCALAR;
+          compute->invoked_flag |= Compute::INVOKED_SCALAR;
         }
         scalar = compute->scalar;
       } else {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         if (varlen[i] && compute->size_vector < argindex[i]) scalar = 0.0;
         else scalar = compute->vector[argindex[i]-1];
@@ -603,7 +589,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
 
     // access fix fields, guaranteed to be ready
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       if (argindex[i] == 0)
         scalar = modify->fix[m]->compute_scalar();
       else
@@ -612,7 +598,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
     // evaluate equal-style or vector-style variable
     // insure no out-of-range access to vector-style variable
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       if (argindex[i] == 0)
         scalar = input->variable->compute_equal(m);
       else {
@@ -740,7 +726,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       bigint ntimestep = update->ntimestep;
       int lockforever_flag = 0;
       for (i = 0; i < nvalues; i++) {
-        if (!varlen[i] || which[i] != COMPUTE) continue;
+        if (!varlen[i] || which[i] != ArgInfo::COMPUTE) continue;
         if (nrepeat > 1 && ave == ONE) {
           Compute *compute = modify->compute[value2index[i]];
           compute->lock(this,ntimestep,ntimestep+static_cast<bigint>(nrepeat-1)*nevery);
@@ -767,22 +753,22 @@ void FixAveTime::invoke_vector(bigint ntimestep)
 
     // invoke compute if not previously invoked
 
-    if (which[j] == COMPUTE) {
+    if (which[j] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[m];
 
       if (argindex[j] == 0) {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         double *cvector = compute->vector;
         for (i = 0; i < nrows; i++)
           column[i] = cvector[i];
 
       } else {
-        if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
-          compute->invoked_flag |= INVOKED_ARRAY;
+          compute->invoked_flag |= Compute::INVOKED_ARRAY;
         }
         double **carray = compute->array;
         int icol = argindex[j]-1;
@@ -792,7 +778,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
 
     // access fix fields, guaranteed to be ready
 
-    } else if (which[j] == FIX) {
+    } else if (which[j] == ArgInfo::FIX) {
       Fix *fix = modify->fix[m];
       if (argindex[j] == 0)
         for (i = 0; i < nrows; i++)
@@ -807,7 +793,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
     // insure nvec = nrows, else error
     // could be different on this timestep than when column_length(1) set nrows
 
-    } else if (which[j] == VARIABLE) {
+    } else if (which[j] == ArgInfo::VARIABLE) {
       double *varvec;
       int nvec = input->variable->compute_vector(m,&varvec);
       if (nvec != nrows)
@@ -929,16 +915,16 @@ int FixAveTime::column_length(int dynamic)
     length = 0;
     for (int i = 0; i < nvalues; i++) {
       if (varlen[i]) continue;
-      if (which[i] == COMPUTE) {
+      if (which[i] == ArgInfo::COMPUTE) {
         int icompute = modify->find_compute(ids[i]);
         if (argindex[i] == 0)
           lengthone = modify->compute[icompute]->size_vector;
         else lengthone = modify->compute[icompute]->size_array_rows;
-      } else if (which[i] == FIX) {
+      } else if (which[i] == ArgInfo::FIX) {
         int ifix = modify->find_fix(ids[i]);
         if (argindex[i] == 0) lengthone = modify->fix[ifix]->size_vector;
         else lengthone = modify->fix[ifix]->size_array_rows;
-      } else if (which[i] == VARIABLE) {
+      } else if (which[i] == ArgInfo::VARIABLE) {
         // variables are always varlen = 1, so dynamic
       }
       if (length == 0) length = lengthone;
@@ -957,10 +943,10 @@ int FixAveTime::column_length(int dynamic)
     for (int i = 0; i < nvalues; i++) {
       if (varlen[i] == 0) continue;
       m = value2index[i];
-      if (which[i] == COMPUTE) {
+      if (which[i] == ArgInfo::COMPUTE) {
         Compute *compute = modify->compute[m];
         lengthone = compute->lock_length();
-      } else if (which[i] == VARIABLE) {
+      } else if (which[i] == ArgInfo::VARIABLE) {
         double *varvec;
         lengthone = input->variable->compute_vector(m,&varvec);
       }
diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp
index 78b711c3b4..5ce50aafea 100644
--- a/src/fix_aveforce.cpp
+++ b/src/fix_aveforce.cpp
@@ -48,30 +48,24 @@ FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
 
   xstr = ystr = zstr = nullptr;
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    xstr = new char[n];
-    strcpy(xstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    xstr = utils::strdup(arg[3]+2);
   } else if (strcmp(arg[3],"NULL") == 0) {
     xstyle = NONE;
   } else {
     xvalue = utils::numeric(FLERR,arg[3],false,lmp);
     xstyle = CONSTANT;
   }
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(&arg[4][2]) + 1;
-    ystr = new char[n];
-    strcpy(ystr,&arg[4][2]);
+  if (utils::strmatch(arg[4],"^v_")) {
+    ystr = utils::strdup(arg[4]+2);
   } else if (strcmp(arg[4],"NULL") == 0) {
     ystyle = NONE;
   } else {
     yvalue = utils::numeric(FLERR,arg[4],false,lmp);
     ystyle = CONSTANT;
   }
-  if (strstr(arg[5],"v_") == arg[5]) {
-    int n = strlen(&arg[5][2]) + 1;
-    zstr = new char[n];
-    strcpy(zstr,&arg[5][2]);
+  if (utils::strmatch(arg[5],"^v_")) {
+    zstr = utils::strdup(arg[5]+2);
   } else if (strcmp(arg[5],"NULL") == 0) {
     zstyle = NONE;
   } else {
@@ -91,9 +85,7 @@ FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix aveforce does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix aveforce command");
 
diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index 0200f8ed03..ef3032fe0c 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -738,7 +738,7 @@ void FixBoxRelax::couple()
   if (!std::isfinite(p_current[0]) || !std::isfinite(p_current[1]) || !std::isfinite(p_current[2]))
     error->all(FLERR,"Non-numeric pressure - simulation unstable");
 
-  // switch order from xy-xz-yz to Voigt
+  // switch order from xy-xz-yz to Voigt ordering
 
   if (pstyle == TRICLINIC) {
     p_current[3] = tensor[5];
diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp
index 7c07e2a8d2..0e2530de41 100644
--- a/src/fix_controller.cpp
+++ b/src/fix_controller.cpp
@@ -13,6 +13,7 @@
 
 #include "fix_controller.h"
 
+#include "arg_info.h"
 #include "compute.h"
 #include "error.h"
 #include "input.h"
@@ -25,11 +26,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{COMPUTE,FIX,VARIABLE};
-
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-
 /* ---------------------------------------------------------------------- */
 
 FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
@@ -53,37 +49,19 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
 
   // process variable arg
 
-  int iarg = 8;
-  if (strncmp(arg[iarg],"c_",2) == 0 ||
-      strncmp(arg[iarg],"f_",2) == 0 ||
-      strncmp(arg[iarg],"v_",2) == 0) {
-    if (arg[iarg][0] == 'c') pvwhich = COMPUTE;
-    else if (arg[iarg][0] == 'f') pvwhich = FIX;
-    else if (arg[iarg][0] == 'v') pvwhich = VARIABLE;
+  ArgInfo argi(arg[8]);
+  if ((argi.get_type() == ArgInfo::UNKNOWN)
+      || (argi.get_type() == ArgInfo::NONE)
+      || (argi.get_dim() != 0))
+    error->all(FLERR,"Illegal fix controller command");
 
-    int n = strlen(arg[iarg]);
-    char *suffix = new char[n];
-    strcpy(suffix,&arg[iarg][2]);
-
-    char *ptr = strchr(suffix,'[');
-    if (ptr) {
-      if (suffix[strlen(suffix)-1] != ']')
-        error->all(FLERR,"Illegal fix controller command");
-      pvindex = atoi(ptr+1);
-      *ptr = '\0';
-    } else pvindex = 0;
-
-    n = strlen(suffix) + 1;
-    pvID = new char[n];
-    strcpy(pvID,suffix);
-    delete [] suffix;
-
-    iarg++;
-
-  } else error->all(FLERR,"Illegal fix controller command");
+  pvwhich = argi.get_type();
+  pvindex = argi.get_index1();
+  pvID = argi.copy_name();
 
   // setpoint arg
 
+  int iarg=9;
   setpoint = utils::numeric(FLERR,arg[iarg],false,lmp);
   iarg++;
 
@@ -95,7 +73,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (pvwhich == COMPUTE) {
+  if (pvwhich == ArgInfo::COMPUTE) {
     int icompute = modify->find_compute(pvID);
     if (icompute < 0)
       error->all(FLERR,"Compute ID for fix controller does not exist");
@@ -108,7 +86,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
     if (pvindex && pvindex > c->size_vector)
       error->all(FLERR,"Fix controller compute vector is "
                  "accessed out-of-range");
-  } else if (pvwhich == FIX) {
+  } else if (pvwhich == ArgInfo::FIX) {
     int ifix = modify->find_fix(pvID);
     if (ifix < 0)
       error->all(FLERR,"Fix ID for fix controller does not exist");
@@ -120,7 +98,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
                           "calculate a global scalar or vector");
     if (pvindex && pvindex > f->size_vector)
       error->all(FLERR,"Fix controller fix vector is accessed out-of-range");
-  } else if (pvwhich == VARIABLE) {
+  } else if (pvwhich == ArgInfo::VARIABLE) {
     int ivariable = input->variable->find(pvID);
     if (ivariable < 0)
       error->all(FLERR,"Variable name for fix controller does not exist");
@@ -159,18 +137,18 @@ int FixController::setmask()
 
 void FixController::init()
 {
-  if (pvwhich == COMPUTE) {
+  if (pvwhich == ArgInfo::COMPUTE) {
     int icompute = modify->find_compute(pvID);
     if (icompute < 0)
       error->all(FLERR,"Compute ID for fix controller does not exist");
     pcompute = modify->compute[icompute];
 
-  } else if (pvwhich == FIX) {
+  } else if (pvwhich == ArgInfo::FIX) {
     int ifix = modify->find_fix(pvID);
     if (ifix < 0) error->all(FLERR,"Fix ID for fix controller does not exist");
     pfix = modify->fix[ifix];
 
-  } else if (pvwhich == VARIABLE) {
+  } else if (pvwhich == ArgInfo::VARIABLE) {
     pvar = input->variable->find(pvID);
     if (pvar < 0)
       error->all(FLERR,"Variable name for fix controller does not exist");
@@ -198,30 +176,30 @@ void FixController::end_of_step()
 
   double current = 0.0;
 
-  if (pvwhich == COMPUTE) {
+  if (pvwhich == ArgInfo::COMPUTE) {
     if (pvindex == 0) {
-      if (!(pcompute->invoked_flag & INVOKED_SCALAR)) {
+      if (!(pcompute->invoked_flag & Compute::INVOKED_SCALAR)) {
         pcompute->compute_scalar();
-        pcompute->invoked_flag |= INVOKED_SCALAR;
+        pcompute->invoked_flag |= Compute::INVOKED_SCALAR;
       }
       current = pcompute->scalar;
     } else {
-      if (!(pcompute->invoked_flag & INVOKED_VECTOR)) {
+      if (!(pcompute->invoked_flag & Compute::INVOKED_VECTOR)) {
         pcompute->compute_vector();
-        pcompute->invoked_flag |= INVOKED_VECTOR;
+        pcompute->invoked_flag |= Compute::INVOKED_VECTOR;
       }
       current = pcompute->vector[pvindex-1];
     }
 
   // access fix field, guaranteed to be ready
 
-  } else if (pvwhich == FIX) {
+  } else if (pvwhich == ArgInfo::FIX) {
     if (pvindex == 0) current = pfix->compute_scalar();
     else current = pfix->compute_vector(pvindex-1);
 
   // evaluate equal-style variable
 
-  } else if (pvwhich == VARIABLE) {
+  } else if (pvwhich == ArgInfo::VARIABLE) {
     current = input->variable->compute_equal(pvar);
   }
 
diff --git a/src/fix_external.cpp b/src/fix_external.cpp
index 81ab1ec36a..c2bd447a47 100644
--- a/src/fix_external.cpp
+++ b/src/fix_external.cpp
@@ -35,9 +35,10 @@ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) :
 
   scalar_flag = 1;
   global_freq = 1;
-  virial_flag = 1;
-  thermo_virial = 1;
   extscalar = 1;
+  energy_global_flag = energy_peratom_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
+  thermo_energy = thermo_virial = 1;
 
   if (strcmp(arg[3],"pf/callback") == 0) {
     if (narg != 6) error->all(FLERR,"Illegal fix external command");
@@ -89,7 +90,6 @@ int FixExternal::setmask()
   if (mode == PF_CALLBACK || mode == PF_ARRAY) {
     mask |= PRE_REVERSE;
     mask |= POST_FORCE;
-    mask |= THERMO_ENERGY;
     mask |= MIN_POST_FORCE;
   }
   return mask;
@@ -195,7 +195,6 @@ void FixExternal::set_energy_global(double caller_energy)
 
 void FixExternal::set_virial_global(double *caller_virial)
 {
-  if (!evflag) return;
   if (!vflag_global) return;
 
   for (int i = 0; i < 6; i++)
@@ -223,7 +222,6 @@ void FixExternal::set_virial_peratom(double **caller_virial)
 {
   int i,j;
 
-  if (!evflag) return;
   if (!vflag_atom) return;
 
   int nlocal = atom->nlocal;
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index a96303742c..194f5731bc 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -46,31 +46,28 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
+  energy_global_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
 
   mstr = vstr = pstr = tstr = xstr = ystr = zstr = nullptr;
   mstyle = vstyle = pstyle = tstyle = xstyle = ystyle = zstyle = CONSTANT;
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    mstr = new char[n];
-    strcpy(mstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    mstr = utils::strdup(arg[3]+2);
     mstyle = EQUAL;
   } else {
     magnitude = utils::numeric(FLERR,arg[3],false,lmp);
     mstyle = CONSTANT;
   }
 
-  int iarg=4;
+  int iarg = 4;
 
   if (strcmp(arg[4],"chute") == 0) {
     if (narg < 6) error->all(FLERR,"Illegal fix gravity command");
     style = CHUTE;
-    if (strstr(arg[5],"v_") == arg[5]) {
-      int n = strlen(&arg[5][2]) + 1;
-      vstr = new char[n];
-      strcpy(vstr,&arg[5][2]);
+    if (utils::strmatch(arg[5],"^v_")) {
+      vstr = utils::strdup(arg[5]+2);
       vstyle = EQUAL;
     } else {
       vert = utils::numeric(FLERR,arg[5],false,lmp);
@@ -81,19 +78,15 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
   } else if (strcmp(arg[4],"spherical") == 0) {
     if (narg < 7) error->all(FLERR,"Illegal fix gravity command");
     style = SPHERICAL;
-    if (strstr(arg[5],"v_") == arg[5]) {
-      int n = strlen(&arg[5][2]) + 1;
-      pstr = new char[n];
-      strcpy(pstr,&arg[5][2]);
+    if (utils::strmatch(arg[5],"^v_")) {
+      pstr = utils::strdup(arg[5]+2);
       pstyle = EQUAL;
     } else {
       phi = utils::numeric(FLERR,arg[5],false,lmp);
       pstyle = CONSTANT;
     }
-    if (strstr(arg[6],"v_") == arg[6]) {
-      int n = strlen(&arg[6][2]) + 1;
-      tstr = new char[n];
-      strcpy(tstr,&arg[6][2]);
+    if (utils::strmatch(arg[6],"^v_")) {
+      tstr = utils::strdup(arg[6]+2);
       tstyle = EQUAL;
     } else {
       theta = utils::numeric(FLERR,arg[6],false,lmp);
@@ -104,28 +97,22 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
   } else if (strcmp(arg[4],"vector") == 0) {
     if (narg < 8) error->all(FLERR,"Illegal fix gravity command");
     style = VECTOR;
-    if (strstr(arg[5],"v_") == arg[5]) {
-      int n = strlen(&arg[5][2]) + 1;
-      xstr = new char[n];
-      strcpy(xstr,&arg[5][2]);
+    if (utils::strmatch(arg[5],"^v_")) {
+      xstr = utils::strdup(arg[5]+2);
       xstyle = EQUAL;
     } else {
       xdir = utils::numeric(FLERR,arg[5],false,lmp);
       xstyle = CONSTANT;
     }
-    if (strstr(arg[6],"v_") == arg[6]) {
-      int n = strlen(&arg[6][2]) + 1;
-      ystr = new char[n];
-      strcpy(ystr,&arg[6][2]);
+    if (utils::strmatch(arg[6],"^v_")) {
+      ystr = utils::strdup(arg[6]+2);
       ystyle = EQUAL;
     } else {
       ydir = utils::numeric(FLERR,arg[6],false,lmp);
       ystyle = CONSTANT;
     }
-    if (strstr(arg[7],"v_") == arg[7]) {
-      int n = strlen(&arg[7][2]) + 1;
-      zstr = new char[n];
-      strcpy(zstr,&arg[7][2]);
+    if (utils::strmatch(arg[7],"^v_")) {
+      zstr = utils::strdup(arg[7]+2);
       zstyle = EQUAL;
     } else {
       zdir = utils::numeric(FLERR,arg[7],false,lmp);
@@ -186,7 +173,6 @@ int FixGravity::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   return mask;
 }
diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp
index 76941dc176..a27c830be1 100644
--- a/src/fix_halt.cpp
+++ b/src/fix_halt.cpp
@@ -13,6 +13,7 @@
 
 #include "fix_halt.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
@@ -56,16 +57,22 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
     strcpy(dlimit_path,".");
   } else if (strcmp(arg[iarg],"bondmax") == 0) {
     attribute = BONDMAX;
-  } else if (strncmp(arg[iarg],"v_",2) == 0) {
+  } else {
+    ArgInfo argi(arg[iarg],ArgInfo::VARIABLE);
+
+    if ((argi.get_type() == ArgInfo::UNKNOWN)
+        || (argi.get_type() == ArgInfo::NONE)
+        || (argi.get_dim() != 0))
+      error->all(FLERR,"Invalid fix halt attribute");
+
     attribute = VARIABLE;
-    int n = strlen(arg[iarg]);
-    idvar = new char[n];
-    strcpy(idvar,&arg[iarg][2]);
+    idvar = argi.copy_name();
     ivar = input->variable->find(idvar);
+
     if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name");
     if (input->variable->equalstyle(ivar) == 0)
       error->all(FLERR,"Fix halt variable is not equal-style variable");
-  } else error->all(FLERR,"Invalid fix halt attribute");
+  }
 
   ++iarg;
   if (strcmp(arg[iarg],"<") == 0) operation = LT;
diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index 033aa20d8f..920d06dc49 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -17,19 +17,20 @@
 
 #include "fix_heat.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "domain.h"
-#include "region.h"
-#include "group.h"
-#include "force.h"
-#include "update.h"
-#include "modify.h"
-#include "input.h"
-#include "variable.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "memory.h"
+#include "modify.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -52,10 +53,8 @@ idregion(nullptr), hstr(nullptr), vheat(nullptr), vscale(nullptr)
 
   hstr = nullptr;
 
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(&arg[4][2]) + 1;
-    hstr = new char[n];
-    strcpy(hstr,&arg[4][2]);
+  if (utils::strmatch(arg[4],"^v_")) {
+    hstr = utils::strdup(arg[4]+2);
   } else {
     heat_input = utils::numeric(FLERR,arg[4],false,lmp);
     hstyle = CONSTANT;
@@ -72,9 +71,7 @@ idregion(nullptr), hstr(nullptr), vheat(nullptr), vscale(nullptr)
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix heat does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix heat command");
   }
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index cc7a3c8877..48355446d1 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -47,6 +47,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   vector_flag = 1;
   size_vector = 3;
+  energy_global_flag = 1;
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
@@ -107,7 +108,6 @@ int FixIndent::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
@@ -417,25 +417,17 @@ void FixIndent::options(int narg, char **arg)
     if (strcmp(arg[iarg],"sphere") == 0) {
       if (iarg+5 > narg) error->all(FLERR,"Illegal fix indent command");
 
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        xstr = new char[n];
-        strcpy(xstr,&arg[iarg+1][2]);
+      if (utils::strmatch(arg[iarg+1],"^v_")) {
+        xstr = utils::strdup(arg[iarg+1]+2);
       } else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        ystr = new char[n];
-        strcpy(ystr,&arg[iarg+2][2]);
+      if (utils::strmatch(arg[iarg+2],"^v_")) {
+        ystr = utils::strdup(arg[iarg+2]+2);
       } else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-        int n = strlen(&arg[iarg+3][2]) + 1;
-        zstr = new char[n];
-        strcpy(zstr,&arg[iarg+3][2]);
+      if (utils::strmatch(arg[iarg+3],"^v_")) {
+        zstr = utils::strdup(arg[iarg+3]+2);
       } else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) {
-        int n = strlen(&arg[iarg+4][2]) + 1;
-        rstr = new char[n];
-        strcpy(rstr,&arg[iarg+4][2]);
+      if (utils::strmatch(arg[iarg+4],"^v_")) {
+        rstr = utils::strdup(arg[iarg+4]+2);
       } else rvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
 
       istyle = SPHERE;
@@ -446,46 +438,32 @@ void FixIndent::options(int narg, char **arg)
 
       if (strcmp(arg[iarg+1],"x") == 0) {
         cdim = 0;
-        if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-          int n = strlen(&arg[iarg+2][2]) + 1;
-          ystr = new char[n];
-          strcpy(ystr,&arg[iarg+2][2]);
+        if (utils::strmatch(arg[iarg+2],"^v_")) {
+          ystr = utils::strdup(arg[iarg+2]+2);
         } else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-        if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-          int n = strlen(&arg[iarg+3][2]) + 1;
-          zstr = new char[n];
-          strcpy(zstr,&arg[iarg+3][2]);
+        if (utils::strmatch(arg[iarg+3],"^v_")) {
+          zstr = utils::strdup(arg[iarg+3]+2);
         } else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       } else if (strcmp(arg[iarg+1],"y") == 0) {
         cdim = 1;
-        if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-          int n = strlen(&arg[iarg+2][2]) + 1;
-          xstr = new char[n];
-          strcpy(xstr,&arg[iarg+2][2]);
+        if (utils::strmatch(arg[iarg+2],"^v_")) {
+          xstr = utils::strdup(arg[iarg+2]+2);
         } else xvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-        if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-          int n = strlen(&arg[iarg+3][2]) + 1;
-          zstr = new char[n];
-          strcpy(zstr,&arg[iarg+3][2]);
+        if (utils::strmatch(arg[iarg+3],"^v_")) {
+          zstr = utils::strdup(arg[iarg+3]+2);
         } else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       } else if (strcmp(arg[iarg+1],"z") == 0) {
         cdim = 2;
-        if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-          int n = strlen(&arg[iarg+2][2]) + 1;
-          xstr = new char[n];
-          strcpy(xstr,&arg[iarg+2][2]);
+        if (utils::strmatch(arg[iarg+2],"^v_")) {
+          xstr = utils::strdup(arg[iarg+2]+2);
         } else xvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-        if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-          int n = strlen(&arg[iarg+3][2]) + 1;
-          ystr = new char[n];
-          strcpy(ystr,&arg[iarg+3][2]);
+        if (utils::strmatch(arg[iarg+3],"^v_")) {
+          ystr = utils::strdup(arg[iarg+3]+2);
         } else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       } else error->all(FLERR,"Illegal fix indent command");
 
-      if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) {
-        int n = strlen(&arg[iarg+4][2]) + 1;
-        rstr = new char[n];
-        strcpy(rstr,&arg[iarg+4][2]);
+      if (utils::strmatch(arg[iarg+4],"^v_")) {
+        rstr = utils::strdup(arg[iarg+4]+2);
       } else rvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
 
       istyle = CYLINDER;
@@ -498,10 +476,8 @@ void FixIndent::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"z") == 0) cdim = 2;
       else error->all(FLERR,"Illegal fix indent command");
 
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        pstr = new char[n];
-        strcpy(pstr,&arg[iarg+2][2]);
+      if (utils::strmatch(arg[iarg+2],"^v_")) {
+        pstr = utils::strdup(arg[iarg+2]+2);
       } else pvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
 
       if (strcmp(arg[iarg+3],"lo") == 0) planeside = -1;
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 8bc2aa3976..66da7a9633 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -21,24 +21,24 @@
 
 #include "fix_langevin.h"
 
-#include <cmath>
-#include <cstring>
-#include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
-#include "force.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "respa.h"
 #include "comm.h"
-#include "input.h"
-#include "variable.h"
-#include "random_mars.h"
-#include "memory.h"
+#include "compute.h"
 #include "error.h"
+#include "force.h"
 #include "group.h"
+#include "input.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -54,7 +54,8 @@ enum{CONSTANT,EQUAL,ATOM};
 FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   gjfflag(0), gfactor1(nullptr), gfactor2(nullptr), ratio(nullptr), tstr(nullptr),
-  flangevin(nullptr), tforce(nullptr), franprev(nullptr), lv(nullptr), id_temp(nullptr), random(nullptr)
+  flangevin(nullptr), tforce(nullptr), franprev(nullptr),
+  lv(nullptr), id_temp(nullptr), random(nullptr)
 {
   if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
 
@@ -62,12 +63,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
+  ecouple_flag = 1;
   nevery = 1;
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    tstr = new char[n];
-    strcpy(tstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    tstr = utils::strdup(arg[3]+2);
   } else {
     t_start = utils::numeric(FLERR,arg[3],false,lmp);
     t_target = t_start;
@@ -192,7 +192,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       lv[i][2] = 0.0;
     }
   }
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -224,7 +223,6 @@ int FixLangevin::setmask()
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -1032,9 +1030,7 @@ int FixLangevin::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"temp") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
@@ -1114,9 +1110,9 @@ void *FixLangevin::extract(const char *str, int &dim)
 double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
-  if (gjfflag) bytes += atom->nmax*6 * sizeof(double);
-  if (tallyflag || osflag) bytes += atom->nmax*3 * sizeof(double);
-  if (tforce) bytes += atom->nmax * sizeof(double);
+  if (gjfflag) bytes += (double)atom->nmax*6 * sizeof(double);
+  if (tallyflag || osflag) bytes += (double)atom->nmax*3 * sizeof(double);
+  if (tforce) bytes += (double)atom->nmax * sizeof(double);
   return bytes;
 }
 
diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp
index 7e618be566..8aefe5ef5d 100644
--- a/src/fix_minimize.cpp
+++ b/src/fix_minimize.cpp
@@ -166,7 +166,7 @@ double FixMinimize::memory_usage()
 {
   double bytes = 0.0;
   for (int m = 0; m < nvector; m++)
-    bytes += atom->nmax*peratom[m]*sizeof(double);
+    bytes += (double)atom->nmax*peratom[m]*sizeof(double);
   return bytes;
 }
 
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
index e3813d0a91..e37fe52cc9 100644
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -12,26 +12,28 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_move.h"
-#include <cstring>
-#include <cmath>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "force.h"
-#include "domain.h"
-#include "lattice.h"
-#include "comm.h"
-#include "respa.h"
-#include "input.h"
-#include "variable.h"
+#include "atom_vec_body.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
-#include "atom_vec_body.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "input.h"
+#include "lattice.h"
 #include "math_const.h"
 #include "math_extra.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -128,40 +130,28 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
     iarg = 10;
     mstyle = VARIABLE;
     if (strcmp(arg[4],"NULL") == 0) xvarstr = nullptr;
-    else if (strstr(arg[4],"v_") == arg[4]) {
-      int n = strlen(&arg[4][2]) + 1;
-      xvarstr = new char[n];
-      strcpy(xvarstr,&arg[4][2]);
+    else if (utils::strmatch(arg[4],"^v_")) {
+      xvarstr = utils::strdup(arg[4]+2);
     } else error->all(FLERR,"Illegal fix move command");
     if (strcmp(arg[5],"NULL") == 0) yvarstr = nullptr;
-    else if (strstr(arg[5],"v_") == arg[5]) {
-      int n = strlen(&arg[5][2]) + 1;
-      yvarstr = new char[n];
-      strcpy(yvarstr,&arg[5][2]);
+    else if (utils::strmatch(arg[5],"^v_")) {
+      yvarstr = utils::strdup(arg[5]+2);
     } else error->all(FLERR,"Illegal fix move command");
     if (strcmp(arg[6],"NULL") == 0) zvarstr = nullptr;
-    else if (strstr(arg[6],"v_") == arg[6]) {
-      int n = strlen(&arg[6][2]) + 1;
-      zvarstr = new char[n];
-      strcpy(zvarstr,&arg[6][2]);
+    else if (utils::strmatch(arg[6],"^v_")) {
+      zvarstr = utils::strdup(arg[6]+2);
     } else error->all(FLERR,"Illegal fix move command");
     if (strcmp(arg[7],"NULL") == 0) vxvarstr = nullptr;
-    else if (strstr(arg[7],"v_") == arg[7]) {
-      int n = strlen(&arg[7][2]) + 1;
-      vxvarstr = new char[n];
-      strcpy(vxvarstr,&arg[7][2]);
+    else if (utils::strmatch(arg[7],"^v_")) {
+      vxvarstr = utils::strdup(arg[7]+2);
     } else error->all(FLERR,"Illegal fix move command");
     if (strcmp(arg[8],"NULL") == 0) vyvarstr = nullptr;
-    else if (strstr(arg[8],"v_") == arg[8]) {
-      int n = strlen(&arg[8][2]) + 1;
-      vyvarstr = new char[n];
-      strcpy(vyvarstr,&arg[8][2]);
+    else if (utils::strmatch(arg[8],"^v_")) {
+      vyvarstr = utils::strdup(arg[8]+2);
     } else error->all(FLERR,"Illegal fix move command");
     if (strcmp(arg[9],"NULL") == 0) vzvarstr = nullptr;
-    else if (strstr(arg[9],"v_") == arg[9]) {
-      int n = strlen(&arg[9][2]) + 1;
-      vzvarstr = new char[n];
-      strcpy(vzvarstr,&arg[9][2]);
+    else if (utils::strmatch(arg[9],"^v_")) {
+      vzvarstr = utils::strdup(arg[9]+2);
     } else error->all(FLERR,"Illegal fix move command");
 
   } else error->all(FLERR,"Illegal fix move command");
@@ -964,11 +954,11 @@ void FixMove::final_integrate_respa(int ilevel, int /*iloop*/)
 
 double FixMove::memory_usage()
 {
-  double bytes = atom->nmax*3 * sizeof(double);
-  if (theta_flag) bytes += atom->nmax * sizeof(double);
-  if (quat_flag) bytes += atom->nmax*4 * sizeof(double);
-  if (displaceflag) bytes += atom->nmax*3 * sizeof(double);
-  if (velocityflag) bytes += atom->nmax*3 * sizeof(double);
+  double bytes = (double)atom->nmax*3 * sizeof(double);
+  if (theta_flag) bytes += (double)atom->nmax * sizeof(double);
+  if (quat_flag) bytes += (double)atom->nmax*4 * sizeof(double);
+  if (displaceflag) bytes += (double)atom->nmax*3 * sizeof(double);
+  if (velocityflag) bytes += (double)atom->nmax*3 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
index 83ef0666c2..cccf6ad0a2 100644
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -672,11 +672,11 @@ void FixNeighHistory::post_run()
 double FixNeighHistory::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);    // npartner
-  bytes += nmax * sizeof(tagint *);     // partner
-  bytes += nmax * sizeof(double *);     // valuepartner
-  bytes += maxatom * sizeof(int *);     // firstflag
-  bytes += maxatom * sizeof(double *);  // firstvalue
+  double bytes = (double)nmax * sizeof(int);    // npartner
+  bytes += (double)nmax * sizeof(tagint *);     // partner
+  bytes += (double)nmax * sizeof(double *);     // valuepartner
+  bytes += (double)maxatom * sizeof(int *);     // firstflag
+  bytes += (double)maxatom * sizeof(double *);  // firstvalue
 
   int nmypage = comm->nthreads;
   for (int i = 0; i < nmypage; i++) {
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index 674cda4529..46afe7b2d7 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -51,7 +51,8 @@ enum{ISO,ANISO,TRICLINIC};
 
 FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  rfix(nullptr), id_dilate(nullptr), irregular(nullptr), id_temp(nullptr), id_press(nullptr),
+  rfix(nullptr), id_dilate(nullptr), irregular(nullptr),
+  id_temp(nullptr), id_press(nullptr),
   eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr),
   eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
   etap_mass(nullptr)
@@ -66,6 +67,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 0;
+  ecouple_flag = 1;
 
   // default values
 
@@ -632,7 +634,6 @@ int FixNH::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  mask |= THERMO_ENERGY;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
   if (pre_exchange_flag) mask |= PRE_EXCHANGE;
@@ -784,7 +785,8 @@ void FixNH::setup(int /*vflag*/)
       } else {
         t0 = temperature->compute_scalar();
         if (t0 < EPSILON)
-          error->all(FLERR, "Current temperature too close to zero, consider using ptemp setting");
+          error->all(FLERR,"Current temperature too close to zero, "
+                     "consider using ptemp setting");
       }
     }
     t_target = t0;
@@ -1061,7 +1063,7 @@ void FixNH::couple()
   if (!std::isfinite(p_current[0]) || !std::isfinite(p_current[1]) || !std::isfinite(p_current[2]))
     error->all(FLERR,"Non-numeric pressure - simulation unstable");
 
-  // switch order from xy-xz-yz to Voigt
+  // switch order from xy-xz-yz to Voigt ordering
 
   if (pstyle == TRICLINIC) {
     p_current[3] = tensor[5];
@@ -1116,7 +1118,7 @@ void FixNH::remap()
   // h_dot = omega_dot * h
   //
   // where h_dot, omega_dot and h are all upper-triangular
-  // 3x3 tensors. In Voigt notation, the elements of the
+  // 3x3 tensors. In Voigt ordering, the elements of the
   // RHS product tensor are:
   // h_dot = [0*0, 1*1, 2*2, 1*3+3*2, 0*4+5*3+4*2, 0*5+5*1]
   //
diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp
index d2f70712ac..4be6d07d3d 100644
--- a/src/fix_numdiff.cpp
+++ b/src/fix_numdiff.cpp
@@ -339,6 +339,6 @@ void FixNumDiff::reallocate()
 double FixNumDiff::memory_usage()
 {
   double bytes = 0.0;
-  bytes += 3 * maxatom*3 * sizeof(double);
+  bytes += (double)3 * maxatom*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/fix_print.cpp b/src/fix_print.cpp
index e186655ccc..c6747ee1ee 100644
--- a/src/fix_print.cpp
+++ b/src/fix_print.cpp
@@ -29,13 +29,11 @@ using namespace FixConst;
 
 FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  fp(nullptr), string(nullptr), copy(nullptr), work(nullptr), var_print(nullptr)
+  fp(nullptr), text(nullptr), copy(nullptr), work(nullptr), var_print(nullptr)
 {
   if (narg < 5) error->all(FLERR,"Illegal fix print command");
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    var_print = new char[n];
-    strcpy(var_print,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    var_print = utils::strdup(arg[3]+2);
     nevery = 1;
   } else {
     nevery = utils::inumeric(FLERR,arg[3],false,lmp);
@@ -44,10 +42,8 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
 
   MPI_Comm_rank(world,&me);
 
-  int n = strlen(arg[4]) + 1;
-  string = new char[n];
-  strcpy(string,arg[4]);
-
+  text = utils::strdup(arg[4]);
+  int n = strlen(text)+1;
   copy = (char *) memory->smalloc(n*sizeof(char),"fix/print:copy");
   work = (char *) memory->smalloc(n*sizeof(char),"fix/print:work");
   maxcopy = maxwork = n;
@@ -79,9 +75,7 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"title") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix print command");
       delete [] title;
-      int n = strlen(arg[iarg+1]) + 1;
-      title = new char[n];
-      strcpy(title,arg[iarg+1]);
+      title = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix print command");
   }
@@ -100,7 +94,7 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
 
 FixPrint::~FixPrint()
 {
-  delete [] string;
+  delete [] text;
   delete [] var_print;
   memory->sfree(copy);
   memory->sfree(work);
@@ -158,14 +152,14 @@ void FixPrint::end_of_step()
 {
   if (update->ntimestep != next_print) return;
 
-  // make a copy of string to work on
+  // make a copy of text to work on
   // substitute for $ variables (no printing)
   // append a newline and print final copy
   // variable evaluation may invoke computes so wrap with clear/add
 
   modify->clearstep_compute();
 
-  strcpy(copy,string);
+  strcpy(copy,text);
   input->substitute(copy,work,maxcopy,maxwork,0);
 
   if (var_print) {
diff --git a/src/fix_print.h b/src/fix_print.h
index 6ee39318e8..7b5eaa2b62 100644
--- a/src/fix_print.h
+++ b/src/fix_print.h
@@ -36,7 +36,7 @@ class FixPrint : public Fix {
  private:
   int me,screenflag;
   FILE *fp;
-  char *string,*copy,*work;
+  char *text,*copy,*work;
   int maxcopy,maxwork;
   char *var_print;
   int ivar_print;
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 4dcaf6077c..f18888bbfc 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -13,13 +13,12 @@
 
 #include "fix_property_atom.h"
 
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "memory.h"
 #include "error.h"
+#include "memory.h"
 
-
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -75,7 +74,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       style[nvalue] = RMASS;
       atom->rmass_flag = rmass_flag = 1;
       nvalue++;
-    } else if (strstr(arg[iarg],"i_") == arg[iarg]) {
+    } else if (utils::strmatch(arg[iarg],"^i_")) {
       style[nvalue] = INTEGER;
       int tmp;
       index[nvalue] = atom->find_custom(&arg[iarg][2],tmp);
@@ -83,7 +82,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix property/atom vector name already exists");
       index[nvalue] = atom->add_custom(&arg[iarg][2],0);
       nvalue++;
-    } else if (strstr(arg[iarg],"d_") == arg[iarg]) {
+    } else if (utils::strmatch(arg[iarg],"^d_")) {
       style[nvalue] = DOUBLE;
       int tmp;
       index[nvalue] = atom->find_custom(&arg[iarg][2],tmp);
@@ -126,9 +125,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // store current atom style
 
-  int n = strlen(atom->atom_style) + 1;
-  astyle = new char[n];
-  strcpy(astyle,atom->atom_style);
+  astyle = utils::strdup(atom->atom_style);
 
   // perform initial allocation of atom-based array
   // register with Atom class
@@ -257,13 +254,19 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
 
     if ((m = atom->map(itag)) >= 0) {
       for (j = 0; j < nvalue; j++) {
-        if (style[j] == MOLECULE) atom->molecule[m] = ATOTAGINT(values[j+1]);
-        else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]);
-        else if (style[j] == RMASS) atom->rmass[m] = atof(values[j+1]);
-        else if (style[j] == INTEGER)
-          atom->ivector[index[j]][m] = atoi(values[j+1]);
-        else if (style[j] == DOUBLE)
-          atom->dvector[index[j]][m] = atof(values[j+1]);
+        if (style[j] == MOLECULE) {
+          atom->molecule[m] = utils::tnumeric(FLERR,values[j+1],false,lmp);
+        } else if (style[j] == CHARGE) {
+          atom->q[m] = utils::numeric(FLERR,values[j+1],false,lmp);
+        } else if (style[j] == RMASS) {
+          atom->rmass[m] = utils::numeric(FLERR,values[j+1],false,lmp);
+        } else if (style[j] == INTEGER) {
+          atom->ivector[index[j]][m] = utils::inumeric(FLERR,values[j+1],
+                                                       false,lmp);
+        } else if (style[j] == DOUBLE) {
+          atom->dvector[index[j]][m] = utils::numeric(FLERR,values[j+1],
+                                                      true,lmp);
+        }
       }
     }
 
diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp
index 04229d601f..3c7ef4c564 100644
--- a/src/fix_read_restart.cpp
+++ b/src/fix_read_restart.cpp
@@ -76,8 +76,8 @@ int FixReadRestart::setmask()
 
 double FixReadRestart::memory_usage()
 {
-  double bytes = atom->nmax*nextra * sizeof(double);
-  bytes += atom->nmax * sizeof(int);
+  double bytes = (double)atom->nmax*nextra * sizeof(double);
+  bytes += (double)atom->nmax * sizeof(int);
   return bytes;
 }
 
diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp
index 81f4acd100..99b3c18843 100644
--- a/src/fix_respa.cpp
+++ b/src/fix_respa.cpp
@@ -74,8 +74,8 @@ int FixRespa::setmask()
 
 double FixRespa::memory_usage()
 {
-  double bytes = atom->nmax*nlevels*3 * sizeof(double);
-  if (store_torque) bytes += atom->nmax*nlevels*3 * sizeof(double);
+  double bytes = (double)atom->nmax*nlevels*3 * sizeof(double);
+  if (store_torque) bytes += (double)atom->nmax*nlevels*3 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index d1a05c2aca..82e91c8289 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -30,7 +30,6 @@
 #include "memory.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -57,6 +56,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
   vector_flag = 1;
   size_vector = 3;
   extvector = 1;
+  energy_global_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
 
@@ -176,7 +176,6 @@ int FixRestrain::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp
index 7240c3e132..7d41b428c9 100644
--- a/src/fix_setforce.cpp
+++ b/src/fix_setforce.cpp
@@ -48,30 +48,24 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
   ilevel_respa = nlevels_respa = 0;
   xstr = ystr = zstr = nullptr;
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    xstr = new char[n];
-    strcpy(xstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    xstr = utils::strdup(arg[3]+2);
   } else if (strcmp(arg[3],"NULL") == 0) {
     xstyle = NONE;
   } else {
     xvalue = utils::numeric(FLERR,arg[3],false,lmp);
     xstyle = CONSTANT;
   }
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(&arg[4][2]) + 1;
-    ystr = new char[n];
-    strcpy(ystr,&arg[4][2]);
+  if (utils::strmatch(arg[4],"^v_")) {
+    ystr = utils::strdup(arg[4]+2);
   } else if (strcmp(arg[4],"NULL") == 0) {
     ystyle = NONE;
   } else {
     yvalue = utils::numeric(FLERR,arg[4],false,lmp);
     ystyle = CONSTANT;
   }
-  if (strstr(arg[5],"v_") == arg[5]) {
-    int n = strlen(&arg[5][2]) + 1;
-    zstr = new char[n];
-    strcpy(zstr,&arg[5][2]);
+  if (utils::strmatch(arg[5],"^v_")) {
+    zstr = utils::strdup(arg[5]+2);
   } else if (strcmp(arg[5],"NULL") == 0) {
     zstyle = NONE;
   } else {
@@ -91,9 +85,7 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix setforce does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix setforce command");
   }
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index d3f89ec97a..4bbaf594bd 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -47,6 +47,7 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
+  energy_global_flag = 1;
   dynamic_group_allow = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
@@ -108,7 +109,6 @@ int FixSpring::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 130998dcd5..9ae4ee4632 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -43,6 +43,7 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
+  energy_global_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
 
@@ -86,7 +87,6 @@ int FixSpringChunk::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index 50d09acf50..7a22cbd3f8 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -42,6 +42,7 @@ FixSpringSelf::FixSpringSelf(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
+  energy_global_flag = 1;
   respa_level_support = 1;
 
   k = utils::numeric(FLERR,arg[3],false,lmp);
@@ -110,7 +111,6 @@ int FixSpringSelf::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
@@ -210,7 +210,7 @@ double FixSpringSelf::compute_scalar()
 
 double FixSpringSelf::memory_usage()
 {
-  double bytes = atom->nmax*3 * sizeof(double);
+  double bytes = (double)atom->nmax*3 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 1fa2c637b7..f979cf9da0 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -167,8 +167,8 @@ void FixStore::write_restart(FILE *fp)
 
   rbuf[0] = nrow;
   rbuf[1] = ncol;
-  if (vecflag) memcpy(&rbuf[2],vstore,nrow*sizeof(double));
-  else memcpy(&rbuf[2],&astore[0][0],nrow*ncol*sizeof(double));
+  if (vecflag) memcpy(&rbuf[2],vstore,sizeof(double)*nrow);
+  else memcpy(&rbuf[2],&astore[0][0],sizeof(double)*nrow*ncol);
 
   int n = nrow*ncol + 2;
   if (comm->me == 0) {
@@ -340,7 +340,7 @@ int FixStore::size_restart(int /*nlocal*/)
 double FixStore::memory_usage()
 {
   double bytes = 0.0;
-  if (flavor == GLOBAL) bytes += nrow*ncol * sizeof(double);
-  if (flavor == PERATOM) bytes += atom->nmax*nvalues * sizeof(double);
+  if (flavor == GLOBAL) bytes += (double)nrow*ncol * sizeof(double);
+  if (flavor == PERATOM) bytes += (double)atom->nmax*nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 10c4cc2496..460422aee9 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -135,6 +135,6 @@ void FixStoreForce::min_post_force(int vflag)
 
 double FixStoreForce::memory_usage()
 {
-  double bytes = atom->nmax*3 * sizeof(double);
+  double bytes = (double)atom->nmax*3 * sizeof(double);
   return bytes;
 }
diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp
index b7c54c1103..fff7133edb 100644
--- a/src/fix_store_state.cpp
+++ b/src/fix_store_state.cpp
@@ -13,6 +13,7 @@
 
 #include "fix_store_state.h"
 
+#include "arg_info.h"
 #include "atom.h"
 #include "compute.h"
 #include "domain.h"
@@ -30,10 +31,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{KEYWORD,COMPUTE,FIX,VARIABLE,DNAME,INAME};
-
-#define INVOKED_PERATOM 8
-
 /* ---------------------------------------------------------------------- */
 
 FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
@@ -63,7 +60,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg = 4;
   while (iarg < narg) {
-    which[nvalues] = KEYWORD;
+    which[nvalues] = ArgInfo::KEYWORD;
     ids[nvalues] = nullptr;
 
     if (strcmp(arg[iarg],"id") == 0) {
@@ -223,38 +220,19 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
                    "Fix store/state for atom property that isn't allocated");
       pack_choice[nvalues++] = &FixStoreState::pack_tqz;
 
-    } else if (strncmp(arg[iarg],"c_",2) == 0 ||
-               strncmp(arg[iarg],"d_",2) == 0 ||
-               strncmp(arg[iarg],"f_",2) == 0 ||
-               strncmp(arg[iarg],"i_",2) == 0 ||
-               strncmp(arg[iarg],"v_",2) == 0) {
-      cfv_any = 1;
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'd') which[nvalues] = DNAME;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'i') which[nvalues] = INAME;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+    } else {
+      ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
+                   |ArgInfo::DNAME|ArgInfo::INAME);
 
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
+      if (argi.get_type() == ArgInfo::NONE) break;
+      if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
+        error->all(FLERR,"Illegal fix store/state command");
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal fix store/state command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
-
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
+      which[nvalues] = argi.get_type();
+      argindex[nvalues] = argi.get_index1();
+      ids[nvalues] = argi.copy_name();
       nvalues++;
-      delete [] suffix;
-
-    } else break;
-
+    }
     iarg++;
   }
 
@@ -275,7 +253,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
   // error check
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix store/state does not exist");
@@ -295,21 +273,21 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix store/state compute array is accessed out-of-range");
 
-    } else if (which[i] == INAME) {
+    } else if (which[i] == ArgInfo::INAME) {
       int icustom,iflag;
       icustom = atom->find_custom(ids[i],iflag);
       if ((icustom < 0) || (iflag != 0))
         error->all(FLERR,
                    "Custom integer vector for fix store/state does not exist");
 
-    } else if (which[i] == DNAME) {
+    } else if (which[i] == ArgInfo::DNAME) {
       int icustom,iflag;
       icustom = atom->find_custom(ids[i],iflag);
       if ((icustom < 0) || (iflag != 1))
         error->all(FLERR,
                    "Custom floating point vector for fix store/state does not exist");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,
@@ -330,7 +308,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix store/state not computed at compatible time");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix store/state does not exist");
@@ -407,13 +385,13 @@ void FixStoreState::init()
   if (!firstflag && nevery == 0) return;
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
+    if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix store/state does not exist");
       value2index[m] = icompute;
 
-    } else if (which[m] == INAME) {
+    } else if (which[m] == ArgInfo::INAME) {
       int icustom,iflag;
       icustom = atom->find_custom(ids[m],iflag);
       if ((icustom < 0) || (iflag != 0))
@@ -421,7 +399,7 @@ void FixStoreState::init()
                    "Custom integer vector for fix store/state does not exist");
       value2index[m] = icustom;
 
-    } else if (which[m] == DNAME) {
+    } else if (which[m] == ArgInfo::DNAME) {
       int icustom,iflag;
       icustom = atom->find_custom(ids[m],iflag);
       if ((icustom < 0) || (iflag != 1))
@@ -429,13 +407,13 @@ void FixStoreState::init()
                    "Custom floating point vector for fix store/state does not exist");
       value2index[m] = icustom;
 
-    } else if (which[m] == FIX) {
+    } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix store/state does not exist");
       value2index[m] = ifix;
 
-    } else if (which[m] == VARIABLE) {
+    } else if (which[m] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[m]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix store/state does not exist");
@@ -482,7 +460,7 @@ void FixStoreState::end_of_step()
   else vbuf = nullptr;
 
   for (int m = 0; m < nvalues; m++) {
-    if (which[m] == KEYWORD && kflag) (this->*pack_choice[m])(m);
+    if (which[m] == ArgInfo::KEYWORD && kflag) (this->*pack_choice[m])(m);
 
     else if (cfv_flag) {
       n = value2index[m];
@@ -493,11 +471,11 @@ void FixStoreState::end_of_step()
 
       // invoke compute if not previously invoked
 
-      if (which[m] == COMPUTE) {
+      if (which[m] == ArgInfo::COMPUTE) {
         Compute *compute = modify->compute[n];
-        if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
           compute->compute_peratom();
-          compute->invoked_flag |= INVOKED_PERATOM;
+          compute->invoked_flag |= Compute::INVOKED_PERATOM;
         }
 
         if (j == 0) {
@@ -513,7 +491,7 @@ void FixStoreState::end_of_step()
 
       // access fix fields, guaranteed to be ready
 
-      } else if (which[m] == FIX) {
+      } else if (which[m] == ArgInfo::FIX) {
         if (j == 0) {
           double *fix_vector = modify->fix[n]->vector_atom;
           for (i = 0; i < nlocal; i++)
@@ -527,19 +505,19 @@ void FixStoreState::end_of_step()
 
       // access custom atom property fields
 
-      } else if (which[m] == INAME) {
+      } else if (which[m] == ArgInfo::INAME) {
         int *ivector = atom->ivector[n];
         for (i = 0; i < nlocal; i++)
           if (mask[i] & groupbit) values[i][m] = ivector[i];
 
-      } else if (which[m] == DNAME) {
+      } else if (which[m] == ArgInfo::DNAME) {
         double *dvector = atom->dvector[n];
         for (i = 0; i < nlocal; i++)
           if (mask[i] & groupbit) values[i][m] = dvector[i];
 
       // evaluate atom-style variable
 
-      } else if (which[m] == VARIABLE) {
+      } else if (which[m] == ArgInfo::VARIABLE) {
         input->variable->compute_atom(n,igroup,&values[0][m],nvalues,0);
       }
     }
@@ -559,7 +537,7 @@ void FixStoreState::end_of_step()
 
 double FixStoreState::memory_usage()
 {
-  double bytes = atom->nmax*nvalues * sizeof(double);
+  double bytes = (double)atom->nmax*nvalues * sizeof(double);
   return bytes;
 }
 
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index afa41c50e4..f951975937 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -12,20 +12,20 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_temp_berendsen.h"
-#include <cstring>
 
-#include <cmath>
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "input.h"
-#include "variable.h"
-#include "group.h"
-#include "update.h"
-#include "modify.h"
 #include "compute.h"
 #include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -45,16 +45,15 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
 
   restart_global = 1;
   dynamic_group_allow = 1;
-  nevery = 1;
   scalar_flag = 1;
-  global_freq = nevery;
   extscalar = 1;
+  ecouple_flag = 1;
+  nevery = 1;
+  global_freq = nevery;
 
   tstr = nullptr;
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    tstr = new char[n];
-    strcpy(tstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    tstr = utils::strdup(arg[3]+2);
     tstyle = EQUAL;
   } else {
     t_start = utils::numeric(FLERR,arg[3],false,lmp);
@@ -74,9 +73,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
   // id = fix-ID + temp, compute group = fix group
 
   std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
+  id_temp = utils::strdup(cmd);
   cmd += fmt::format(" {} temp",group->names[igroup]);
   modify->add_compute(cmd);
   tflag = 1;
@@ -102,7 +99,6 @@ int FixTempBerendsen::setmask()
 {
   int mask = 0;
   mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp
index 3b522c185f..2ee2044639 100644
--- a/src/fix_temp_csld.cpp
+++ b/src/fix_temp_csld.cpp
@@ -16,22 +16,22 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_temp_csld.h"
-#include <cstring>
+
+#include "atom.h"
+#include "comm.h"
+#include "compute.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "memory.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "update.h"
+#include "variable.h"
 
 #include <cmath>
-#include "atom.h"
-#include "force.h"
-#include "memory.h"
-#include "comm.h"
-#include "input.h"
-#include "variable.h"
-#include "group.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "random_mars.h"
-#include "error.h"
-
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -52,15 +52,14 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
   restart_global = 1;
   nevery = 1;
   scalar_flag = 1;
+  ecouple_flag = 1;
   global_freq = nevery;
   dynamic_group_allow = 1;
   extscalar = 1;
 
   tstr = nullptr;
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    tstr = new char[n];
-    strcpy(tstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    tstr = utils::strdup(arg[3]+2);
     tstyle = EQUAL;
   } else {
     t_start = utils::numeric(FLERR,arg[3],false,lmp);
@@ -83,9 +82,7 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
   // id = fix-ID + temp, compute group = fix group
 
   std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
+  id_temp = utils::strdup(cmd);
   cmd += fmt::format(" {} temp",group->names[igroup]);
   modify->add_compute(cmd);
   tflag = 1;
@@ -118,7 +115,6 @@ int FixTempCSLD::setmask()
 {
   int mask = 0;
   mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -298,7 +294,6 @@ double FixTempCSLD::compute_scalar()
   return energy;
 }
 
-
 /* ----------------------------------------------------------------------
    pack entire state of Fix into one write
 ------------------------------------------------------------------------- */
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index eedf24c387..cdce9175d6 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -18,104 +18,27 @@
 
 #include "fix_temp_csvr.h"
 
+#include "atom.h"
+#include "comm.h"
+#include "compute.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "update.h"
+#include "variable.h"
+
 #include <cstring>
 #include <cmath>
 
-#include "atom.h"
-#include "force.h"
-#include "comm.h"
-#include "input.h"
-#include "variable.h"
-#include "group.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "random_mars.h"
-#include "error.h"
-
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
 enum{NOBIAS,BIAS};
 enum{CONSTANT,EQUAL};
 
-double FixTempCSVR::gamdev(const int ia)
-{
-  int j;
-  double am,e,s,v1,v2,x,y;
-
-  if (ia < 1) return 0.0;
-  if (ia < 6) {
-    x=1.0;
-    for (j=1; j<=ia; j++)
-      x *= random->uniform();
-
-    // make certain, that -log() doesn't overflow.
-    if (x < 2.2250759805e-308)
-      x = 708.4;
-    else
-      x = -log(x);
-  } else {
-  restart:
-    do {
-      do {
-        do {
-          v1 = random->uniform();
-          v2 = 2.0*random->uniform() - 1.0;
-        } while (v1*v1 + v2*v2 > 1.0);
-
-        y=v2/v1;
-        am=ia-1;
-        s=sqrt(2.0*am+1.0);
-        x=s*y+am;
-      } while (x <= 0.0);
-
-      if (am*log(x/am)-s*y < -700 || v1<0.00001) {
-        goto restart;
-      }
-
-      e=(1.0+y*y)*exp(am*log(x/am)-s*y);
-    } while (random->uniform() > e);
-  }
-  return x;
-}
-
-/* -------------------------------------------------------------------
-  returns the sum of n independent gaussian noises squared
-  (i.e. equivalent to summing the square of the return values of nn
-   calls to gasdev)
----------------------------------------------------------------------- */
-double FixTempCSVR::sumnoises(int nn) {
-  if (nn == 0) {
-    return 0.0;
-  } else if (nn == 1) {
-    const double rr = random->gaussian();
-    return rr*rr;
-  } else if (nn % 2 == 0) {
-    return 2.0 * gamdev(nn / 2);
-  } else {
-    const double rr = random->gaussian();
-    return  2.0 * gamdev((nn-1) / 2) + rr*rr;
-  }
-}
-
-/* -------------------------------------------------------------------
-  returns the scaling factor for velocities to thermalize
-  the system so it samples the canonical ensemble
----------------------------------------------------------------------- */
-
-double FixTempCSVR::resamplekin(double ekin_old, double ekin_new) {
-  const double tdof = temperature->dof;
-  const double c1 = exp(-update->dt/t_period);
-  const double c2 = (1.0-c1)*ekin_new/ekin_old/tdof;
-  const double r1 = random->gaussian();
-  const double r2 = sumnoises(tdof - 1);
-
-  const double scale = c1 + c2*(r1*r1+r2) + 2.0*r1*sqrt(c1*c2);
-  return sqrt(scale);
-}
-
 /* ---------------------------------------------------------------------- */
 
 FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
@@ -129,15 +52,14 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   restart_global = 1;
   nevery = 1;
   scalar_flag = 1;
+  ecouple_flag = 1;
   global_freq = nevery;
   dynamic_group_allow = 1;
   extscalar = 1;
 
   tstr = nullptr;
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(&arg[3][2]) + 1;
-    tstr = new char[n];
-    strcpy(tstr,&arg[3][2]);
+  if (utils::strmatch(arg[3],"^v_")) {
+    tstr = utils::strdup(arg[3]+2);
     tstyle = EQUAL;
   } else {
     t_start = utils::numeric(FLERR,arg[3],false,lmp);
@@ -160,9 +82,7 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   // id = fix-ID + temp, compute group = fix group
 
   std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
+  id_temp = utils::strdup(cmd);
   cmd += fmt::format(" {} temp",group->names[igroup]);
   modify->add_compute(cmd);
   tflag = 1;
@@ -192,7 +112,6 @@ int FixTempCSVR::setmask()
 {
   int mask = 0;
   mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -200,7 +119,6 @@ int FixTempCSVR::setmask()
 
 void FixTempCSVR::init()
 {
-
   // check variable
 
   if (tstr) {
@@ -224,7 +142,6 @@ void FixTempCSVR::init()
 
 void FixTempCSVR::end_of_step()
 {
-
   // set current t_target
   // if variable temp, evaluate variable, wrap with clear/add
 
@@ -320,6 +237,85 @@ int FixTempCSVR::modify_param(int narg, char **arg)
 
 /* ---------------------------------------------------------------------- */
 
+double FixTempCSVR::gamdev(const int ia)
+{
+  int j;
+  double am,e,s,v1,v2,x,y;
+
+  if (ia < 1) return 0.0;
+  if (ia < 6) {
+    x=1.0;
+    for (j=1; j<=ia; j++)
+      x *= random->uniform();
+
+    // make certain, that -log() doesn't overflow.
+    if (x < 2.2250759805e-308)
+      x = 708.4;
+    else
+      x = -log(x);
+  } else {
+  restart:
+    do {
+      do {
+        do {
+          v1 = random->uniform();
+          v2 = 2.0*random->uniform() - 1.0;
+        } while (v1*v1 + v2*v2 > 1.0);
+
+        y=v2/v1;
+        am=ia-1;
+        s=sqrt(2.0*am+1.0);
+        x=s*y+am;
+      } while (x <= 0.0);
+
+      if (am*log(x/am)-s*y < -700 || v1<0.00001) {
+        goto restart;
+      }
+
+      e=(1.0+y*y)*exp(am*log(x/am)-s*y);
+    } while (random->uniform() > e);
+  }
+  return x;
+}
+
+/* -------------------------------------------------------------------
+  returns the sum of n independent gaussian noises squared
+  (i.e. equivalent to summing the square of the return values of nn
+   calls to gasdev)
+---------------------------------------------------------------------- */
+
+double FixTempCSVR::sumnoises(int nn) {
+  if (nn == 0) {
+    return 0.0;
+  } else if (nn == 1) {
+    const double rr = random->gaussian();
+    return rr*rr;
+  } else if (nn % 2 == 0) {
+    return 2.0 * gamdev(nn / 2);
+  } else {
+    const double rr = random->gaussian();
+    return  2.0 * gamdev((nn-1) / 2) + rr*rr;
+  }
+}
+
+/* -------------------------------------------------------------------
+  returns the scaling factor for velocities to thermalize
+  the system so it samples the canonical ensemble
+---------------------------------------------------------------------- */
+
+double FixTempCSVR::resamplekin(double ekin_old, double ekin_new) {
+  const double tdof = temperature->dof;
+  const double c1 = exp(-update->dt/t_period);
+  const double c2 = (1.0-c1)*ekin_new/ekin_old/tdof;
+  const double r1 = random->gaussian();
+  const double r2 = sumnoises(tdof - 1);
+
+  const double scale = c1 + c2*(r1*r1+r2) + 2.0*r1*sqrt(c1*c2);
+  return sqrt(scale);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixTempCSVR::reset_target(double t_new)
 {
   t_target = t_start = t_stop = t_new;
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 46b00f9e83..fa4c87a256 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -12,20 +12,20 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_temp_rescale.h"
-#include <cstring>
 
-#include <cmath>
 #include "atom.h"
-#include "force.h"
-#include "group.h"
-#include "update.h"
 #include "comm.h"
-#include "input.h"
-#include "variable.h"
-#include "modify.h"
 #include "compute.h"
 #include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -48,13 +48,12 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = nevery;
   extscalar = 1;
+  ecouple_flag = 1;
   dynamic_group_allow = 1;
 
   tstr = nullptr;
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(&arg[4][2]) + 1;
-    tstr = new char[n];
-    strcpy(tstr,&arg[4][2]);
+  if (utils::strmatch(arg[4],"^v_")) {
+    tstr = utils::strdup(arg[4]+2);
     tstyle = EQUAL;
   } else {
     t_start = utils::numeric(FLERR,arg[4],false,lmp);
@@ -70,9 +69,7 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   // id = fix-ID + temp, compute group = fix group
 
   std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
+  id_temp = utils::strdup(cmd);
   cmd += fmt::format(" {} temp",group->names[igroup]);
   modify->add_compute(cmd);
   tflag = 1;
@@ -98,7 +95,6 @@ int FixTempRescale::setmask()
 {
   int mask = 0;
   mask |= END_OF_STEP;
-  mask |= THERMO_ENERGY;
   return mask;
 }
 
diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index c4bf8120e1..afd3778841 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -13,6 +13,7 @@
 
 #include "fix_vector.h"
 
+#include "arg_info.h"
 #include "compute.h"
 #include "error.h"
 #include "input.h"
@@ -26,13 +27,9 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{COMPUTE,FIX,VARIABLE};
 enum{ONE,RUNNING,WINDOW};
 enum{SCALAR,VECTOR};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
 
 /* ---------------------------------------------------------------------- */
 
@@ -53,27 +50,16 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
 
   nvalues = 0;
   for (int iarg = 4; iarg < narg; iarg++) {
-    if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-    else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-    else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
-    else error->all(FLERR,"Illegal fix vector command");
+    ArgInfo argi(arg[iarg]);
 
-    int n = strlen(arg[iarg]);
-    char *suffix = new char[n];
-    strcpy(suffix,&arg[iarg][2]);
+    which[nvalues] = argi.get_type();
+    argindex[nvalues] = argi.get_index1();
+    ids[nvalues] = argi.copy_name();
 
-    char *ptr = strchr(suffix,'[');
-    if (ptr) {
-      if (suffix[strlen(suffix)-1] != ']')
-        error->all(FLERR,"Illegal fix vector command");
-      argindex[nvalues] = atoi(ptr+1);
-      *ptr = '\0';
-    } else argindex[nvalues] = 0;
-
-    n = strlen(suffix) + 1;
-    ids[nvalues] = new char[n];
-    strcpy(ids[nvalues],suffix);
-    delete [] suffix;
+    if ((argi.get_type() == ArgInfo::UNKNOWN)
+        || (argi.get_type() == ArgInfo::NONE)
+        || (argi.get_dim() > 1))
+      error->all(FLERR,"Illegal fix vector command");
 
     nvalues++;
   }
@@ -82,7 +68,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   // for fix inputs, check that fix frequency is acceptable
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix vector does not exist");
@@ -94,7 +80,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix vector compute vector is accessed out-of-range");
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix vector does not exist");
@@ -108,7 +94,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,
                    "Fix for fix vector not computed at compatible time");
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix vector does not exist");
@@ -124,16 +110,16 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
 
   int value,finalvalue;
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[modify->find_compute(ids[i])];
       if (argindex[0] == 0) value = compute->extscalar;
       else if (compute->extvector >= 0) value = compute->extvector;
       else value = compute->extlist[argindex[0]-1];
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       Fix *fix = modify->fix[modify->find_fix(ids[i])];
       if (argindex[i] == 0) value = fix->extvector;
       else value = fix->extarray;
-    } else if (which[i] == VARIABLE) value = 0;
+    } else if (which[i] == ArgInfo::VARIABLE) value = 0;
     if (i == 0) finalvalue = value;
     else if (value != finalvalue)
       error->all(FLERR,"Fix vector cannot set output array "
@@ -204,19 +190,19 @@ void FixVector::init()
   // set current indices for all computes,fixes,variables
 
   for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
         error->all(FLERR,"Compute ID for fix vector does not exist");
       value2index[i] = icompute;
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for fix vector does not exist");
       value2index[i] = ifix;
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
         error->all(FLERR,"Variable name for fix vector does not exist");
@@ -268,26 +254,26 @@ void FixVector::end_of_step()
 
     // invoke compute if not previously invoked
 
-    if (which[i] == COMPUTE) {
+    if (which[i] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[m];
 
       if (argindex[i] == 0) {
-        if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
           compute->compute_scalar();
-          compute->invoked_flag |= INVOKED_SCALAR;
+          compute->invoked_flag |= Compute::INVOKED_SCALAR;
         }
         result[i] = compute->scalar;
       } else {
-        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         result[i] = compute->vector[argindex[i]-1];
       }
 
     // access fix fields, guaranteed to be ready
 
-    } else if (which[i] == FIX) {
+    } else if (which[i] == ArgInfo::FIX) {
       if (argindex[i] == 0)
         result[i] = modify->fix[m]->compute_scalar();
       else
@@ -295,7 +281,7 @@ void FixVector::end_of_step()
 
     // evaluate equal-style or vector-style variable
 
-    } else if (which[i] == VARIABLE) {
+    } else if (which[i] == ArgInfo::VARIABLE) {
       if (argindex[i] == 0)
         result[i] = input->variable->compute_equal(m);
       else {
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 31aae965d4..677085854c 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -41,9 +41,10 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
+  energy_global_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
-  virial_flag = 1;
 
   // parse args
 
@@ -79,20 +80,16 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
         int side = wallwhich[nwall] % 2;
         if (side == 0) coord0[nwall] = domain->boxlo[dim];
         else coord0[nwall] = domain->boxhi[dim];
-      } else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
+      } else if (utils::strmatch(arg[iarg+1],"^v_")) {
         xstyle[nwall] = VARIABLE;
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        xstr[nwall] = new char[n];
-        strcpy(xstr[nwall],&arg[iarg+1][2]);
+        xstr[nwall] = utils::strdup(arg[iarg+1]+2);
       } else {
         xstyle[nwall] = CONSTANT;
         coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       }
 
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        estr[nwall] = new char[n];
-        strcpy(estr[nwall],&arg[iarg+2][2]);
+      if (utils::strmatch(arg[iarg+2],"^v_")) {
+        estr[nwall] = utils::strdup(arg[iarg+2]+2);
         estyle[nwall] = VARIABLE;
       } else {
         epsilon[nwall] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -100,10 +97,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
       }
 
       if (utils::strmatch(style,"^wall/morse")) {
-        if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-          int n = strlen(&arg[iarg+3][2]) + 1;
-          astr[nwall] = new char[n];
-          strcpy(astr[nwall],&arg[iarg+3][2]);
+        if (utils::strmatch(arg[iarg+3],"^v_")) {
+          astr[nwall] = utils::strdup(arg[iarg+3]+2);
           astyle[nwall] = VARIABLE;
         } else {
           alpha[nwall] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -112,10 +107,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
         ++iarg;
       }
 
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
-        int n = strlen(&arg[iarg+3][2]) + 1;
-        sstr[nwall] = new char[n];
-        strcpy(sstr[nwall],&arg[iarg+3][2]);
+      if (utils::strmatch(arg[iarg+3],"^v_")) {
+        sstr[nwall] = utils::strdup(arg[iarg+3]+2);
         sstyle[nwall] = VARIABLE;
       } else {
         sigma[nwall] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -233,7 +226,6 @@ int FixWall::setmask()
   if (fldflag) mask |= PRE_FORCE;
   else mask |= POST_FORCE;
 
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
@@ -310,12 +302,12 @@ void FixWall::pre_force(int vflag)
 
 void FixWall::post_force(int vflag)
 {
+  // virial setup
 
-  // energy and virial setup
+  v_init(vflag);
+
+  // energy intialize
 
-  eflag = 0;
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
   for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
 
   // coord = current position of wall
diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp
index 864125d93f..ffd950262b 100644
--- a/src/fix_wall_harmonic.cpp
+++ b/src/fix_wall_harmonic.cpp
@@ -67,7 +67,7 @@ void FixWallHarmonic::wall_particle(int m, int which, double coord)
       if (evflag) {
         if (side < 0) vn = -fwall*delta;
         else vn = fwall*delta;
-        v_tally(dim, i, vn);
+        v_tally(dim,i,vn);
       }
     }
 
diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index 0db71122dd..77c3cd368f 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -73,11 +73,9 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
         int side = wallwhich[nwall] % 2;
         if (side == 0) coord0[nwall] = domain->boxlo[dim];
         else coord0[nwall] = domain->boxhi[dim];
-      } else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
+      } else if (utils::strmatch(arg[iarg+1],"^v_")) {
         wallstyle[nwall] = VARIABLE;
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        varstr[nwall] = new char[n];
-        strcpy(varstr[nwall],&arg[iarg+1][2]);
+        varstr[nwall] = utils::strdup(arg[iarg+1]+2);
       } else {
         wallstyle[nwall] = CONSTANT;
         coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index 3107f876de..4d976373a5 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -44,9 +44,10 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extscalar = 1;
   extvector = 1;
+  energy_global_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
-  virial_flag = 1;
 
   // parse args
 
@@ -104,7 +105,6 @@ int FixWallRegion::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
-  mask |= THERMO_ENERGY;
   mask |= POST_FORCE_RESPA;
   mask |= MIN_POST_FORCE;
   return mask;
@@ -234,11 +234,9 @@ void FixWallRegion::post_force(int vflag)
 
   int onflag = 0;
 
-  // energy and virial setup
+  // virial setup
 
-  eflag = 0;
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
+  v_init(vflag);
 
   // region->match() insures particle is in region or on surface, else error
   // if returned contact dist r = 0, is on surface, also an error
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 49743efc0b..7946921d8e 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -20,7 +20,7 @@
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
 #define FMT_VERSION 70103
 
-#ifdef __clang__
+#if defined (__clang__ ) && !defined(__ibmxl__)
 #  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
 #else
 #  define FMT_CLANG_VERSION 0
diff --git a/src/force.cpp b/src/force.cpp
index 1f03206f31..0073366c27 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -849,11 +849,11 @@ void Force::set_special(int narg, char **arg)
 double Force::memory_usage()
 {
   double bytes = 0;
-  if (pair) bytes += static_cast<bigint> (pair->memory_usage());
-  if (bond) bytes += static_cast<bigint> (bond->memory_usage());
-  if (angle) bytes += static_cast<bigint> (angle->memory_usage());
-  if (dihedral) bytes += static_cast<bigint> (dihedral->memory_usage());
-  if (improper) bytes += static_cast<bigint> (improper->memory_usage());
-  if (kspace) bytes += static_cast<bigint> (kspace->memory_usage());
+  if (pair) bytes += pair->memory_usage();
+  if (bond) bytes += bond->memory_usage();
+  if (angle) bytes += angle->memory_usage();
+  if (dihedral) bytes += dihedral->memory_usage();
+  if (improper) bytes += improper->memory_usage();
+  if (kspace) bytes += kspace->memory_usage();
   return bytes;
 }
diff --git a/src/image.cpp b/src/image.cpp
index 4b181ee8b0..0acef0bceb 100644
--- a/src/image.cpp
+++ b/src/image.cpp
@@ -113,6 +113,11 @@ Image::Image(LAMMPS *lmp, int nmap_caller) : Pointers(lmp)
   backLightColor[2] = 0.9;
 
   random = nullptr;
+
+  // MPI_Gatherv vectors
+
+  recvcounts = nullptr;
+  displs = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -134,6 +139,9 @@ Image::~Image()
   memory->destroy(rgbcopy);
 
   if (random) delete random;
+
+  memory->destroy(recvcounts);
+  memory->destroy(displs);
 }
 
 /* ----------------------------------------------------------------------
@@ -334,16 +342,37 @@ void Image::merge()
   // extra SSAO enhancement
   // bcast full image to all procs
   // each works on subset of pixels
-  // gather result back to proc 0
+  // MPI_Gather() result back to proc 0
+  // use Gatherv() if subset of pixels is not the same size on every proc
 
   if (ssao) {
     MPI_Bcast(imageBuffer,npixels*3,MPI_BYTE,0,world);
     MPI_Bcast(surfaceBuffer,npixels*2,MPI_DOUBLE,0,world);
     MPI_Bcast(depthBuffer,npixels,MPI_DOUBLE,0,world);
     compute_SSAO();
-    int pixelPart = height/nprocs * width*3;
-    MPI_Gather(imageBuffer+me*pixelPart,pixelPart,MPI_BYTE,
-               rgbcopy,pixelPart,MPI_BYTE,0,world);
+
+    int pixelstart = 3 * static_cast<int> (1.0*me/nprocs * npixels);
+    int pixelstop = 3 * static_cast<int> (1.0*(me+1)/nprocs * npixels);
+    int mypixels = pixelstop - pixelstart;
+
+    if (npixels % nprocs == 0) {
+      MPI_Gather(imageBuffer+pixelstart,mypixels,MPI_BYTE,
+                 rgbcopy,mypixels,MPI_BYTE,0,world);
+
+    } else {
+      if (recvcounts == nullptr) {
+        memory->create(recvcounts,nprocs,"image:recvcounts");
+        memory->create(displs,nprocs,"image:displs");
+        MPI_Allgather(&mypixels,1,MPI_INT,recvcounts,1,MPI_INT,world);
+        displs[0] = 0;
+        for (int i = 1; i < nprocs; i++)
+          displs[i] = displs[i-1] + recvcounts[i-1];
+      }
+
+      MPI_Gatherv(imageBuffer+pixelstart,mypixels,MPI_BYTE,
+                  rgbcopy,recvcounts,displs,MPI_BYTE,0,world);
+    }
+
     writeBuffer = rgbcopy;
   } else {
     writeBuffer = imageBuffer;
@@ -880,110 +909,117 @@ void Image::compute_SSAO()
         -tanPerPixel / zoom;
   int pixelRadius = (int) trunc (SSAORadius / pixelWidth + 0.5);
 
-  int x,y,s;
-  int hPart = height / nprocs;
-  int index = me * hPart * width;
-  for (y = me * hPart; y < (me + 1) * hPart; y ++) {
-    for (x = 0; x < width; x ++, index ++) {
-      double cdepth = depthBuffer[index];
-      if (cdepth < 0) { continue; }
+  // each proc is assigned a subset of contiguous pixels from the full image
+  // pixels are contiguous in x (columns within a row), then by row
+  // index = pixels from 0 to npixel-1
+  // x = column # from 0 to width-1
+  // y = row # from 0 to height-1
 
-      double sx = surfaceBuffer[index * 2 + 0];
-      double sy = surfaceBuffer[index * 2 + 1];
-      double sin_t = -sqrt(sx*sx + sy*sy);
+  int pixelstart = static_cast<int> (1.0*me/nprocs * npixels);
+  int pixelstop = static_cast<int> (1.0*(me+1)/nprocs * npixels);
 
-      double mytheta = random->uniform() * SSAOJitter;
-      double ao = 0.0;
+  for (int index = pixelstart; index < pixelstop; index++) {
+    int x = index % width;
+    int y = index / width;
 
-      for (s = 0; s < SSAOSamples; s ++) {
-        double hx = cos(mytheta);
-        double hy = sin(mytheta);
-        mytheta += delTheta;
+    double cdepth = depthBuffer[index];
+    if (cdepth < 0) { continue; }
 
-        // multiply by z cross surface tangent
-        // so that dot (aka cos) works here
+    double sx = surfaceBuffer[index * 2 + 0];
+    double sy = surfaceBuffer[index * 2 + 1];
+    double sin_t = -sqrt(sx*sx + sy*sy);
 
-        double scaled_sin_t = sin_t * (hx*sy + hy*sx);
+    double mytheta = random->uniform() * SSAOJitter;
+    double ao = 0.0;
 
-        // Bresenham's line algorithm to march over depthBuffer
+    for (int s = 0; s < SSAOSamples; s ++) {
+      double hx = cos(mytheta);
+      double hy = sin(mytheta);
+      mytheta += delTheta;
 
-        int dx = static_cast<int> (hx * pixelRadius);
-        int dy = static_cast<int> (hy * pixelRadius);
-        int ex = x + dx;
-        if (ex < 0) { ex = 0; } if (ex >= width) { ex = width - 1; }
-        int ey = y + dy;
-        if (ey < 0) { ey = 0; } if (ey >= height) { ey = height - 1; }
-        double delta;
-        int small, large;
-        double lenIncr;
-        if (fabs(hx) > fabs(hy)) {
-          small = (hx > 0) ? 1 : -1;
-          large = (hy > 0) ? width : -width;
-          delta = fabs(hy / hx);
-        } else {
-          small = (hy > 0) ? width : -width;
-          large = (hx > 0) ? 1 : -1;
-          delta = fabs(hx / hy);
+      // multiply by z cross surface tangent
+      // so that dot (aka cos) works here
+
+      double scaled_sin_t = sin_t * (hx*sy + hy*sx);
+
+      // Bresenham's line algorithm to march over depthBuffer
+
+      int dx = static_cast<int> (hx * pixelRadius);
+      int dy = static_cast<int> (hy * pixelRadius);
+      int ex = x + dx;
+      if (ex < 0) { ex = 0; } if (ex >= width) { ex = width - 1; }
+      int ey = y + dy;
+      if (ey < 0) { ey = 0; } if (ey >= height) { ey = height - 1; }
+      double delta;
+      int small, large;
+      double lenIncr;
+      if (fabs(hx) > fabs(hy)) {
+        small = (hx > 0) ? 1 : -1;
+        large = (hy > 0) ? width : -width;
+        delta = fabs(hy / hx);
+      } else {
+        small = (hy > 0) ? width : -width;
+        large = (hx > 0) ? 1 : -1;
+        delta = fabs(hx / hy);
+      }
+      lenIncr = sqrt (1 + delta * delta) * pixelWidth;
+
+      // initialize with one step
+      // because the center point doesn't need testing
+
+      int end = ex + ey * width;
+      int ind = index + small;
+      double len = lenIncr;
+      double err = delta;
+      if (err >= 1.0) {
+        ind += large;
+        err -= 1.0;
+      }
+
+      double minPeak = -1;
+      double peakLen = 0.0;
+      int stepsTaken = 1;
+      while ((small > 0 && ind <= end) || (small < 0 && ind >= end)) {
+        if (ind < 0 || ind >= (width*height)) {
+          break;
         }
-        lenIncr = sqrt (1 + delta * delta) * pixelWidth;
 
-        // initialize with one step
-        // because the center point doesn't need testing
+        // cdepth - depthBuffer B/C we want it in the negative z direction
 
-        int end = ex + ey * width;
-        int ind = index + small;
-        double len = lenIncr;
-        double err = delta;
+        if (minPeak < 0 || (depthBuffer[ind] >= 0 &&
+                            depthBuffer[ind] < minPeak)) {
+          minPeak = depthBuffer[ind];
+          peakLen = len;
+        }
+        ind += small;
+        len += lenIncr;
+        err += delta;
         if (err >= 1.0) {
           ind += large;
           err -= 1.0;
         }
-
-        double minPeak = -1;
-        double peakLen = 0.0;
-        int stepsTaken = 1;
-        while ((small > 0 && ind <= end) || (small < 0 && ind >= end)) {
-          if (ind < 0 || ind >= (width*height)) {
-            break;
-          }
-
-          // cdepth - depthBuffer B/C we want it in the negative z direction
-
-          if (minPeak < 0 || (depthBuffer[ind] >= 0 &&
-                              depthBuffer[ind] < minPeak)) {
-            minPeak = depthBuffer[ind];
-            peakLen = len;
-          }
-          ind += small;
-          len += lenIncr;
-          err += delta;
-          if (err >= 1.0) {
-            ind += large;
-            err -= 1.0;
-          }
-          stepsTaken ++;
-        }
-
-        if (peakLen > 0) {
-          double h = atan ((cdepth - minPeak) / peakLen);
-          ao += saturate(sin (h) - scaled_sin_t);
-        } else {
-          ao += saturate(-scaled_sin_t);
-        }
+        stepsTaken ++;
       }
-      ao /= (double)SSAOSamples;
 
-      double c[3];
-      c[0] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 0]);
-      c[1] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 1]);
-      c[2] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 2]);
-      c[0] *= (1.0 - ao);
-      c[1] *= (1.0 - ao);
-      c[2] *= (1.0 - ao);
-      imageBuffer[index * 3 + 0] = (int) c[0];
-      imageBuffer[index * 3 + 1] = (int) c[1];
-      imageBuffer[index * 3 + 2] = (int) c[2];
+      if (peakLen > 0) {
+        double h = atan ((cdepth - minPeak) / peakLen);
+        ao += saturate(sin (h) - scaled_sin_t);
+      } else {
+        ao += saturate(-scaled_sin_t);
+      }
     }
+    ao /= (double)SSAOSamples;
+
+    double c[3];
+    c[0] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 0]);
+    c[1] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 1]);
+    c[2] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 2]);
+    c[0] *= (1.0 - ao);
+    c[1] *= (1.0 - ao);
+    c[2] *= (1.0 - ao);
+    imageBuffer[index * 3 + 0] = (int) c[0];
+    imageBuffer[index * 3 + 1] = (int) c[1];
+    imageBuffer[index * 3 + 2] = (int) c[2];
   }
 }
 
diff --git a/src/image.h b/src/image.h
index 7df81425d9..1de455d4bd 100644
--- a/src/image.h
+++ b/src/image.h
@@ -73,6 +73,10 @@ class Image : protected Pointers {
   double *depthcopy,*surfacecopy;
   unsigned char *imageBuffer,*rgbcopy,*writeBuffer;
 
+  // MPI_Gatherv
+
+  int *recvcounts,*displs;
+
   // constant view params
 
   double FOV;
diff --git a/src/improper.cpp b/src/improper.cpp
index 6e0f829733..bab1b91fbf 100644
--- a/src/improper.cpp
+++ b/src/improper.cpp
@@ -388,7 +388,7 @@ void Improper::ev_tally(int i1, int i2, int i3, int i4,
 
 double Improper::memory_usage()
 {
-  double bytes = comm->nthreads*maxeatom * sizeof(double);
-  bytes += comm->nthreads*maxvatom*6 * sizeof(double);
+  double bytes = (double)comm->nthreads*maxeatom * sizeof(double);
+  bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double);
   return bytes;
 }
diff --git a/src/improper.h b/src/improper.h
index 9e73be931c..1b3c9b6786 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -26,7 +26,7 @@ class Improper : protected Pointers {
   int *setflag;
   int writedata;                  // 1 if writes coeffs to data file
   double energy;                  // accumulated energies
-  double virial[6];               // accumulated virial
+  double virial[6];               // accumulated virial: xx,yy,zz,xy,xz,yz
   double *eatom,**vatom;          // accumulated per-atom energy/virial
   double **cvatom;                // accumulated per-atom centroid virial
 
diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp
index 9dec9ae363..fd5d76049b 100644
--- a/src/improper_hybrid.cpp
+++ b/src/improper_hybrid.cpp
@@ -350,10 +350,10 @@ void ImproperHybrid::read_restart(FILE *fp)
 
 double ImproperHybrid::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += maxcvatom*9 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += maximproper[m]*5 * sizeof(int);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)maxcvatom*9 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double)maximproper[m]*5 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp
index d9f36b8398..f177ff10d2 100644
--- a/src/improper_zero.cpp
+++ b/src/improper_zero.cpp
@@ -27,7 +27,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ImproperZero::ImproperZero(LAMMPS *lmp) : Improper(lmp), coeffflag(1) {}
+ImproperZero::ImproperZero(LAMMPS *lmp) : Improper(lmp), coeffflag(1)
+{
+  writedata = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/info.cpp b/src/info.cpp
index bf6f14a48a..f1dc96645b 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1449,8 +1449,13 @@ void Info::get_memory_info(double *meminfo)
     meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0;
 #else
 #if defined(__linux__)
+#if defined(__GLIBC__) && __GLIBC_PREREQ(2, 33)
+    struct mallinfo2 mi;
+    mi = mallinfo2();
+#else
     struct mallinfo mi;
     mi = mallinfo();
+#endif
     meminfo[1] = (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0;
 #endif
     struct rusage ru;
diff --git a/src/integrate.cpp b/src/integrate.cpp
index 5c700527a1..f866840f1c 100644
--- a/src/integrate.cpp
+++ b/src/integrate.cpp
@@ -12,12 +12,14 @@
 ------------------------------------------------------------------------- */
 
 #include "integrate.h"
-#include "update.h"
+
+#include "citeme.h"
+#include "compute.h"
 #include "force.h"
-#include "pair.h"
 #include "kspace.h"
 #include "modify.h"
-#include "compute.h"
+#include "pair.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -45,6 +47,7 @@ Integrate::~Integrate()
 
 void Integrate::init()
 {
+  if (lmp->citeme) lmp->citeme->flush();
   update->atimestep = update->ntimestep;
 
   // allow pair and Kspace compute() to be turned off via modify flags
diff --git a/src/irregular.cpp b/src/irregular.cpp
index 548b0e4097..c1c4ff44fb 100644
--- a/src/irregular.cpp
+++ b/src/irregular.cpp
@@ -930,11 +930,11 @@ void Irregular::exchange_data(char *sendbuf, int nbytes, char *recvbuf)
 
   // post all receives, starting after self copies
 
-  bigint offset = num_self*(bigint)nbytes;
+  bigint offset = (bigint)num_self*(bigint)nbytes;
   for (int irecv = 0; irecv < nrecv_proc; irecv++) {
     MPI_Irecv(&recvbuf[offset],num_recv[irecv]*nbytes,MPI_CHAR,
               proc_recv[irecv],0,world,&request[irecv]);
-    offset += num_recv[irecv]*nbytes;
+    offset += (bigint)num_recv[irecv]*nbytes;
   }
 
   // reallocate buf for largest send if necessary
@@ -1054,11 +1054,11 @@ void Irregular::grow_recv(int n)
 double Irregular::memory_usage()
 {
   double bytes = 0;
-  bytes += maxsend*sizeof(double);   // buf_send
-  bytes += maxrecv*sizeof(double);   // buf_recv
-  bytes += maxdbuf*sizeof(double);   // dbuf
-  bytes += maxbuf;                   // buf
-  bytes += 2*maxlocal*sizeof(int);   // mproclist,msizes
-  bytes += 2*nprocs*sizeof(int);     // work1,work2
+  bytes += (double)maxsend*sizeof(double);   // buf_send
+  bytes += (double)maxrecv*sizeof(double);   // buf_recv
+  bytes += (double)maxdbuf*sizeof(double);   // dbuf
+  bytes += (double)maxbuf;                   // buf
+  bytes += (double)2*maxlocal*sizeof(int);   // mproclist,msizes
+  bytes += (double)2*nprocs*sizeof(int);     // work1,work2
   return bytes;
 }
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 5556a5e8d0..f44cc42aaf 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -564,9 +564,9 @@ void KSpace::modify_params(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"kmax/ewald") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      kx_ewald = atoi(arg[iarg+1]);
-      ky_ewald = atoi(arg[iarg+2]);
-      kz_ewald = atoi(arg[iarg+3]);
+      kx_ewald = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      ky_ewald = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
+      kz_ewald = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (kx_ewald < 0 || ky_ewald < 0 || kz_ewald < 0)
         error->all(FLERR,"Bad kspace_modify kmax/ewald parameter");
       if (kx_ewald > 0 && ky_ewald > 0 && kz_ewald > 0)
@@ -583,15 +583,15 @@ void KSpace::modify_params(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"force/disp/real") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      accuracy_real_6 = atof(arg[iarg+1]);
+      accuracy_real_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"force/disp/kspace") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      accuracy_kspace_6 = atof(arg[iarg+1]);
+      accuracy_kspace_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"eigtol") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      splittol = atof(arg[iarg+1]);
+      splittol = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (splittol >= 1.0)
         error->all(FLERR,"Kspace_modify eigtol must be smaller than one");
       iarg += 2;
diff --git a/src/kspace.h b/src/kspace.h
index 978daeace1..4777963d8a 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -32,7 +32,7 @@ class KSpace : protected Pointers {
  public:
   double energy;                 // accumulated energies
   double energy_1,energy_6;
-  double virial[6];              // accumulated virial
+  double virial[6];              // accumulated virial: xx,yy,zz,xy,xz,yz
   double *eatom,**vatom;         // accumulated per-atom energy/virial
   double e2group;                // accumulated group-group energy
   double f2group[3];             // accumulated group-group force
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 69baec5557..277ec4414f 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -129,13 +129,13 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
 
   init_pkg_lists();
 
-  // check if -mpi is first arg
+  // check if -mpicolor is first arg
   // if so, then 2 apps were launched with one mpirun command
   //   this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS
   //     e.g. for client/server coupling with another code
   //     in the future LAMMPS might leverage this in other ways
   //   universe communicator needs to shrink to be just LAMMPS
-  // syntax: -mpi color
+  // syntax: -mpicolor color
   //   color = integer for this app, different than other app(s)
   // do the following:
   //   perform an MPI_Comm_split() to create a new LAMMPS-only subcomm
@@ -145,7 +145,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   //   cscomm is used by CSLIB package to exchange messages w/ other app
 
   int iarg = 1;
-  if (narg-iarg >= 2 && (strcmp(arg[iarg],"-mpi") == 0 ||
+  if (narg-iarg >= 2 && (strcmp(arg[iarg],"-mpicolor") == 0 ||
                          strcmp(arg[iarg],"-m") == 0)) {
     int me,nprocs;
     MPI_Comm_rank(communicator,&me);
@@ -171,6 +171,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   int restart2dump = 0;
   int restartremap = 0;
   int citeflag = 1;
+  int citescreen = CiteMe::TERSE;
+  int citelogfile = CiteMe::VERBOSE;
+  char *citefile = nullptr;
   int helpflag = 0;
 
   suffix = suffix2 = suffixp = nullptr;
@@ -190,7 +193,35 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   iarg = 1;
   while (iarg < narg) {
 
-    if (strcmp(arg[iarg],"-echo") == 0 ||
+    if (strcmp(arg[iarg],"-cite") == 0 ||
+               strcmp(arg[iarg],"-c") == 0) {
+      if (iarg+2 > narg)
+        error->universe_all(FLERR,"Invalid command-line argument");
+
+      if (strcmp(arg[iarg+1],"both") == 0) {
+        citescreen = CiteMe::VERBOSE;
+        citelogfile = CiteMe::VERBOSE;
+        citefile = nullptr;
+      } else if (strcmp(arg[iarg+1],"none") == 0) {
+        citescreen = CiteMe::TERSE;
+        citelogfile = CiteMe::TERSE;
+        citefile = nullptr;
+      } else if (strcmp(arg[iarg+1],"screen") == 0) {
+        citescreen = CiteMe::VERBOSE;
+        citelogfile = CiteMe::TERSE;
+        citefile = nullptr;
+      } else if (strcmp(arg[iarg+1],"log") == 0) {
+        citescreen = CiteMe::TERSE;
+        citelogfile = CiteMe::VERBOSE;
+        citefile = nullptr;
+      } else {
+        citescreen = CiteMe::TERSE;
+        citelogfile = CiteMe::TERSE;
+        citefile = arg[iarg+1];
+      }
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"-echo") == 0 ||
                strcmp(arg[iarg],"-e") == 0) {
       if (iarg+2 > narg)
         error->universe_all(FLERR,"Invalid command-line argument");
@@ -605,7 +636,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
 
   // allocate CiteMe class if enabled
 
-  if (citeflag) citeme = new CiteMe(this);
+  if (citeflag) citeme = new CiteMe(this,citescreen,citelogfile,citefile);
   else citeme = nullptr;
 
   // allocate input class now that MPI is fully setup
@@ -669,8 +700,8 @@ LAMMPS::~LAMMPS()
 {
   const int me = comm->me;
 
-  destroy();
   delete citeme;
+  destroy();
 
   if (num_package) {
     for (int i = 0; i < num_package; i++) {
@@ -811,12 +842,12 @@ void LAMMPS::post_create()
     if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
       error->all(FLERR,"Using suffix omp without USER-OMP package installed");
 
-    if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1");
+    if (strcmp(suffix,"gpu") == 0) input->one("package gpu 0");
     if (strcmp(suffix,"intel") == 0) input->one("package intel 1");
     if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
 
     if (suffix2) {
-      if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1");
+      if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 0");
       if (strcmp(suffix2,"intel") == 0) input->one("package intel 1");
       if (strcmp(suffix2,"omp") == 0) input->one("package omp 0");
     }
@@ -1111,7 +1142,8 @@ void _noopt LAMMPS::help()
           "-kokkos on/off ...          : turn KOKKOS mode on or off (-k)\n"
           "-log none/filename          : where to send log output (-l)\n"
           "-mpicolor color             : which exe in a multi-exe mpirun cmd (-m)\n"
-          "-nocite                     : disable writing log.cite file (-nc)\n"
+          "-cite                       : select citation reminder style (-c)\n"
+          "-nocite                     : disable citation reminder (-nc)\n"
           "-package style ...          : invoke package command (-pk)\n"
           "-partition size1 size2 ...  : assign partition sizes (-p)\n"
           "-plog basename              : basename for partition logs (-pl)\n"
diff --git a/src/lammps.h b/src/lammps.h
index 49d55d4e37..553db6597e 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -56,7 +56,6 @@ class LAMMPS {
   char *exename;                 // pointer to argv[0]
   char ***packargs;              // arguments for cmdline package commands
   int num_package;               // number of cmdline package commands
-  int cite_enable;               // 1 if generating log.cite, 0 if disabled
 
   int clientserver;              // 0 = neither, 1 = client, 2 = server
   void *cslib;                   // client/server messaging via CSlib
@@ -66,9 +65,9 @@ class LAMMPS {
   class AtomKokkos *atomKK;      // KOKKOS version of Atom class
   class MemoryKokkos *memoryKK;  // KOKKOS version of Memory class
 
-  class Python * python;         // Python interface
+  class Python *python;          // Python interface
 
-  class CiteMe *citeme;          // citation info
+  class CiteMe *citeme;          // handle citation info
 
   const char *match_style(const char *style, const char *name);
   static const char * installed_packages[];
diff --git a/src/library.cpp b/src/library.cpp
index 557d746226..2a7bbf07b3 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -2693,7 +2693,7 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
 
     void *vptr = lmp->atom->extract(name);
 
-    if (vptr==nullptr && strstr(name,"f_") == name) { // fix
+    if (vptr==nullptr && utils::strmatch(name,"^f_")) { // fix
 
       fcid = lmp->modify->find_fix(&name[2]);
       if (fcid < 0) {
@@ -2726,7 +2726,7 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
       else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
     }
 
-    if (vptr==nullptr && strstr(name,"c_") == name) { // compute
+    if (vptr==nullptr && utils::strmatch(name,"^c_")) { // compute
 
       fcid = lmp->modify->find_compute(&name[2]);
       if (fcid < 0) {
@@ -2756,9 +2756,10 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
 
 
     }
+
     // property / atom
-    if ( (vptr == nullptr) && ((strstr(name,"d_") == name)
-                               || (strstr(name,"i_") == name))) {
+
+    if ((vptr == nullptr) && (utils::strmatch(name,"^[di]_"))) {
       fcid = lmp->atom->find_custom(&name[2], ltype);
       if (fcid < 0) {
         if (lmp->comm->me == 0)
@@ -2912,7 +2913,7 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
 
     void *vptr = lmp->atom->extract(name);
 
-    if (vptr==nullptr && strstr(name,"f_") == name) { // fix
+    if (vptr==nullptr && utils::strmatch(name,"^f_")) { // fix
 
       fcid = lmp->modify->find_fix(&name[2]);
       if (fcid < 0) {
@@ -2946,7 +2947,7 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
       else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
     }
 
-    if (vptr==nullptr && strstr(name,"c_") == name) { // compute
+    if (vptr==nullptr && utils::strmatch(name,"^c_")) { // compute
 
       fcid = lmp->modify->find_compute(&name[2]);
       if (fcid < 0) {
@@ -2977,7 +2978,7 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
 
     }
 
-    if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
+    if (vptr==nullptr && utils::strmatch(name,"^[di]_")) { // property / atom
 
       fcid = lmp->atom->find_custom(&name[2], ltype);
       if (fcid < 0) {
@@ -3154,7 +3155,7 @@ void lammps_gather_subset(void *handle, char *name,
 
     void *vptr = lmp->atom->extract(name);
 
-    if (vptr==nullptr && strstr(name,"f_") == name) { // fix
+    if (vptr==nullptr && utils::strmatch(name,"^f_")) { // fix
 
       fcid = lmp->modify->find_fix(&name[2]);
       if (fcid < 0) {
@@ -3187,7 +3188,7 @@ void lammps_gather_subset(void *handle, char *name,
       else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
     }
 
-    if (vptr==nullptr && strstr(name,"c_") == name) { // compute
+    if (vptr==nullptr && utils::strmatch(name,"^c_")) { // compute
 
       fcid = lmp->modify->find_compute(&name[2]);
       if (fcid < 0) {
@@ -3218,7 +3219,7 @@ void lammps_gather_subset(void *handle, char *name,
 
     }
 
-    if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
+    if (vptr==nullptr && utils::strmatch(name,"^[di]_")) { // property / atom
 
       fcid = lmp->atom->find_custom(&name[2], ltype);
       if (fcid < 0) {
@@ -3392,7 +3393,7 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data)
 
     void *vptr = lmp->atom->extract(name);
 
-    if (vptr==nullptr && strstr(name,"f_") == name) { // fix
+    if (vptr==nullptr && utils::strmatch(name,"^f_")) { // fix
 
       fcid = lmp->modify->find_fix(&name[2]);
       if (fcid < 0) {
@@ -3418,7 +3419,7 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data)
       else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
     }
 
-    if (vptr==nullptr && strstr(name,"c_") == name) { // compute
+    if (vptr==nullptr && utils::strmatch(name,"^c_")) { // compute
 
       fcid = lmp->modify->find_compute(&name[2]);
       if (fcid < 0) {
@@ -3449,7 +3450,7 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data)
 
     }
 
-    if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
+    if (vptr==nullptr && utils::strmatch(name,"^[di]_")) { // property / atom
 
       fcid = lmp->atom->find_custom(&name[2], ltype);
       if (fcid < 0) {
@@ -3590,7 +3591,7 @@ void lammps_scatter_subset(void *handle, char *name,int type, int count,
 
     void *vptr = lmp->atom->extract(name);
 
-    if (vptr==nullptr && strstr(name,"f_") == name) { // fix
+    if (vptr==nullptr && utils::strmatch(name,"^f_")) { // fix
 
       fcid = lmp->modify->find_fix(&name[2]);
       if (fcid < 0) {
@@ -3616,7 +3617,7 @@ void lammps_scatter_subset(void *handle, char *name,int type, int count,
       else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
     }
 
-    if (vptr==nullptr && strstr(name,"c_") == name) { // compute
+    if (vptr==nullptr && utils::strmatch(name,"^c_")) { // compute
 
       fcid = lmp->modify->find_compute(&name[2]);
       if (fcid < 0) {
@@ -3645,7 +3646,7 @@ void lammps_scatter_subset(void *handle, char *name,int type, int count,
       else vptr = (void *) lmp->modify->compute[fcid]->array_atom;
     }
 
-    if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
+    if (vptr==nullptr && utils::strmatch(name,"^[di]_")) { // property / atom
 
       fcid = lmp->atom->find_custom(&name[2], ltype);
       if (fcid < 0) {
@@ -4127,16 +4128,18 @@ void lammps_get_os_info(char *buffer, int buf_size)
 /* ---------------------------------------------------------------------- */
 
 /** This function is used to query whether LAMMPS was compiled with
- *  a real MPI library or in serial.
+ *  a real MPI library or in serial. For the real MPI library it
+ *  reports the size of the MPI communicator in bytes (4 or 8),
+ *  which allows to check for compatibility with a hosting code.
  *
- * \return 0 when compiled with MPI STUBS, otherwise 1 */
+ * \return 0 when compiled with MPI STUBS, otherwise the MPI_Comm size in bytes */
 
 int lammps_config_has_mpi_support()
 {
 #ifdef MPI_STUBS
   return 0;
 #else
-  return 1;
+  return sizeof(MPI_Comm);
 #endif
 }
 
diff --git a/src/main.cpp b/src/main.cpp
index 582de6999c..8e8e1ee3b0 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -58,6 +58,10 @@ int main(int argc, char **argv)
     MPI_Barrier(MPI_COMM_WORLD);
     MPI_Finalize();
     exit(1);
+  } catch(fmt::format_error &fe) {
+    fprintf(stderr,"fmt::format_error: %s\n", fe.what());
+    MPI_Abort(MPI_COMM_WORLD, 1);
+    exit(1);
   }
 #else
   LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);
diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index 2116324494..df74ad5be2 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -396,7 +396,7 @@ void quat_to_mat_trans(const double *quat, double mat[3][3])
    compute space-frame inertia tensor of an ellipsoid
    radii = 3 radii of ellipsoid
    quat = orientiation quaternion of ellipsoid
-   return symmetric inertia tensor as 6-vector in Voigt notation
+   return symmetric inertia tensor as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
 void inertia_ellipsoid(double *radii, double *quat, double mass,
@@ -424,7 +424,7 @@ void inertia_ellipsoid(double *radii, double *quat, double mass,
    compute space-frame inertia tensor of a line segment in 2d
    length = length of line
    theta = orientiation of line
-   return symmetric inertia tensor as 6-vector in Voigt notation
+   return symmetric inertia tensor as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
 void inertia_line(double length, double theta, double mass, double *inertia)
@@ -462,7 +462,7 @@ void inertia_line(double length, double theta, double mass, double *inertia)
    S = 1/24 [2 1 1]
             [1 2 1]
             [1 1 2]
-   return symmetric inertia tensor as 6-vector in Voigt notation
+   return symmetric inertia tensor as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
 void inertia_triangle(double *v0, double *v1, double *v2,
@@ -503,7 +503,7 @@ void inertia_triangle(double *v0, double *v1, double *v2,
    compute space-frame inertia tensor of a triangle
    idiag = previously computed diagonal inertia tensor
    quat = orientiation quaternion of triangle
-   return symmetric inertia tensor as 6-vector in Voigt notation
+   return symmetric inertia tensor as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
 void inertia_triangle(double *idiag, double *quat, double /*mass*/,
diff --git a/src/math_extra.h b/src/math_extra.h
index 390538efdb..767ae3f531 100644
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -95,7 +95,7 @@ namespace MathExtra {
                         double dt);
 
   // shape matrix operations
-  // upper-triangular 3x3 matrix stored in Voigt notation as 6-vector
+  // upper-triangular 3x3 matrix stored in Voigt ordering as 6-vector
 
   inline void multiply_shape_shape(const double *one, const double *two,
                                    double *ans);
@@ -593,7 +593,7 @@ inline void MathExtra::scalar_times3(const double f, double m[3][3])
 
 /* ----------------------------------------------------------------------
    multiply 2 shape matrices
-   upper-triangular 3x3, stored as 6-vector in Voigt notation
+   upper-triangular 3x3, stored as 6-vector in Voigt ordering
 ------------------------------------------------------------------------- */
 
 inline void MathExtra::multiply_shape_shape(const double *one,
diff --git a/src/memory.h b/src/memory.h
index 64685feac0..d85eb64a36 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -410,18 +410,18 @@ class Memory : protected Pointers {
     nbytes = ((bigint) sizeof(TYPE ***)) * n1;
     array = (TYPE ****) smalloc(nbytes,name);
 
-    int i,j,k;
+    bigint i,j,k;
     bigint m1,m2;
     bigint n = 0;
     for (i = 0; i < n1; i++) {
-      m2 = ((bigint) i) * n2;
+      m2 = i * n2;
       array[i] = &plane[m2];
       for (j = 0; j < n2; j++) {
-        m1 = ((bigint) i) * n2 + j;
-        m2 = ((bigint) i) * n2*n3 + j*n3;
+        m1 = i * n2 + j;
+        m2 = i * n2*n3 + j*n3;
         plane[m1] = &cube[m2];
         for (k = 0; k < n3; k++) {
-          m1 = ((bigint) i) * n2*n3 + j*n3 + k;
+          m1 = i * n2*n3 + j*n3 + k;
           cube[m1] = &data[n];
           n += n4;
         }
diff --git a/src/minimize.cpp b/src/minimize.cpp
index a909afdaa5..8e55d6e0ea 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -13,6 +13,7 @@
 
 #include "minimize.h"
 
+#include "citeme.h"
 #include "domain.h"
 #include "error.h"
 #include "finish.h"
@@ -46,6 +47,7 @@ void Minimize::command(int narg, char **arg)
   if (update->etol < 0.0 || update->ftol < 0.0)
     error->all(FLERR,"Illegal minimize command");
 
+  if (lmp->citeme) lmp->citeme->flush();
   update->whichflag = 2;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + update->nsteps;
diff --git a/src/modify.cpp b/src/modify.cpp
index f3ebb03c38..0b6a6ca823 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -46,8 +46,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   n_initial_integrate = n_post_integrate = 0;
   n_pre_exchange = n_pre_neighbor = n_post_neighbor = 0;
   n_pre_force = n_pre_reverse = n_post_force = 0;
-  n_final_integrate = n_end_of_step = n_thermo_energy = 0;
-  n_thermo_energy_atom = 0;
+  n_final_integrate = n_end_of_step = 0;
+  n_energy_couple = n_energy_global = n_energy_atom = 0;
   n_initial_integrate_respa = n_post_integrate_respa = 0;
   n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
   n_min_pre_exchange = n_min_pre_force = n_min_pre_reverse = 0;
@@ -60,7 +60,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   list_pre_exchange = list_pre_neighbor = list_post_neighbor = nullptr;
   list_pre_force = list_pre_reverse = list_post_force = nullptr;
   list_final_integrate = list_end_of_step = nullptr;
-  list_thermo_energy = list_thermo_energy_atom = nullptr;
+  list_energy_couple = list_energy_global = list_energy_atom = nullptr;
   list_initial_integrate_respa = list_post_integrate_respa = nullptr;
   list_pre_force_respa = list_post_force_respa = nullptr;
   list_final_integrate_respa = nullptr;
@@ -137,8 +137,9 @@ Modify::~Modify()
   delete [] list_post_force;
   delete [] list_final_integrate;
   delete [] list_end_of_step;
-  delete [] list_thermo_energy;
-  delete [] list_thermo_energy_atom;
+  delete [] list_energy_couple;
+  delete [] list_energy_global;
+  delete [] list_energy_atom;
   delete [] list_initial_integrate_respa;
   delete [] list_post_integrate_respa;
   delete [] list_pre_force_respa;
@@ -218,8 +219,9 @@ void Modify::init()
   list_init(POST_FORCE,n_post_force,list_post_force);
   list_init(FINAL_INTEGRATE,n_final_integrate,list_final_integrate);
   list_init_end_of_step(END_OF_STEP,n_end_of_step,list_end_of_step);
-  list_init_thermo_energy(THERMO_ENERGY,n_thermo_energy,list_thermo_energy);
-  list_init_thermo_energy_atom(n_thermo_energy_atom,list_thermo_energy_atom);
+  list_init_energy_couple(n_energy_couple,list_energy_couple);
+  list_init_energy_global(n_energy_global,list_energy_global);
+  list_init_energy_atom(n_energy_atom,list_energy_atom);
 
   list_init(INITIAL_INTEGRATE_RESPA,
             n_initial_integrate_respa,list_initial_integrate_respa);
@@ -486,31 +488,45 @@ void Modify::end_of_step()
 }
 
 /* ----------------------------------------------------------------------
-   thermo energy call, only for relevant fixes
-   called by Thermo class
-   compute_scalar() is fix call to return energy
+   coupling energy call, only for relevant fixes
+   each thermostsat fix returns this via compute_scalar()
+   ecouple = cumulative energy added to reservoir by thermostatting
 ------------------------------------------------------------------------- */
 
-double Modify::thermo_energy()
+double Modify::energy_couple()
 {
   double energy = 0.0;
-  for (int i = 0; i < n_thermo_energy; i++)
-    energy += fix[list_thermo_energy[i]]->compute_scalar();
+  for (int i = 0; i < n_energy_couple; i++)
+    energy += fix[list_energy_couple[i]]->compute_scalar();
   return energy;
 }
 
 /* ----------------------------------------------------------------------
-   per-atom thermo energy call, only for relevant fixes
+   global energy call, only for relevant fixes
+   they return energy via compute_scalar()
+   called by compute pe
+------------------------------------------------------------------------- */
+
+double Modify::energy_global()
+{
+  double energy = 0.0;
+  for (int i = 0; i < n_energy_global; i++)
+    energy += fix[list_energy_global[i]]->compute_scalar();
+  return energy;
+}
+
+/* ----------------------------------------------------------------------
+   peratom energy call, only for relevant fixes
    called by compute pe/atom
 ------------------------------------------------------------------------- */
 
-void Modify::thermo_energy_atom(int nlocal, double *energy)
+void Modify::energy_atom(int nlocal, double *energy)
 {
   int i,j;
   double *eatom;
 
-  for (i = 0; i < n_thermo_energy_atom; i++) {
-    eatom = fix[list_thermo_energy_atom[i]]->eatom;
+  for (i = 0; i < n_energy_atom; i++) {
+    eatom = fix[list_energy_atom[i]]->eatom;
     if (!eatom) continue;
     for (j = 0; j < nlocal; j++) energy[j] += eatom[j];
   }
@@ -1345,7 +1361,7 @@ int Modify::find_compute(const std::string &id)
 void Modify::clearstep_compute()
 {
   for (int icompute = 0; icompute < ncompute; icompute++)
-    compute[icompute]->invoked_flag = 0;
+    compute[icompute]->invoked_flag = Compute::INVOKED_NONE;
 }
 
 /* ----------------------------------------------------------------------
@@ -1632,43 +1648,60 @@ void Modify::list_init_end_of_step(int mask, int &n, int *&list)
 }
 
 /* ----------------------------------------------------------------------
-   create list of fix indices for thermo energy fixes
-   only added to list if fix has THERMO_ENERGY mask set,
-   and its thermo_energy flag was set via fix_modify
+   create list of fix indices for fixes that compute reservoir coupling energy
+   only added to list if fix has ecouple_flag set
 ------------------------------------------------------------------------- */
 
-void Modify::list_init_thermo_energy(int mask, int &n, int *&list)
+void Modify::list_init_energy_couple(int &n, int *&list)
 {
   delete [] list;
 
   n = 0;
   for (int i = 0; i < nfix; i++)
-    if (fmask[i] & mask && fix[i]->thermo_energy) n++;
+    if (fix[i]->ecouple_flag) n++;
   list = new int[n];
 
   n = 0;
   for (int i = 0; i < nfix; i++)
-    if (fmask[i] & mask && fix[i]->thermo_energy) list[n++] = i;
+    if (fix[i]->ecouple_flag) list[n++] = i;
 }
 
 /* ----------------------------------------------------------------------
-   create list of fix indices for peratom thermo energy fixes
-   only added to list if fix has its peatom_flag set,
-   and its thermo_energy flag was set via fix_modify
+   create list of fix indices for fixes that compute global energy
+   only added to list if fix has energy_global_flag and thermo_energy set
 ------------------------------------------------------------------------- */
 
-void Modify::list_init_thermo_energy_atom(int &n, int *&list)
+void Modify::list_init_energy_global(int &n, int *&list)
 {
   delete [] list;
 
   n = 0;
   for (int i = 0; i < nfix; i++)
-    if (fix[i]->peatom_flag && fix[i]->thermo_energy) n++;
+    if (fix[i]->energy_global_flag && fix[i]->thermo_energy) n++;
   list = new int[n];
 
   n = 0;
   for (int i = 0; i < nfix; i++)
-    if (fix[i]->peatom_flag && fix[i]->thermo_energy) list[n++] = i;
+    if (fix[i]->energy_global_flag && fix[i]->thermo_energy) list[n++] = i;
+}
+
+/* ----------------------------------------------------------------------
+   create list of fix indices for fixes that compute peratom energy
+   only added to list if fix has energy_peratom_flag and thermo_energy set
+------------------------------------------------------------------------- */
+
+void Modify::list_init_energy_atom(int &n, int *&list)
+{
+  delete [] list;
+
+  n = 0;
+  for (int i = 0; i < nfix; i++)
+    if (fix[i]->energy_peratom_flag && fix[i]->thermo_energy) n++;
+  list = new int[n];
+
+  n = 0;
+  for (int i = 0; i < nfix; i++)
+    if (fix[i]->energy_peratom_flag && fix[i]->thermo_energy) list[n++] = i;
 }
 
 /* ----------------------------------------------------------------------
@@ -1697,8 +1730,8 @@ double Modify::memory_usage()
 {
   double bytes = 0;
   for (int i = 0; i < nfix; i++)
-    bytes += static_cast<bigint> (fix[i]->memory_usage());
+    bytes += fix[i]->memory_usage();
   for (int i = 0; i < ncompute; i++)
-    bytes += static_cast<bigint> (compute[i]->memory_usage());
+    bytes += compute[i]->memory_usage();
   return bytes;
 }
diff --git a/src/modify.h b/src/modify.h
index a347e8486d..ba8efd6525 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -33,7 +33,8 @@ class Modify : protected Pointers {
   int n_initial_integrate,n_post_integrate,n_pre_exchange;
   int n_pre_neighbor,n_post_neighbor;
   int n_pre_force,n_pre_reverse,n_post_force;
-  int n_final_integrate,n_end_of_step,n_thermo_energy,n_thermo_energy_atom;
+  int n_final_integrate,n_end_of_step;
+  int n_energy_couple,n_energy_global,n_energy_atom;
   int n_initial_integrate_respa,n_post_integrate_respa;
   int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa;
   int n_min_pre_exchange,n_min_pre_neighbor,n_min_post_neighbor;
@@ -69,8 +70,9 @@ class Modify : protected Pointers {
   virtual void post_force(int);
   virtual void final_integrate();
   virtual void end_of_step();
-  virtual double thermo_energy();
-  virtual void thermo_energy_atom(int, double *);
+  virtual double energy_couple();
+  virtual double energy_global();
+  virtual void energy_atom(int, double *);
   virtual void post_run();
   virtual void create_attribute(int);
 
@@ -135,8 +137,8 @@ class Modify : protected Pointers {
   int *list_initial_integrate,*list_post_integrate;
   int *list_pre_exchange,*list_pre_neighbor,*list_post_neighbor;
   int *list_pre_force,*list_pre_reverse,*list_post_force;
-  int *list_final_integrate,*list_end_of_step,*list_thermo_energy;
-  int *list_thermo_energy_atom;
+  int *list_final_integrate,*list_end_of_step;
+  int *list_energy_couple,*list_energy_global,*list_energy_atom;
   int *list_initial_integrate_respa,*list_post_integrate_respa;
   int *list_pre_force_respa,*list_post_force_respa;
   int *list_final_integrate_respa;
@@ -163,8 +165,9 @@ class Modify : protected Pointers {
 
   void list_init(int, int &, int *&);
   void list_init_end_of_step(int, int &, int *&);
-  void list_init_thermo_energy(int, int &, int *&);
-  void list_init_thermo_energy_atom(int &, int *&);
+  void list_init_energy_couple(int &, int *&);
+  void list_init_energy_global(int &, int *&);
+  void list_init_energy_atom(int &, int *&);
   void list_init_dofflag(int &, int *&);
   void list_init_compute();
 
diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp
index 4d0713991c..d866804adc 100644
--- a/src/my_pool_chunk.cpp
+++ b/src/my_pool_chunk.cpp
@@ -174,9 +174,9 @@ template <class T>
 void MyPoolChunk<T>::allocate(int ibin) {
   int oldpage = npage;
   npage += pagedelta;
-  freelist = (int *) realloc(freelist,npage*chunkperpage*sizeof(int));
-  pages = (T **) realloc(pages,npage*sizeof(T *));
-  whichbin = (int *) realloc(whichbin,npage*sizeof(int));
+  freelist = (int *) realloc(freelist,sizeof(int)*npage*chunkperpage);
+  pages = (T **) realloc(pages,sizeof(T *)*npage);
+  whichbin = (int *) realloc(whichbin,sizeof(int)*npage);
   if (!freelist || !pages) {
     errorflag = 2;
     return;
@@ -189,11 +189,11 @@ void MyPoolChunk<T>::allocate(int ibin) {
 #if defined(LAMMPS_MEMALIGN)
     void *ptr;
     if (posix_memalign(&ptr, LAMMPS_MEMALIGN,
-                       chunkperpage*chunksize[ibin]*sizeof(T)))
+                       sizeof(T)*chunkperpage*chunksize[ibin]))
       errorflag = 2;
     pages[i] = (T *) ptr;
 #else
-    pages[i] = (T *) malloc(chunkperpage*chunksize[ibin]*sizeof(T));
+    pages[i] = (T *) malloc(sizeof(T)*chunkperpage*chunksize[ibin]);
     if (!pages[i]) errorflag = 2;
 #endif
   }
@@ -211,11 +211,11 @@ void MyPoolChunk<T>::allocate(int ibin) {
 
 template <class T>
 double MyPoolChunk<T>::size() const {
-  double bytes = npage*chunkperpage*sizeof(int);
-  bytes += npage*sizeof(T *);
-  bytes += npage*sizeof(int);
+  double bytes = (double)npage*chunkperpage*sizeof(int);
+  bytes += (double)npage*sizeof(T *);
+  bytes += (double)npage*sizeof(int);
   for (int i=0; i < npage; ++i)
-    bytes += chunkperpage*chunksize[i]*sizeof(T);
+    bytes += (double)chunkperpage*chunksize[i]*sizeof(T);
 
   return bytes;
 }
diff --git a/src/nbin.cpp b/src/nbin.cpp
index 8f9b1c9f1c..e2024b81f8 100644
--- a/src/nbin.cpp
+++ b/src/nbin.cpp
@@ -156,7 +156,7 @@ int NBin::coord2bin(double *x)
 double NBin::memory_usage()
 {
   double bytes = 0;
-  bytes += maxbin*sizeof(int);
-  bytes += 2*maxatom*sizeof(int);
+  bytes += (double)maxbin*sizeof(int);
+  bytes += (double)2*maxatom*sizeof(int);
   return bytes;
 }
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index cc1ecdd0bd..308ecbbf6e 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -299,7 +299,7 @@ double NeighList::memory_usage()
   double bytes = 0;
   bytes += memory->usage(ilist,maxatom);
   bytes += memory->usage(numneigh,maxatom);
-  bytes += maxatom * sizeof(int *);
+  bytes += (double)maxatom * sizeof(int *);
 
   int nmypage = comm->nthreads;
 
@@ -311,7 +311,7 @@ double NeighList::memory_usage()
   if (respainner) {
     bytes += memory->usage(ilist_inner,maxatom);
     bytes += memory->usage(numneigh_inner,maxatom);
-    bytes += maxatom * sizeof(int *);
+    bytes += (double)maxatom * sizeof(int *);
     if (ipage_inner) {
       for (int i = 0; i < nmypage; i++)
         bytes += ipage_inner[i].size();
@@ -321,7 +321,7 @@ double NeighList::memory_usage()
   if (respamiddle) {
     bytes += memory->usage(ilist_middle,maxatom);
     bytes += memory->usage(numneigh_middle,maxatom);
-    bytes += maxatom * sizeof(int *);
+    bytes += (double)maxatom * sizeof(int *);
     if (ipage_middle) {
       for (int i = 0; i < nmypage; i++)
         bytes += ipage_middle[i].size();
diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp
index 0d4818fbe1..8c8168952e 100644
--- a/src/neigh_request.cpp
+++ b/src/neigh_request.cpp
@@ -225,6 +225,8 @@ void NeighRequest::copy_request(NeighRequest *other, int skipflag)
   int i,j;
   int ntypes = atom->ntypes;
 
+  skip = other->skip;
+
   if (other->iskip) {
     iskip = new int[ntypes+1];
     for (i = 1; i <= ntypes; i++)
diff --git a/src/nstencil.cpp b/src/nstencil.cpp
index bcfc0d4d9b..90de8dcf3c 100644
--- a/src/nstencil.cpp
+++ b/src/nstencil.cpp
@@ -229,8 +229,8 @@ double NStencil::memory_usage()
     bytes += memory->usage(stencil,maxstencil);
     bytes += memory->usage(stencilxyz,maxstencil,3);
   } else if (neighstyle == Neighbor::MULTI) {
-    bytes += atom->ntypes*maxstencil_multi * sizeof(int);
-    bytes += atom->ntypes*maxstencil_multi * sizeof(double);
+    bytes += (double)atom->ntypes*maxstencil_multi * sizeof(int);
+    bytes += (double)atom->ntypes*maxstencil_multi * sizeof(double);
   }
   return bytes;
 }
diff --git a/src/ntopo.cpp b/src/ntopo.cpp
index a4f8db7517..78b7cca1b0 100644
--- a/src/ntopo.cpp
+++ b/src/ntopo.cpp
@@ -209,10 +209,10 @@ void NTopo::dihedral_check(int nlist, int **list)
 double NTopo::memory_usage()
 {
   double bytes = 0;
-  bytes += 3*maxbond * sizeof(int);
-  bytes += 4*maxangle * sizeof(int);
-  bytes += 5*maxdihedral * sizeof(int);
-  bytes += 5*maximproper * sizeof(int);
+  bytes += (double)3*maxbond * sizeof(int);
+  bytes += (double)4*maxangle * sizeof(int);
+  bytes += (double)5*maxdihedral * sizeof(int);
+  bytes += (double)5*maximproper * sizeof(int);
   return bytes;
 }
 
diff --git a/src/output.cpp b/src/output.cpp
index 0e190f2e86..828796b873 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -664,10 +664,8 @@ void Output::set_thermo(int narg, char **arg)
   delete [] var_thermo;
   var_thermo = nullptr;
 
-  if (strstr(arg[0],"v_") == arg[0]) {
-    int n = strlen(&arg[0][2]) + 1;
-    var_thermo = new char[n];
-    strcpy(var_thermo,&arg[0][2]);
+  if (utils::strmatch(arg[0],"^v_")) {
+    var_thermo = utils::strdup(arg[0]+2);
   } else {
     thermo_every = utils::inumeric(FLERR,arg[0],false,lmp);
     if (thermo_every < 0) error->all(FLERR,"Illegal thermo command");
@@ -712,7 +710,7 @@ void Output::create_restart(int narg, char **arg)
   int every = 0;
   int varflag = 0;
 
-  if (strstr(arg[0],"v_") == arg[0]) varflag = 1;
+  if (utils::strmatch(arg[0],"^v_")) varflag = 1;
   else every = utils::inumeric(FLERR,arg[0],false,lmp);
 
   if (!varflag && every == 0) {
@@ -745,9 +743,7 @@ void Output::create_restart(int narg, char **arg)
 
     if (varflag) {
       delete [] var_restart_single;
-      int n = strlen(&arg[0][2]) + 1;
-      var_restart_single = new char[n];
-      strcpy(var_restart_single,&arg[0][2]);
+      var_restart_single = utils::strdup(arg[0]+2);
       restart_every_single = 0;
     } else restart_every_single = every;
 
@@ -763,9 +759,7 @@ void Output::create_restart(int narg, char **arg)
 
     if (varflag) {
       delete [] var_restart_double;
-      int n = strlen(&arg[0][2]) + 1;
-      var_restart_double = new char[n];
-      strcpy(var_restart_double,&arg[0][2]);
+      var_restart_double = utils::strdup(arg[0]+2);
       restart_every_double = 0;
     } else restart_every_double = every;
 
diff --git a/src/pair.cpp b/src/pair.cpp
index afc5eb2785..739d364e57 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -1836,9 +1836,9 @@ void Pair::hessian_twobody(double fforce, double dfac, double delr[3], double ph
 
 double Pair::memory_usage()
 {
-  double bytes = comm->nthreads*maxeatom * sizeof(double);
-  bytes += comm->nthreads*maxvatom*6 * sizeof(double);
-  bytes += comm->nthreads*maxcvatom*9 * sizeof(double);
+  double bytes = (double)comm->nthreads*maxeatom * sizeof(double);
+  bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double);
+  bytes += (double)comm->nthreads*maxcvatom*9 * sizeof(double);
   return bytes;
 }
 
diff --git a/src/pair.h b/src/pair.h
index 5801941458..9bca64fbf3 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -35,7 +35,7 @@ class Pair : protected Pointers {
   static int instance_total;     // # of Pair classes ever instantiated
 
   double eng_vdwl,eng_coul;      // accumulated energies
-  double virial[6];              // accumulated virial
+  double virial[6];              // accumulated virial: xx,yy,zz,xy,xz,yz
   double *eatom,**vatom;         // accumulated per-atom energy/virial
   double **cvatom;               // accumulated per-atom centroid virial
 
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index de2f180d44..0b6e6513a3 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -736,10 +736,10 @@ void PairCoulStreitz::ewald_sum(double qi, double qj, double zj, double r,
 
 double PairCoulStreitz::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += nmax * sizeof(int);
-  bytes += MAXNEIGH * nmax * sizeof(int);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)nmax * sizeof(int);
+  bytes += (double)MAXNEIGH * nmax * sizeof(int);
   return bytes;
 }
 
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 3026c9c741..377364b8e5 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -1078,9 +1078,9 @@ int PairHybrid::check_ijtype(int itype, int jtype, char *substyle)
 
 double PairHybrid::memory_usage()
 {
-  double bytes = maxeatom * sizeof(double);
-  bytes += maxvatom*6 * sizeof(double);
-  bytes += maxcvatom*9 * sizeof(double);
+  double bytes = (double)maxeatom * sizeof(double);
+  bytes += (double)maxvatom*6 * sizeof(double);
+  bytes += (double)maxcvatom*9 * sizeof(double);
   for (int m = 0; m < nstyles; m++) bytes += styles[m]->memory_usage();
   return bytes;
 }
diff --git a/src/pair_table.cpp b/src/pair_table.cpp
index 124e9139ec..7e331a16a4 100644
--- a/src/pair_table.cpp
+++ b/src/pair_table.cpp
@@ -195,9 +195,9 @@ void PairTable::allocate()
   memory->create(cutsq,nt,nt,"pair:cutsq");
   memory->create(tabindex,nt,nt,"pair:tabindex");
 
-  memset(&setflag[0][0],0,nt*nt*sizeof(int));
-  memset(&cutsq[0][0],0,nt*nt*sizeof(double));
-  memset(&tabindex[0][0],0,nt*nt*sizeof(int));
+  memset(&setflag[0][0],0,sizeof(int)*nt*nt);
+  memset(&cutsq[0][0],0,sizeof(double)*nt*nt);
+  memset(&tabindex[0][0],0,sizeof(int)*nt*nt);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index 9e94a53046..2092a03b79 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -44,10 +44,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
   axis = arg[2][0];
 
   if (axis == 'x') {
-    if (strstr(arg[3],"v_") == arg[3]) {
-      int n = strlen(arg[3]+2) + 1;
-      c1str = new char[n];
-      strcpy(c1str,arg[3]+2);
+    if (utils::strmatch(arg[3],"^v_")) {
+      c1str = utils::strdup(arg[3]+2);
       c1 = 0.0;
       c1style = VARIABLE;
       varshape = 1;
@@ -55,10 +53,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
       c1 = yscale*utils::numeric(FLERR,arg[3],false,lmp);
       c1style = CONSTANT;
     }
-    if (strstr(arg[4],"v_") == arg[4]) {
-      int n = strlen(arg[4]+2) + 1;
-      c2str = new char[n];
-      strcpy(c2str,arg[4]+2);
+    if (utils::strmatch(arg[4],"^v_")) {
+      c2str = utils::strdup(arg[4]+2);
       c2 = 0.0;
       c2style = VARIABLE;
       varshape = 1;
@@ -67,10 +63,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
       c2style = CONSTANT;
     }
   } else if (axis == 'y') {
-    if (strstr(arg[3],"v_") == arg[3]) {
-      int n = strlen(arg[3]+2) + 1;
-      c1str = new char[n];
-      strcpy(c1str,arg[3]+2);
+    if (utils::strmatch(arg[3],"^v_")) {
+      c1str = utils::strdup(arg[3]+2);
       c1 = 0.0;
       c1style = VARIABLE;
       varshape = 1;
@@ -78,10 +72,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
       c1 = xscale*utils::numeric(FLERR,arg[3],false,lmp);
       c1style = CONSTANT;
     }
-    if (strstr(arg[4],"v_") == arg[4]) {
-      int n = strlen(arg[4]+2) + 1;
-      c2str = new char[n];
-      strcpy(c2str,arg[4]+2);
+    if (utils::strmatch(arg[4],"^v_")) {
+      c2str = utils::strdup(arg[4]+2);
       c2 = 0.0;
       c2style = VARIABLE;
       varshape = 1;
@@ -90,10 +82,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
       c2style = CONSTANT;
     }
   } else if (axis == 'z') {
-    if (strstr(arg[3],"v_") == arg[3]) {
-      int n = strlen(arg[3]+2) + 1;
-      c1str = new char[n];
-      strcpy(c1str,arg[3]+2);
+    if (utils::strmatch(arg[3],"^v_")) {
+      c1str = utils::strdup(arg[3]+2);
       c1 = 0.0;
       c1style = VARIABLE;
       varshape = 1;
@@ -101,10 +91,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
       c1 = xscale*utils::numeric(FLERR,arg[3],false,lmp);
       c1style = CONSTANT;
     }
-    if (strstr(arg[4],"v_") == arg[4]) {
-      int n = strlen(arg[4]+2) + 1;
-      c2str = new char[n];
-      strcpy(c2str,arg[4]+2);
+    if (utils::strmatch(arg[4],"^v_")) {
+      c2str = utils::strdup(arg[4]+2);
       c2 = 0.0;
       c2style = VARIABLE;
       varshape = 1;
@@ -114,10 +102,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  if (strstr(arg[5],"v_") == arg[5]) {
-    int n = strlen(&arg[5][2]) + 1;
-    rstr = new char[n];
-    strcpy(rstr,&arg[5][2]);
+  if (utils::strmatch(arg[5],"^v_")) {
+    rstr = utils::strdup(arg[5]+2);
     radius = 0.0;
     rstyle = VARIABLE;
     varshape = 1;
diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp
index 34773d25fb..8921cbd456 100644
--- a/src/region_sphere.cpp
+++ b/src/region_sphere.cpp
@@ -32,10 +32,8 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
 {
   options(narg-6,&arg[6]);
 
-  if (strstr(arg[2],"v_") == arg[2]) {
-    int n = strlen(arg[2]+2) + 1;
-    xstr = new char[n];
-    strcpy(xstr,arg[2]+2);
+  if (utils::strmatch(arg[2],"^v_")) {
+    xstr = utils::strdup(arg[2]+2);
     xc = 0.0;
     xstyle = VARIABLE;
     varshape = 1;
@@ -44,10 +42,8 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
     xstyle = CONSTANT;
   }
 
-  if (strstr(arg[3],"v_") == arg[3]) {
-    int n = strlen(arg[3]+2) + 1;
-    ystr = new char[n];
-    strcpy(ystr,arg[3]+2);
+  if (utils::strmatch(arg[3],"^v_")) {
+    ystr = utils::strdup(arg[3]+2);
     yc = 0.0;
     ystyle = VARIABLE;
     varshape = 1;
@@ -56,10 +52,8 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
     ystyle = CONSTANT;
   }
 
-  if (strstr(arg[4],"v_") == arg[4]) {
-    int n = strlen(arg[4]+2) + 1;
-    zstr = new char[n];
-    strcpy(zstr,arg[4]+2);
+  if (utils::strmatch(arg[4],"^v_")) {
+    zstr = utils::strdup(arg[4]+2);
     zc = 0.0;
     zstyle = VARIABLE;
     varshape = 1;
@@ -68,10 +62,8 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
     zstyle = CONSTANT;
   }
 
-  if (strstr(arg[5],"v_") == arg[5]) {
-    int n = strlen(&arg[5][2]) + 1;
-    rstr = new char[n];
-    strcpy(rstr,&arg[5][2]);
+  if (utils::strmatch(arg[5],"^v_")) {
+    rstr = utils::strdup(arg[5]+2);
     radius = 0.0;
     rstyle = VARIABLE;
     varshape = 1;
diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h
index 7c5c53e2ba..02a7f77e8d 100644
--- a/src/reset_atom_ids.h
+++ b/src/reset_atom_ids.h
@@ -37,7 +37,7 @@ class ResetIDs : protected Pointers {
     int ilocal;
   };
 
-  #if defined(LMP_QSORT)
+#if defined(LMP_QSORT)
   // static variable across all ResetID objects, for qsort callback
   static AtomRvous *sortrvous;
 #endif
diff --git a/src/set.cpp b/src/set.cpp
index 6763ffa633..fdc0c37bfd 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -71,9 +71,7 @@ void Set::command(int narg, char **arg)
   else if (strcmp(arg[0],"region") == 0) style = REGION_SELECT;
   else error->all(FLERR,"Illegal set command");
 
-  int n = strlen(arg[1]) + 1;
-  id = new char[n];
-  strcpy(id,arg[1]);
+  id = utils::strdup(arg[1]);
   select = nullptr;
   selection(atom->nlocal);
 
@@ -92,7 +90,7 @@ void Set::command(int narg, char **arg)
 
     if (strcmp(arg[iarg],"type") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       set(TYPE);
       iarg += 2;
@@ -141,7 +139,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"mol") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->molecule_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -150,49 +148,49 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"x") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(X);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"y") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(Y);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"z") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(Z);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vx") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VX);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vy") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VY);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vz") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VZ);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"charge") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->q_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -201,7 +199,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"mass") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rmass_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -210,11 +208,11 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"shape") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+      if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
       else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+      if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->ellipsoid_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -223,7 +221,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"length") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->line_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -232,7 +230,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"tri") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->tri_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -241,11 +239,11 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"dipole") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+      if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
       else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+      if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->mu_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -267,13 +265,13 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"spin") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+      if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
       else xvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+      if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) varparse(arg[iarg+4],4);
+      if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4);
       else zvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
       if (!atom->sp_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -295,13 +293,13 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"quat") == 0) {
       if (iarg+5 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+      if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
       else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+      if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) varparse(arg[iarg+4],4);
+      if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4);
       else wvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
       if (!atom->ellipsoid_flag && !atom->tri_flag && !atom->body_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -320,7 +318,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"theta") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
         dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
         dvalue *= MY_PI/180.0;
@@ -342,11 +340,11 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"angmom") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+      if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
       else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+      if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->angmom_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -355,11 +353,11 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"omega") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+      if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
       else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+      if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->omega_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -368,7 +366,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"diameter") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->radius_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -378,7 +376,7 @@ void Set::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"density") == 0 ||
                (strcmp(arg[iarg],"density/disc") == 0)) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rmass_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -394,7 +392,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"volume") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->vfrac_flag)
         error->all(FLERR,"Cannot set this attribute for this atom style");
@@ -407,17 +405,17 @@ void Set::command(int narg, char **arg)
       ximageflag = yimageflag = zimageflag = 0;
       if (strcmp(arg[iarg+1],"NULL") != 0) {
         ximageflag = 1;
-        if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+        if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
         else ximage = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       }
       if (strcmp(arg[iarg+2],"NULL") != 0) {
         yimageflag = 1;
-        if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+        if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
         else yimage = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
       }
       if (strcmp(arg[iarg+3],"NULL") != 0) {
         zimageflag = 1;
-        if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+        if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
         else zimage = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       }
       if (ximageflag && ximage && !domain->xperiodic)
@@ -474,7 +472,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"sph/e") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->esph_flag)
         error->all(FLERR,"Cannot set meso/e for this atom style");
@@ -483,7 +481,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"sph/cv") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->cv_flag)
             error->all(FLERR,"Cannot set meso/cv for this atom style");
@@ -492,7 +490,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"sph/rho") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rho_flag)
         error->all(FLERR,"Cannot set meso/rho for this atom style");
@@ -502,7 +500,7 @@ void Set::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"edpd/temp") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
-      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
         dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
@@ -515,7 +513,7 @@ void Set::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"edpd/cv") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
-      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
         dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
@@ -528,7 +526,7 @@ void Set::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"cc") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
-      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
         cc_index = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
         dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -541,7 +539,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"smd/mass/density") == 0) {
           if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-          if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+          if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
           else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
           if (!atom->smd_flag)
             error->all(FLERR,"Cannot set smd/mass/density for this atom style");
@@ -550,7 +548,7 @@ void Set::command(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"smd/contact/radius") == 0) {
           if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-          if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+          if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
           else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
           if (!atom->smd_flag)
             error->all(FLERR,"Cannot set smd/contact/radius "
@@ -561,7 +559,7 @@ void Set::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"dpd/theta") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
-      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
         dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
@@ -571,9 +569,9 @@ void Set::command(int narg, char **arg)
       set(DPDTHETA);
       iarg += 2;
 
-    } else if (strstr(arg[iarg],"i_") == arg[iarg]) {
+    } else if (utils::strmatch(arg[iarg],"^i_")) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       int flag;
       index_custom = atom->find_custom(&arg[iarg][2],flag);
@@ -582,9 +580,9 @@ void Set::command(int narg, char **arg)
       set(INAME);
       iarg += 2;
 
-    } else if (strstr(arg[iarg],"d_") == arg[iarg]) {
+    } else if (utils::strmatch(arg[iarg],"^d_")) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
-      if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       int flag;
       index_custom = atom->find_custom(&arg[iarg][2],flag);
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 9197f88084..7e14fe37c0 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -18,6 +18,7 @@
 #include "thermo.h"
 
 #include "angle.h"
+#include "arg_info.h"
 #include "atom.h"
 #include "bond.h"
 #include "comm.h"
@@ -54,13 +55,14 @@ using namespace MathConst;
 
 // step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain,
 // part, timeremain
-// atoms, temp, press, pe, ke, etotal, enthalpy
+// atoms, temp, press, pe, ke, etotal
 // evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail
-// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz,
+// enthalpy, ecouple, econserve
+// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz
 // xlat, ylat, zlat
-// bonds, angles, dihedrals, impropers,
+// bonds, angles, dihedrals, impropers
 // pxx, pyy, pzz, pxy, pxz, pyz
-// fmax, fnorm, nbuild, ndanger,
+// fmax, fnorm, nbuild, ndanger
 // cella, cellb, cellc, cellalpha, cellbeta, cellgamma
 
 // customize a new thermo style by adding a DEFINE to this list
@@ -73,9 +75,6 @@ enum{ONELINE,MULTILINE};
 enum{INT,FLOAT,BIGINT};
 enum{SCALAR,VECTOR,ARRAY};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
 
 #define DELTA 8
 
@@ -339,19 +338,19 @@ void Thermo::compute(int flag)
 
   for (i = 0; i < ncompute; i++)
     if (compute_which[i] == SCALAR) {
-      if (!(computes[i]->invoked_flag & INVOKED_SCALAR)) {
+      if (!(computes[i]->invoked_flag & Compute::INVOKED_SCALAR)) {
         computes[i]->compute_scalar();
-        computes[i]->invoked_flag |= INVOKED_SCALAR;
+        computes[i]->invoked_flag |= Compute::INVOKED_SCALAR;
       }
     } else if (compute_which[i] == VECTOR) {
-      if (!(computes[i]->invoked_flag & INVOKED_VECTOR)) {
+      if (!(computes[i]->invoked_flag & Compute::INVOKED_VECTOR)) {
         computes[i]->compute_vector();
-        computes[i]->invoked_flag |= INVOKED_VECTOR;
+        computes[i]->invoked_flag |= Compute::INVOKED_VECTOR;
       }
     } else if (compute_which[i] == ARRAY) {
-      if (!(computes[i]->invoked_flag & INVOKED_ARRAY)) {
+      if (!(computes[i]->invoked_flag & Compute::INVOKED_ARRAY)) {
         computes[i]->compute_array();
-        computes[i]->invoked_flag |= INVOKED_ARRAY;
+        computes[i]->invoked_flag |= Compute::INVOKED_ARRAY;
       }
     }
 
@@ -381,6 +380,7 @@ void Thermo::compute(int flag)
 
   if (me == 0) {
     utils::logmesg(lmp,line);
+    if (screen && flushflag) fflush(screen);
     if (logfile && flushflag) fflush(logfile);
   }
 
@@ -753,11 +753,6 @@ void Thermo::parse_fields(char *str)
       addfield("TotEng",&Thermo::compute_etotal,FLOAT);
       index_temp = add_compute(id_temp,SCALAR);
       index_pe = add_compute(id_pe,SCALAR);
-    } else if (word == "enthalpy") {
-      addfield("Enthalpy",&Thermo::compute_enthalpy,FLOAT);
-      index_temp = add_compute(id_temp,SCALAR);
-      index_press_scalar = add_compute(id_press,SCALAR);
-      index_pe = add_compute(id_pe,SCALAR);
 
     } else if (word == "evdwl") {
       addfield("E_vdwl",&Thermo::compute_evdwl,FLOAT);
@@ -790,6 +785,19 @@ void Thermo::parse_fields(char *str)
       addfield("E_tail",&Thermo::compute_etail,FLOAT);
       index_pe = add_compute(id_pe,SCALAR);
 
+    } else if (word == "enthalpy") {
+      addfield("Enthalpy",&Thermo::compute_enthalpy,FLOAT);
+      index_temp = add_compute(id_temp,SCALAR);
+      index_press_scalar = add_compute(id_press,SCALAR);
+      index_pe = add_compute(id_pe,SCALAR);
+    } else if (word == "ecouple") {
+      addfield("Ecouple",&Thermo::compute_ecouple,FLOAT);
+      index_pe = add_compute(id_pe,SCALAR);
+    } else if (word == "econserve") {
+      addfield("Econserve",&Thermo::compute_econserve,FLOAT);
+      index_temp = add_compute(id_temp,SCALAR);
+      index_pe = add_compute(id_pe,SCALAR);
+
     } else if (word == "vol") {
       addfield("Volume",&Thermo::compute_vol,FLOAT);
     } else if (word == "density") {
@@ -879,35 +887,25 @@ void Thermo::parse_fields(char *str)
     } else if (word == "cellgamma") {
       addfield("CellGamma",&Thermo::compute_cellgamma,FLOAT);
 
-    // compute value = c_ID, fix value = f_ID, variable value = v_ID
-    // count trailing [] and store int arguments
+      // compute value = c_ID, fix value = f_ID, variable value = v_ID
+      // count trailing [] and store int arguments
 
-    } else if ((word.substr(0, 2) == "c_") || (word.substr(0, 2) == "f_") ||
-               (word.substr(0, 2) == "v_")) {
+    } else {
+      ArgInfo argi(word);
 
-      int n =  word.length() - 1;
-      char *id = new char[n];
-      strcpy(id, &word.c_str()[2]);
+      if ((argi.get_type() == ArgInfo::UNKNOWN)
+          || (argi.get_type() == ArgInfo::NONE)
+          || (argi.get_dim() > 2))
+        error->all(FLERR,"Unknown keyword in thermo_style custom command");
 
-      // parse zero or one or two trailing brackets from ID
+      // process zero or one or two trailing brackets
       // argindex1,argindex2 = int inside each bracket pair, 0 if no bracket
 
-      char *ptr = strchr(id,'[');
-      if (ptr == nullptr) argindex1[nfield] = argindex2[nfield] = 0;
-      else {
-        *ptr = '\0';
-        argindex1[nfield] =
-          (int) input->variable->int_between_brackets(ptr,0);
-        ptr++;
-        if (*ptr == '[') {
-          argindex2[nfield] =
-            (int) input->variable->int_between_brackets(ptr,0);
-          ptr++;
-        } else argindex2[nfield] = 0;
-      }
+      argindex1[nfield] = argi.get_index1();
+      argindex2[nfield] = (argi.get_dim() > 1) ? argi.get_index2() : 0;
 
-      if (word[0] == 'c') {
-        n = modify->find_compute(id);
+      if (argi.get_type() == ArgInfo::COMPUTE) {
+        int n = modify->find_compute(argi.get_name());
         if (n < 0) error->all(FLERR,"Could not find thermo custom compute ID");
         if (argindex1[nfield] == 0 && modify->compute[n]->scalar_flag == 0)
           error->all(FLERR,"Thermo compute does not compute scalar");
@@ -929,15 +927,15 @@ void Thermo::parse_fields(char *str)
         }
 
         if (argindex1[nfield] == 0)
-          field2index[nfield] = add_compute(id, SCALAR);
+          field2index[nfield] = add_compute(argi.get_name(), SCALAR);
         else if (argindex2[nfield] == 0)
-          field2index[nfield] = add_compute(id, VECTOR);
+          field2index[nfield] = add_compute(argi.get_name(), VECTOR);
         else
-          field2index[nfield] = add_compute(id, ARRAY);
+          field2index[nfield] = add_compute(argi.get_name(), ARRAY);
         addfield(word.c_str(), &Thermo::compute_compute, FLOAT);
 
-      } else if (word[0] == 'f') {
-        n = modify->find_fix(id);
+      } else if (argi.get_type() == ArgInfo::FIX) {
+        int n = modify->find_fix(argi.get_name());
         if (n < 0) error->all(FLERR,"Could not find thermo custom fix ID");
         if (argindex1[nfield] == 0 && modify->fix[n]->scalar_flag == 0)
           error->all(FLERR,"Thermo fix does not compute scalar");
@@ -958,11 +956,11 @@ void Thermo::parse_fields(char *str)
             error->all(FLERR,"Thermo fix array is accessed out-of-range");
         }
 
-        field2index[nfield] = add_fix(id);
+        field2index[nfield] = add_fix(argi.get_name());
         addfield(word.c_str(), &Thermo::compute_fix, FLOAT);
 
-      } else if (word[0] == 'v') {
-        n = input->variable->find(id);
+      } else if (argi.get_type() == ArgInfo::VARIABLE) {
+        int n = input->variable->find(argi.get_name());
         if (n < 0)
           error->all(FLERR,"Could not find thermo custom variable name");
         if (argindex1[nfield] == 0 && input->variable->equalstyle(n) == 0)
@@ -974,14 +972,10 @@ void Thermo::parse_fields(char *str)
         if (argindex2[nfield])
           error->all(FLERR,"Thermo custom variable cannot have two indices");
 
-        field2index[nfield] = add_variable(id);
+        field2index[nfield] = add_variable(argi.get_name());
         addfield(word.c_str(), &Thermo::compute_variable, FLOAT);
       }
-
-      delete [] id;
-
-    } else error->all(FLERR,"Unknown keyword in thermo_style custom command");
-
+    }
   }
 }
 
@@ -1161,9 +1155,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (temperature->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
+    } else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
       temperature->compute_scalar();
-      temperature->invoked_flag |= INVOKED_SCALAR;
+      temperature->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     compute_temp();
 
@@ -1175,9 +1169,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
       pressure->compute_scalar();
-      pressure->invoked_flag |= INVOKED_SCALAR;
+      pressure->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     compute_press();
 
@@ -1191,7 +1185,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
                    "is not current");
     } else {
       pe->compute_scalar();
-      pe->invoked_flag |= INVOKED_SCALAR;
+      pe->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     compute_pe();
 
@@ -1203,9 +1197,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (temperature->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
+    } else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
       temperature->compute_scalar();
-      temperature->invoked_flag |= INVOKED_SCALAR;
+      temperature->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     compute_ke();
 
@@ -1219,7 +1213,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
                    "is not current");
     } else {
       pe->compute_scalar();
-      pe->invoked_flag |= INVOKED_SCALAR;
+      pe->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     if (!temperature)
       error->all(FLERR,"Thermo keyword in variable requires "
@@ -1228,12 +1222,98 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (temperature->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
+    } else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
       temperature->compute_scalar();
-      temperature->invoked_flag |= INVOKED_SCALAR;
+      temperature->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     compute_etotal();
 
+  } else if (strcmp(word,"evdwl") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_evdwl();
+
+  } else if (strcmp(word,"ecoul") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_ecoul();
+
+  } else if (strcmp(word,"epair") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_epair();
+
+  } else if (strcmp(word,"ebond") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_ebond();
+
+  } else if (strcmp(word,"eangle") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_eangle();
+
+  } else if (strcmp(word,"edihed") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_edihed();
+
+  } else if (strcmp(word,"eimp") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_eimp();
+
+  } else if (strcmp(word,"emol") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_emol();
+
+  } else if (strcmp(word,"elong") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    if (!pe)
+      error->all(FLERR,
+                 "Thermo keyword in variable requires thermo to use/init pe");
+    pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    compute_elong();
+
+  } else if (strcmp(word,"etail") == 0) {
+    if (update->eflag_global != update->ntimestep)
+      error->all(FLERR,"Energy was not tallied on needed timestep");
+    compute_etail();
+
   } else if (strcmp(word,"enthalpy") == 0) {
     if (!pe)
       error->all(FLERR,
@@ -1244,7 +1324,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
                    "is not current");
     } else {
       pe->compute_scalar();
-      pe->invoked_flag |= INVOKED_SCALAR;
+      pe->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     if (!temperature)
       error->all(FLERR,"Thermo keyword in variable requires "
@@ -1253,9 +1333,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (temperature->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
+    } else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
       temperature->compute_scalar();
-      temperature->invoked_flag |= INVOKED_SCALAR;
+      temperature->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     if (!pressure)
       error->all(FLERR,"Thermo keyword in variable requires "
@@ -1264,97 +1344,38 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_scalar != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
       pressure->compute_scalar();
-      pressure->invoked_flag |= INVOKED_SCALAR;
+      pressure->invoked_flag |= Compute::INVOKED_SCALAR;
     }
     compute_enthalpy();
 
-  } else if (strcmp(word,"evdwl") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
+  } else if (strcmp(word,"ecouple") == 0) compute_ecouple();
+
+  else if (strcmp(word,"econserve") == 0) {
     if (!pe)
       error->all(FLERR,
                  "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_evdwl();
-
-  } else if (strcmp(word,"ecoul") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_ecoul();
-
-  } else if (strcmp(word,"epair") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_epair();
-
-  } else if (strcmp(word,"ebond") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_ebond();
-
-  } else if (strcmp(word,"eangle") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_eangle();
-
-  } else if (strcmp(word,"edihed") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_edihed();
-
-  } else if (strcmp(word,"eimp") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_eimp();
-
-  } else if (strcmp(word,"emol") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_emol();
-
-  } else if (strcmp(word,"elong") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    if (!pe)
-      error->all(FLERR,
-                 "Thermo keyword in variable requires thermo to use/init pe");
-    pe->invoked_flag |= INVOKED_SCALAR;
-    compute_elong();
-
-  } else if (strcmp(word,"etail") == 0) {
-    if (update->eflag_global != update->ntimestep)
-      error->all(FLERR,"Energy was not tallied on needed timestep");
-    compute_etail();
+    if (update->whichflag == 0) {
+      if (pe->invoked_scalar != update->ntimestep)
+        error->all(FLERR,"Compute used in variable thermo keyword between runs "
+                   "is not current");
+    } else {
+      pe->compute_scalar();
+      pe->invoked_flag |= Compute::INVOKED_SCALAR;
+    }
+    if (!temperature)
+      error->all(FLERR,"Thermo keyword in variable requires "
+                 "thermo to use/init temp");
+    if (update->whichflag == 0) {
+      if (temperature->invoked_scalar != update->ntimestep)
+        error->all(FLERR,"Compute used in variable thermo keyword between runs "
+                   "is not current");
+    } else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
+      temperature->compute_scalar();
+      temperature->invoked_flag |= Compute::INVOKED_SCALAR;
+    }
+    compute_econserve();
 
   } else if (strcmp(word,"vol") == 0) compute_vol();
   else if (strcmp(word,"density") == 0) compute_density();
@@ -1385,9 +1406,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_vector != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
       pressure->compute_vector();
-      pressure->invoked_flag |= INVOKED_VECTOR;
+      pressure->invoked_flag |= Compute::INVOKED_VECTOR;
     }
     compute_pxx();
 
@@ -1399,9 +1420,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_vector != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
       pressure->compute_vector();
-      pressure->invoked_flag |= INVOKED_VECTOR;
+      pressure->invoked_flag |= Compute::INVOKED_VECTOR;
     }
     compute_pyy();
 
@@ -1413,9 +1434,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_vector != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
       pressure->compute_vector();
-      pressure->invoked_flag |= INVOKED_VECTOR;
+      pressure->invoked_flag |= Compute::INVOKED_VECTOR;
     }
     compute_pzz();
 
@@ -1427,9 +1448,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_vector != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
       pressure->compute_vector();
-      pressure->invoked_flag |= INVOKED_VECTOR;
+      pressure->invoked_flag |= Compute::INVOKED_VECTOR;
     }
     compute_pxy();
 
@@ -1441,9 +1462,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_vector != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
       pressure->compute_vector();
-      pressure->invoked_flag |= INVOKED_VECTOR;
+      pressure->invoked_flag |= Compute::INVOKED_VECTOR;
     }
     compute_pxz();
 
@@ -1455,9 +1476,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
       if (pressure->invoked_vector != update->ntimestep)
         error->all(FLERR,"Compute used in variable thermo keyword between runs "
                    "is not current");
-    } else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
+    } else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
       pressure->compute_vector();
-      pressure->invoked_flag |= INVOKED_VECTOR;
+      pressure->invoked_flag |= Compute::INVOKED_VECTOR;
     }
     compute_pyz();
   }
@@ -1721,27 +1742,26 @@ void Thermo::compute_ke()
 void Thermo::compute_etotal()
 {
   compute_pe();
-  double ke = temperature->scalar;
-  ke *= 0.5 * temperature->dof * force->boltz;
-  if (normflag) ke /= natoms;
-  dvalue += ke;
+  double dvalue_pe = dvalue;
+  compute_ke();
+  dvalue += dvalue_pe;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void Thermo::compute_enthalpy()
+void Thermo::compute_ecouple()
+{
+  dvalue = modify->energy_couple();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_econserve()
 {
   compute_etotal();
-  double etmp = dvalue;
-
-  compute_vol();
-  double vtmp = dvalue;
-  if (normflag) vtmp /= natoms;
-
-  compute_press();
-  double ptmp = dvalue;
-
-  dvalue = etmp + ptmp*vtmp/(force->nktv2p);
+  double dvalue_etotal = dvalue;
+  compute_ecouple();
+  dvalue += dvalue_etotal;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1867,6 +1887,24 @@ void Thermo::compute_etail()
   } else dvalue = 0.0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void Thermo::compute_enthalpy()
+{
+  compute_etotal();
+  double etmp = dvalue;
+
+  compute_vol();
+  double vtmp = dvalue;
+  if (normflag) vtmp /= natoms;
+
+  compute_press();
+  double ptmp = dvalue;
+
+  dvalue = etmp + ptmp*vtmp/(force->nktv2p);
+}
+
+
 /* ---------------------------------------------------------------------- */
 
 void Thermo::compute_vol()
diff --git a/src/thermo.h b/src/thermo.h
index def8cead65..90ce41c6e4 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -143,7 +143,6 @@ class Thermo : protected Pointers {
   void compute_pe();
   void compute_ke();
   void compute_etotal();
-  void compute_enthalpy();
 
   void compute_evdwl();
   void compute_ecoul();
@@ -156,6 +155,10 @@ class Thermo : protected Pointers {
   void compute_elong();
   void compute_etail();
 
+  void compute_enthalpy();
+  void compute_ecouple();
+  void compute_econserve();
+
   void compute_vol();
   void compute_density();
   void compute_lx();
diff --git a/src/update.cpp b/src/update.cpp
index d52e5a742f..7c4b6b888e 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -54,6 +54,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
   eflag_atom = vflag_atom = 0;
 
   dt_default = 1;
+  dt = 0.0;
   unit_style = nullptr;
   set_units("lj");
 
diff --git a/src/utils.cpp b/src/utils.cpp
index 80800397d3..bf88238d4a 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -69,6 +69,10 @@ extern "C"
   /** Match text against a (simplified) regular expression
    * (regexp will be compiled automatically). */
   static int  re_match(const char *text, const char *pattern);
+
+  /** Match find substring that matches a (simplified) regular expression
+   * (regexp will be compiled automatically). */
+  static int  re_find(const char *text, const char *pattern, int *matchlen);
 }
 
 ////////////////////////////////////////////////////////////////////////
@@ -104,6 +108,21 @@ bool utils::strmatch(const std::string &text, const std::string &pattern)
   return (pos >= 0);
 }
 
+/** This function is a companion function to utils::strmatch(). Arguments
+ *  and logic is the same, but instead of a boolean, it returns the
+ *  sub-string that matches the regex pattern.  There can be only one match.
+ *  This can be used as a more flexible alternative to strstr().
+ */
+std::string utils::strfind(const std::string &text, const std::string &pattern)
+{
+  int matchlen;
+  const int pos = re_find(text.c_str(),pattern.c_str(),&matchlen);
+  if ((pos >=0) && (matchlen > 0))
+    return text.substr(pos,matchlen);
+  else
+    return "";
+}
+
 /** This function simplifies the repetitive task of outputting some
  * message to both the screen and/or the log file. In combination
  * with using fmt::format(), which returns the formatted text
@@ -546,6 +565,18 @@ int utils::expand_args(const char *file, int line, int narg, char **arg,
   return newarg;
 }
 
+/* ----------------------------------------------------------------------
+   Make copy of string in new storage. Works like the (non-portable)
+   C-style strdup() but also accepts a C++ string as argument.
+------------------------------------------------------------------------- */
+
+char *utils::strdup(const std::string &text)
+{
+  char *tmp = new char[text.size()+1];
+  strcpy(tmp,text.c_str());
+  return tmp;
+}
+
 /* ----------------------------------------------------------------------
    Return string without leading or trailing whitespace
 ------------------------------------------------------------------------- */
@@ -588,6 +619,9 @@ std::string utils::utf8_subst(const std::string &line)
     // UTF-8 2-byte character
     if ((in[i] & 0xe0U) == 0xc0U) {
       if ((i+1) < len) {
+        // NON-BREAKING SPACE (U+00A0)
+        if ((in[i] == 0xc2U) && (in[i+1] == 0xa0U))
+          out += ' ', ++i;
         // MODIFIER LETTER PLUS SIGN (U+02D6)
         if ((in[i] == 0xcbU) && (in[i+1] == 0x96U))
           out += '+', ++i;
@@ -598,6 +632,48 @@ std::string utils::utf8_subst(const std::string &line)
     // UTF-8 3-byte character
     } else if ((in[i] & 0xf0U) == 0xe0U) {
       if ((i+2) < len) {
+        // EN QUAD (U+2000)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x80U))
+          out += ' ', i += 2;
+        // EM QUAD (U+2001)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x81U))
+          out += ' ', i += 2;
+        // EN SPACE (U+2002)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x82U))
+          out += ' ', i += 2;
+        // EM SPACE (U+2003)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x83U))
+          out += ' ', i += 2;
+        // THREE-PER-EM SPACE (U+2004)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x84U))
+          out += ' ', i += 2;
+        // FOUR-PER-EM SPACE (U+2005)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x85U))
+          out += ' ', i += 2;
+        // SIX-PER-EM SPACE (U+2006)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x86U))
+          out += ' ', i += 2;
+        // FIGURE SPACE (U+2007)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x87U))
+          out += ' ', i += 2;
+        // PUNCTUATION SPACE (U+2008)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x88U))
+          out += ' ', i += 2;
+        // THIN SPACE (U+2009)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x89U))
+          out += ' ', i += 2;
+        // HAIR SPACE (U+200A)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x8aU))
+          out += ' ', i += 2;
+        // ZERO WIDTH SPACE (U+200B)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x8bU))
+          out += ' ', i += 2;
+        // NARROW NO-BREAK SPACE (U+202F)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0xafU))
+          out += ' ', i += 2;
+        // WORD JOINER (U+2060)
+        if ((in[i] == 0xe2U) && (in[i+1] == 0x81U) && (in[i+2] == 0xa0U))
+          out += ' ', i += 2;
         // INVISIBLE SEPARATOR (U+2063)
         if ((in[i] == 0xe2U) && (in[i+1] == 0x81U) && (in[i+2] == 0xa3U))
           out += ' ', i += 2;
@@ -607,6 +683,9 @@ std::string utils::utf8_subst(const std::string &line)
         // MINUS SIGN (U+2212)
         if ((in[i] == 0xe2U) && (in[i+1] == 0x88U) && (in[i+2] == 0x92U))
           out += '-', i += 2;
+        // ZERO WIDTH NO-BREAK SPACE (U+FEFF)
+        if ((in[i] == 0xefU) && (in[i+1] == 0xbbU) && (in[i+2] == 0xbfU))
+          out += ' ', i += 2;
       }
     // UTF-8 4-byte character
     } else if ((in[i] & 0xe8U) == 0xf0U) {
@@ -1198,16 +1277,16 @@ static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi,
 /* ------------------------------------------------------------------ */
 
 extern "C" {
+
   /* Typedef'd pointer to get abstract datatype. */
   typedef struct regex_t *re_t;
+  typedef struct regex_context_t *re_ctx_t;
 
   /* Compile regex string pattern to a regex_t-array. */
-  static re_t re_compile(const char *pattern);
-
+  static re_t re_compile(re_ctx_t context, const char *pattern);
 
   /* Find matches of the compiled pattern inside text. */
-  static int  re_matchp(const char *text, re_t pattern);
-
+  static int  re_matchp(const char *text, re_t pattern, int *matchlen);
 
 /* Definitions: */
 
@@ -1225,14 +1304,34 @@ extern "C" {
     union {
       unsigned char  ch;   /*      the character itself             */
       unsigned char *ccl;  /*  OR  a pointer to characters in class */
-    };
+    } u;
   } regex_t;
 
+  typedef struct regex_context_t {
+    /* MAX_REGEXP_OBJECTS is the max number of symbols in the expression.
+       MAX_CHAR_CLASS_LEN determines the size of buffer for chars in all char-classes in the expression. */
+    regex_t re_compiled[MAX_REGEXP_OBJECTS];
+    unsigned char ccl_buf[MAX_CHAR_CLASS_LEN];
+  } regex_context_t;
+
+  int re_match(const char *text, const char *pattern)
+  {
+    regex_context_t context;
+    int dummy;
+    return re_matchp(text, re_compile(&context, pattern), &dummy);
+  }
+
+  int re_find(const char *text, const char *pattern, int *matchlen)
+  {
+    regex_context_t context;
+    return re_matchp(text, re_compile(&context, pattern), matchlen);
+  }
+
 /* Private function declarations: */
-  static int matchpattern(regex_t *pattern, const char *text);
+  static int matchpattern(regex_t *pattern, const char *text, int *matchlen);
   static int matchcharclass(char c, const char *str);
-  static int matchstar(regex_t p, regex_t *pattern, const char *text);
-  static int matchplus(regex_t p, regex_t *pattern, const char *text);
+  static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen);
+  static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen);
   static int matchone(regex_t p, char c);
   static int matchdigit(char c);
   static int matchint(char c);
@@ -1241,26 +1340,23 @@ extern "C" {
   static int matchwhitespace(char c);
   static int matchmetachar(char c, const char *str);
   static int matchrange(char c, const char *str);
+  static int matchdot(char c);
   static int ismetachar(char c);
 
 /* Semi-public functions: */
-  int re_match(const char *text, const char *pattern)
-  {
-    return re_matchp(text, re_compile(pattern));
-  }
-
-  int re_matchp(const char *text, re_t pattern)
+  int re_matchp(const char *text, re_t pattern, int *matchlen)
   {
+    *matchlen = 0;
     if (pattern != 0) {
       if (pattern[0].type == BEGIN) {
-        return ((matchpattern(&pattern[1], text)) ? 0 : -1);
+        return ((matchpattern(&pattern[1], text, matchlen)) ? 0 : -1);
       } else {
         int idx = -1;
 
         do {
           idx += 1;
 
-          if (matchpattern(pattern, text)) {
+          if (matchpattern(pattern, text, matchlen)) {
             if (text[0] == '\0')
               return -1;
 
@@ -1273,13 +1369,10 @@ extern "C" {
     return -1;
   }
 
-  re_t re_compile(const char *pattern)
+  re_t re_compile(re_ctx_t context, const char *pattern)
   {
-    /* The sizes of the two static arrays below substantiates the static RAM usage of this module.
-       MAX_REGEXP_OBJECTS is the max number of symbols in the expression.
-       MAX_CHAR_CLASS_LEN determines the size of buffer for chars in all char-classes in the expression. */
-    static regex_t re_compiled[MAX_REGEXP_OBJECTS];
-    static unsigned char ccl_buf[MAX_CHAR_CLASS_LEN];
+    regex_t * const re_compiled = context->re_compiled;
+    unsigned char * const ccl_buf = context->ccl_buf;
     int ccl_bufidx = 1;
 
     char c;     /* current char in pattern   */
@@ -1320,7 +1413,7 @@ extern "C" {
             /* Escaped character, e.g. '.' or '$' */
           default: {
             re_compiled[j].type = CHAR;
-            re_compiled[j].ch = pattern[i];
+            re_compiled[j].u.ch = pattern[i];
           } break;
           }
         }
@@ -1336,6 +1429,10 @@ extern "C" {
         if (pattern[i+1] == '^') {
           re_compiled[j].type = INV_CHAR_CLASS;
           i += 1; /* Increment i to avoid including '^' in the char-buffer */
+          if (pattern[i+1] == 0) /* incomplete pattern, missing non-zero char after '^' */
+          {
+            return 0;
+          }
         } else {
           re_compiled[j].type = CHAR_CLASS;
         }
@@ -1347,6 +1444,10 @@ extern "C" {
             if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) {
               return 0;
             }
+            if (pattern[i+1] == 0) /* incomplete pattern, missing non-zero char after '\\' */
+              {
+                return 0;
+              }
             ccl_buf[ccl_bufidx++] = pattern[i++];
           } else if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) {
             return 0;
@@ -1359,15 +1460,22 @@ extern "C" {
         }
         /* Null-terminate string end */
         ccl_buf[ccl_bufidx++] = 0;
-        re_compiled[j].ccl = &ccl_buf[buf_begin];
+        re_compiled[j].u.ccl = &ccl_buf[buf_begin];
       } break;
 
         /* Other characters: */
-      default: {
+      default:
+      {
         re_compiled[j].type = CHAR;
-        re_compiled[j].ch = c;
+        re_compiled[j].u.ch = c;
       } break;
       }
+      /* no buffer-out-of-bounds access on invalid patterns - see https://github.com/kokke/tiny-regex-c/commit/1a279e04014b70b0695fba559a7c05d55e6ee90b */
+      if (pattern[i] == 0)
+      {
+        return 0;
+      }
+
       i += 1;
       j += 1;
     }
@@ -1417,6 +1525,16 @@ extern "C" {
             && ((c >= str[0]) && (c <= str[2])));
   }
 
+  static int matchdot(char c)
+  {
+#if defined(RE_DOT_MATCHES_NEWLINE) && (RE_DOT_MATCHES_NEWLINE == 1)
+    (void)c;
+    return 1;
+#else
+    return c != '\n' && c != '\r';
+#endif
+  }
+
   static int ismetachar(char c)
   {
     return ((c == 's') || (c == 'S')
@@ -1470,9 +1588,9 @@ extern "C" {
   static int matchone(regex_t p, char c)
   {
     switch (p.type) {
-    case DOT:            return 1;
-    case CHAR_CLASS:     return  matchcharclass(c, (const char *)p.ccl);
-    case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.ccl);
+    case DOT:            return matchdot(c);
+    case CHAR_CLASS:     return  matchcharclass(c, (const char *)p.u.ccl);
+    case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.u.ccl);
     case DIGIT:          return  matchdigit(c);
     case NOT_DIGIT:      return !matchdigit(c);
     case INTEGER:        return  matchint(c);
@@ -1483,57 +1601,83 @@ extern "C" {
     case NOT_ALPHA:      return !matchalphanum(c);
     case WHITESPACE:     return  matchwhitespace(c);
     case NOT_WHITESPACE: return !matchwhitespace(c);
-    default:             return  (p.ch == c);
+    default:             return  (p.u.ch == c);
     }
   }
 
-  static int matchstar(regex_t p, regex_t *pattern, const char *text)
+  static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen)
   {
-    do {
-      if (matchpattern(pattern, text))
-        return 1;
+    int prelen = *matchlen;
+    const char *prepos = text;
+    while ((text[0] != '\0') && matchone(p, *text))
+    {
+      text++;
+      (*matchlen)++;
+    }
+    while (text >= prepos)
+    {
+      if (matchpattern(pattern, text--, matchlen))
+        return 1;
+      (*matchlen)--;
     }
-    while ((text[0] != '\0') && matchone(p, *text++));
 
+    *matchlen = prelen;
     return 0;
   }
 
-  static int matchplus(regex_t p, regex_t *pattern, const char *text)
+  static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen)
   {
-    while ((text[0] != '\0') && matchone(p, *text++)) {
-      if (matchpattern(pattern, text))
+    const char *prepos = text;
+    while ((text[0] != '\0') && matchone(p, *text))
+    {
+      text++;
+      (*matchlen)++;
+    }
+    while (text > prepos)
+    {
+      if (matchpattern(pattern, text--, matchlen))
         return 1;
+      (*matchlen)--;
     }
     return 0;
   }
 
-  static int matchquestion(regex_t p, regex_t *pattern, const char *text)
+  static int matchquestion(regex_t p, regex_t *pattern, const char *text, int *matchlen)
   {
     if (p.type == UNUSED)
       return 1;
-    if (matchpattern(pattern, text))
+    if (matchpattern(pattern, text, matchlen))
       return 1;
     if (*text && matchone(p, *text++))
-      return matchpattern(pattern, text);
+    {
+      if (matchpattern(pattern, text, matchlen))
+      {
+        (*matchlen)++;
+        return 1;
+      }
+    }     
     return 0;
   }
 
 /* Iterative matching */
-  static int matchpattern(regex_t *pattern, const char *text)
+  static int matchpattern(regex_t *pattern, const char *text, int *matchlen)
   {
+    int pre = *matchlen;
     do {
       if ((pattern[0].type == UNUSED) || (pattern[1].type == QUESTIONMARK)) {
-        return matchquestion(pattern[0], &pattern[2], text);
+        return matchquestion(pattern[0], &pattern[2], text, matchlen);
       } else if (pattern[1].type == STAR) {
-        return matchstar(pattern[0], &pattern[2], text);
+        return matchstar(pattern[0], &pattern[2], text, matchlen);
       } else if (pattern[1].type == PLUS) {
-        return matchplus(pattern[0], &pattern[2], text);
+        return matchplus(pattern[0], &pattern[2], text, matchlen);
       } else if ((pattern[0].type == END) && pattern[1].type == UNUSED) {
         return (text[0] == '\0');
       }
+      (*matchlen)++;
     }
     while ((text[0] != '\0') && matchone(*pattern++, *text++));
 
+    *matchlen = pre;
     return 0;
   }
 
diff --git a/src/utils.h b/src/utils.h
index 0c619d316d..70a4c08cd3 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -37,6 +37,14 @@ namespace LAMMPS_NS {
 
     bool strmatch(const std::string &text, const std::string &pattern);
 
+    /** Find sub-string that matches a simplified regex pattern
+     *
+     *  \param text the text to be matched against the pattern
+     *  \param pattern the search pattern, which may contain regexp markers
+     *  \return the string that matches the patters or an empty one */
+
+    std::string strfind(const std::string &text, const std::string &pattern);
+
     /** Send message to screen and logfile, if available
      *
      *  \param lmp   pointer to LAMMPS class instance
@@ -195,6 +203,17 @@ namespace LAMMPS_NS {
     int expand_args(const char *file, int line, int narg, char **arg,
                     int mode, char **&earg, LAMMPS *lmp);
 
+    /** Make C-style copy of string in new storage
+     *
+     * This allocates a storage buffer and copies the C-style or
+     * C++ style string into it.  The buffer is allocated with "new"
+     * and thus needs to be deallocated with "delete[]".
+     *
+     * \param text  string that should be copied
+     * \return new buffer with copy of string */
+
+    char *strdup(const std::string &text);
+
     /** Trim leading and trailing whitespace. Like TRIM() in Fortran.
      *
      * \param line  string that should be trimmed
@@ -235,8 +254,7 @@ namespace LAMMPS_NS {
 
     inline bool has_utf8(const std::string &line)
     {
-      const unsigned char * const in = (const unsigned char *)line.c_str();
-      for (int i=0; i < line.size(); ++i) if (in[i] & 0x80U) return true;
+      for (auto c : line) if (c & 0x80U) return true;
       return false;
     }
 
@@ -287,9 +305,9 @@ namespace LAMMPS_NS {
      *
      * This can handle strings with single and double quotes, escaped quotes,
      * and escaped codes within quotes, but due to using an STL container and
-     * STL strings is rather slow because of making copies. Designed for parsing
-     * command lines and similar text and not for time critical processing.
-     * Use a tokenizer class for that.
+     * STL strings is rather slow because of making copies. Designed for
+     * parsing command lines and similar text and not for time critical
+     * processing.  Use a tokenizer class if performance matters.
      *
 \verbatim embed:rst
 
diff --git a/src/variable.cpp b/src/variable.cpp
index bd5fc6cf8c..556633c4e0 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -72,10 +72,6 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
 
 enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE};
 
-#define INVOKED_SCALAR 1
-#define INVOKED_VECTOR 2
-#define INVOKED_ARRAY 4
-#define INVOKED_PERATOM 8
 
 #define BIG 1.0e20
 
@@ -332,8 +328,7 @@ void Variable::set(int narg, char **arg)
     pad[nvar] = 0;
     data[nvar] = new char*[num[nvar]];
     copy(1,&arg[2],data[nvar]);
-    data[nvar][1] = new char[VALUELENGTH];
-    strcpy(data[nvar][1],"(undefined)");
+    data[nvar][1] = utils::strdup("(undefined)");
 
   // SCALARFILE for strings or numbers
   // which = 1st value
@@ -525,12 +520,9 @@ void Variable::set(int narg, char **arg)
 
   if (replaceflag) return;
 
-  int n = strlen(arg[0]) + 1;
-  names[nvar] = new char[n];
-  strcpy(names[nvar],arg[0]);
-
-  for (int i = 0; i < n-1; i++)
-    if (!isalnum(names[nvar][i]) && names[nvar][i] != '_')
+  names[nvar] = utils::strdup(arg[0]);
+  for (auto c : std::string(arg[0]))
+         if (!isalnum(c) && (c != '_'))
       error->all(FLERR,fmt::format("Variable name '{}' must have only "
                                    "alphanumeric characters or underscores",
                                    names[nvar]));
@@ -581,8 +573,7 @@ int Variable::set_string(const char *name, const char *str)
   if (ivar < 0) return -1;
   if (style[ivar] != STRING) return -1;
   delete [] data[ivar][0];
-  data[ivar][0] = new char[strlen(str)+1];
-  strcpy(data[ivar][0],str);
+  data[ivar][0] = utils::strdup(str);
   return 0;
 }
 
@@ -902,11 +893,8 @@ char *Variable::retrieve(const char *name)
       sprintf(padstr,"%%0%dd",pad[ivar]);
       sprintf(result,padstr,which[ivar]+1);
     }
-    int n = strlen(result) + 1;
     delete [] data[ivar][0];
-    data[ivar][0] = new char[n];
-    strcpy(data[ivar][0],result);
-    str = data[ivar][0];
+    str = data[ivar][0] = utils::strdup(result);
   } else if (style[ivar] == EQUAL) {
     double answer = evaluate(data[ivar][0],nullptr,ivar);
     sprintf(data[ivar][1],"%.15g",answer);
@@ -921,13 +909,8 @@ char *Variable::retrieve(const char *name)
   } else if (style[ivar] == GETENV) {
     const char *result = getenv(data[ivar][0]);
     if (result == nullptr) result = (const char *) "";
-    int n = strlen(result) + 1;
-    if (n > VALUELENGTH) {
-      delete [] data[ivar][1];
-      data[ivar][1] = new char[n];
-    }
-    strcpy(data[ivar][1],result);
-    str = data[ivar][1];
+    delete [] data[ivar][1];
+    str = data[ivar][1] = utils::strdup(result);
   } else if (style[ivar] == PYTHON) {
     int ifunc = python->variable_match(data[ivar][0],name,0);
     if (ifunc < 0)
@@ -1189,12 +1172,8 @@ void Variable::grow()
 
 void Variable::copy(int narg, char **from, char **to)
 {
-  int n;
-  for (int i = 0; i < narg; i++) {
-    n = strlen(from[i]) + 1;
-    to[i] = new char[n];
-    strcpy(to[i],from[i]);
-  }
+  for (int i = 0; i < narg; i++)
+    to[i] = utils::strdup(from[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1380,9 +1359,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_scalar != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable between "
                               "runs is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_SCALAR)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
             compute->compute_scalar();
-            compute->invoked_flag |= INVOKED_SCALAR;
+            compute->invoked_flag |= Compute::INVOKED_SCALAR;
           }
 
           value1 = compute->scalar;
@@ -1407,9 +1386,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_vector != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable between runs "
                               "is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
-            compute->invoked_flag |= INVOKED_VECTOR;
+            compute->invoked_flag |= Compute::INVOKED_VECTOR;
           }
 
           if (compute->size_vector_variable &&
@@ -1439,9 +1418,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_array != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable between runs "
                               "is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
             compute->compute_array();
-            compute->invoked_flag |= INVOKED_ARRAY;
+            compute->invoked_flag |= Compute::INVOKED_ARRAY;
           }
 
           if (compute->size_array_rows_variable &&
@@ -1473,9 +1452,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_vector != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable between "
                               "runs is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
-            compute->invoked_flag |= INVOKED_VECTOR;
+            compute->invoked_flag |= Compute::INVOKED_VECTOR;
           }
 
           Tree *newtree = new Tree();
@@ -1505,9 +1484,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_array != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable between "
                               "runs is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
             compute->compute_array();
-            compute->invoked_flag |= INVOKED_ARRAY;
+            compute->invoked_flag |= Compute::INVOKED_ARRAY;
           }
 
           Tree *newtree = new Tree();
@@ -1529,9 +1508,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_peratom != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable "
                               "between runs is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
-            compute->invoked_flag |= INVOKED_PERATOM;
+            compute->invoked_flag |= Compute::INVOKED_PERATOM;
           }
 
           peratom2global(1,nullptr,compute->vector_atom,1,index1,
@@ -1549,9 +1528,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_peratom != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable "
                               "between runs is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
-            compute->invoked_flag |= INVOKED_PERATOM;
+            compute->invoked_flag |= Compute::INVOKED_PERATOM;
           }
 
           if (compute->array_atom)
@@ -1578,9 +1557,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_peratom != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable "
                               "between runs is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
-            compute->invoked_flag |= INVOKED_PERATOM;
+            compute->invoked_flag |= Compute::INVOKED_PERATOM;
           }
 
           Tree *newtree = new Tree();
@@ -1610,9 +1589,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (compute->invoked_peratom != update->ntimestep)
               print_var_error(FLERR,"Compute used in variable "
                               "between runs is not current",ivar);
-          } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+          } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
-            compute->invoked_flag |= INVOKED_PERATOM;
+            compute->invoked_flag |= Compute::INVOKED_PERATOM;
           }
 
           Tree *newtree = new Tree();
@@ -3061,28 +3040,28 @@ double Variable::eval_tree(Tree *tree, int i)
   }
 
   if (tree->type == STAGGER) {
-    int ivalue1 = static_cast<int> (eval_tree(tree->first,i));
-    int ivalue2 = static_cast<int> (eval_tree(tree->second,i));
+    bigint ivalue1 = static_cast<bigint> (eval_tree(tree->first,i));
+    bigint ivalue2 = static_cast<bigint> (eval_tree(tree->second,i));
     if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue1 <= ivalue2)
       error->one(FLERR,"Invalid math function in variable formula");
-    int lower = update->ntimestep/ivalue1 * ivalue1;
-    int delta = update->ntimestep - lower;
+    bigint lower = update->ntimestep/ivalue1 * ivalue1;
+    bigint delta = update->ntimestep - lower;
     if (delta < ivalue2) arg = lower+ivalue2;
     else arg = lower+ivalue1;
     return arg;
   }
 
   if (tree->type == LOGFREQ) {
-    int ivalue1 = static_cast<int> (eval_tree(tree->first,i));
-    int ivalue2 = static_cast<int> (eval_tree(tree->second,i));
-    int ivalue3 = static_cast<int> (eval_tree(tree->extra[0],i));
+    bigint ivalue1 = static_cast<bigint> (eval_tree(tree->first,i));
+    bigint ivalue2 = static_cast<bigint> (eval_tree(tree->second,i));
+    bigint ivalue3 = static_cast<bigint> (eval_tree(tree->extra[0],i));
     if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 || ivalue2 >= ivalue3)
       error->one(FLERR,"Invalid math function in variable formula");
     if (update->ntimestep < ivalue1) arg = ivalue1;
     else {
-      int lower = ivalue1;
+      bigint lower = ivalue1;
       while (update->ntimestep >= ivalue3*lower) lower *= ivalue3;
-      int multiple = update->ntimestep/lower;
+      bigint multiple = update->ntimestep/lower;
       if (multiple < ivalue2) arg = (multiple+1)*lower;
       else arg = lower*ivalue3;
     }
@@ -3090,16 +3069,16 @@ double Variable::eval_tree(Tree *tree, int i)
   }
 
   if (tree->type == LOGFREQ2) {
-    int ivalue1 = static_cast<int> (eval_tree(tree->first,i));
-    int ivalue2 = static_cast<int> (eval_tree(tree->second,i));
-    int ivalue3 = static_cast<int> (eval_tree(tree->extra[0],i));
+    bigint ivalue1 = static_cast<bigint> (eval_tree(tree->first,i));
+    bigint ivalue2 = static_cast<bigint> (eval_tree(tree->second,i));
+    bigint ivalue3 = static_cast<bigint> (eval_tree(tree->extra[0],i));
     if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
       error->all(FLERR,"Invalid math function in variable formula");
     if (update->ntimestep < ivalue1) arg = ivalue1;
     else {
       arg = ivalue1;
       double delta = ivalue1*(ivalue3-1.0)/ivalue2;
-      int count = 0;
+      bigint count = 0;
       while (update->ntimestep >= arg) {
         arg += delta;
         count++;
@@ -3111,14 +3090,14 @@ double Variable::eval_tree(Tree *tree, int i)
   }
 
   if (tree->type == STRIDE) {
-    int ivalue1 = static_cast<int> (eval_tree(tree->first,i));
-    int ivalue2 = static_cast<int> (eval_tree(tree->second,i));
-    int ivalue3 = static_cast<int> (eval_tree(tree->extra[0],i));
+    bigint ivalue1 = static_cast<bigint> (eval_tree(tree->first,i));
+    bigint ivalue2 = static_cast<bigint> (eval_tree(tree->second,i));
+    bigint ivalue3 = static_cast<bigint> (eval_tree(tree->extra[0],i));
     if (ivalue1 < 0 || ivalue2 < 0 || ivalue3 <= 0 || ivalue1 > ivalue2)
       error->one(FLERR,"Invalid math function in variable formula");
     if (update->ntimestep < ivalue1) arg = ivalue1;
     else if (update->ntimestep < ivalue2) {
-      int offset = update->ntimestep - ivalue1;
+      bigint offset = update->ntimestep - ivalue1;
       arg = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
       if (arg > ivalue2) arg = (double) MAXBIGINT;
     } else arg = (double) MAXBIGINT;
@@ -3126,12 +3105,12 @@ double Variable::eval_tree(Tree *tree, int i)
   }
 
   if (tree->type == STRIDE2) {
-    int ivalue1 = static_cast<int> (eval_tree(tree->first,i));
-    int ivalue2 = static_cast<int> (eval_tree(tree->second,i));
-    int ivalue3 = static_cast<int> (eval_tree(tree->extra[0],i));
-    int ivalue4 = static_cast<int> (eval_tree(tree->extra[1],i));
-    int ivalue5 = static_cast<int> (eval_tree(tree->extra[2],i));
-    int ivalue6 = static_cast<int> (eval_tree(tree->extra[3],i));
+    bigint ivalue1 = static_cast<bigint> (eval_tree(tree->first,i));
+    bigint ivalue2 = static_cast<bigint> (eval_tree(tree->second,i));
+    bigint ivalue3 = static_cast<bigint> (eval_tree(tree->extra[0],i));
+    bigint ivalue4 = static_cast<bigint> (eval_tree(tree->extra[1],i));
+    bigint ivalue5 = static_cast<bigint> (eval_tree(tree->extra[2],i));
+    bigint ivalue6 = static_cast<bigint> (eval_tree(tree->extra[3],i));
     if (ivalue1 < 0 || ivalue2 < 0 || ivalue3 <= 0 || ivalue1 > ivalue2)
       error->one(FLERR,"Invalid math function in variable formula");
     if (ivalue4 < 0 || ivalue5 < 0 || ivalue6 <= 0 || ivalue4 > ivalue5)
@@ -3142,15 +3121,15 @@ double Variable::eval_tree(Tree *tree, int i)
     if (update->ntimestep < ivalue1) istep = ivalue1;
     else if (update->ntimestep < ivalue2) {
       if (update->ntimestep < ivalue4 || update->ntimestep > ivalue5) {
-        int offset = update->ntimestep - ivalue1;
+        bigint offset = update->ntimestep - ivalue1;
         istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
         if (update->ntimestep < ivalue2 && istep > ivalue4)
           tree->value = ivalue4;
       } else {
-        int offset = update->ntimestep - ivalue4;
+        bigint offset = update->ntimestep - ivalue4;
         istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6;
         if (istep > ivalue5) {
-          int offset = ivalue5 - ivalue1;
+          bigint offset = ivalue5 - ivalue1;
           istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
           if (istep > ivalue2) istep = MAXBIGINT;
         }
@@ -3313,7 +3292,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
 
   char *start = ++ptr;
 
-  if (varallow && strstr(ptr,"v_") == ptr) {
+  if (varallow && utils::strmatch(ptr,"^v_")) {
     varflag = 1;
     while (*ptr && *ptr != ']') {
       if (!isalnum(*ptr) && *ptr != '_')
@@ -3592,12 +3571,12 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = STAGGER;
     else {
-      int ivalue1 = static_cast<int> (value1);
-      int ivalue2 = static_cast<int> (value2);
+      bigint ivalue1 = static_cast<bigint> (value1);
+      bigint ivalue2 = static_cast<bigint> (value2);
       if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue1 <= ivalue2)
         print_var_error(FLERR,"Invalid math function in variable formula",ivar);
-      int lower = update->ntimestep/ivalue1 * ivalue1;
-      int delta = update->ntimestep - lower;
+      bigint lower = update->ntimestep/ivalue1 * ivalue1;
+      bigint delta = update->ntimestep - lower;
       double value;
       if (delta < ivalue2) value = lower+ivalue2;
       else value = lower+ivalue1;
@@ -3609,17 +3588,17 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = LOGFREQ;
     else {
-      int ivalue1 = static_cast<int> (value1);
-      int ivalue2 = static_cast<int> (value2);
-      int ivalue3 = static_cast<int> (values[0]);
+      bigint ivalue1 = static_cast<bigint> (value1);
+      bigint ivalue2 = static_cast<bigint> (value2);
+      bigint ivalue3 = static_cast<bigint> (values[0]);
       if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 || ivalue2 >= ivalue3)
         print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double value;
       if (update->ntimestep < ivalue1) value = ivalue1;
       else {
-        int lower = ivalue1;
+        bigint lower = ivalue1;
         while (update->ntimestep >= ivalue3*lower) lower *= ivalue3;
-        int multiple = update->ntimestep/lower;
+        bigint multiple = update->ntimestep/lower;
         if (multiple < ivalue2) value = (multiple+1)*lower;
         else value = lower*ivalue3;
       }
@@ -3631,9 +3610,9 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = LOGFREQ2;
     else {
-      int ivalue1 = static_cast<int> (value1);
-      int ivalue2 = static_cast<int> (value2);
-      int ivalue3 = static_cast<int> (values[0]);
+      bigint ivalue1 = static_cast<bigint> (value1);
+      bigint ivalue2 = static_cast<bigint> (value2);
+      bigint ivalue3 = static_cast<bigint> (values[0]);
       if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
         print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double value;
@@ -3641,7 +3620,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       else {
         value = ivalue1;
         double delta = ivalue1*(ivalue3-1.0)/ivalue2;
-        int count = 0;
+        bigint count = 0;
         while (update->ntimestep >= value) {
           value += delta;
           count++;
@@ -3656,9 +3635,9 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = LOGFREQ3;
     else {
-      int ivalue1 = static_cast<int> (value1);
-      int ivalue2 = static_cast<int> (value2);
-      int ivalue3 = static_cast<int> (values[0]);
+      bigint ivalue1 = static_cast<bigint> (value1);
+      bigint ivalue2 = static_cast<bigint> (value2);
+      bigint ivalue3 = static_cast<bigint> (values[0]);
       if (ivalue1 <= 0 || ivalue2 <= 1 || ivalue3 <= 0 ||
           ivalue3-ivalue1+1 < ivalue2 )
         print_var_error(FLERR,"Invalid math function in variable formula",ivar);
@@ -3669,12 +3648,12 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
         value = ivalue1;
         double logsp = ivalue1;
         double factor = pow(((double)ivalue3)/ivalue1, 1.0/(ivalue2-1));
-        int linsp = ivalue1;
+        bigint linsp = ivalue1;
         while (update->ntimestep >= value) {
           logsp *= factor;
           linsp++;
           if (linsp > logsp) value = linsp;
-          else value = ceil(logsp)-(((int)ceil(logsp)-1)/ivalue3);
+          else value = ceil(logsp)-(((bigint)ceil(logsp)-1)/ivalue3);
         }
       }
       if (update->ntimestep > ivalue3)
@@ -3687,15 +3666,15 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = STRIDE;
     else {
-      int ivalue1 = static_cast<int> (value1);
-      int ivalue2 = static_cast<int> (value2);
-      int ivalue3 = static_cast<int> (values[0]);
+      bigint ivalue1 = static_cast<bigint> (value1);
+      bigint ivalue2 = static_cast<bigint> (value2);
+      bigint ivalue3 = static_cast<bigint> (values[0]);
       if (ivalue1 < 0 || ivalue2 < 0 || ivalue3 <= 0 || ivalue1 > ivalue2)
         error->one(FLERR,"Invalid math function in variable formula");
       double value;
       if (update->ntimestep < ivalue1) value = ivalue1;
       else if (update->ntimestep < ivalue2) {
-        int offset = update->ntimestep - ivalue1;
+        bigint offset = update->ntimestep - ivalue1;
         value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
         if (value > ivalue2) value = (double) MAXBIGINT;
       } else value = (double) MAXBIGINT;
@@ -3707,12 +3686,12 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = STRIDE2;
     else {
-      int ivalue1 = static_cast<int> (value1);
-      int ivalue2 = static_cast<int> (value2);
-      int ivalue3 = static_cast<int> (values[0]);
-      int ivalue4 = static_cast<int> (values[1]);
-      int ivalue5 = static_cast<int> (values[2]);
-      int ivalue6 = static_cast<int> (values[3]);
+      bigint ivalue1 = static_cast<bigint> (value1);
+      bigint ivalue2 = static_cast<bigint> (value2);
+      bigint ivalue3 = static_cast<bigint> (values[0]);
+      bigint ivalue4 = static_cast<bigint> (values[1]);
+      bigint ivalue5 = static_cast<bigint> (values[2]);
+      bigint ivalue6 = static_cast<bigint> (values[3]);
       if (ivalue1 < 0 || ivalue2 < 0 || ivalue3 <= 0 || ivalue1 > ivalue2)
         error->one(FLERR,"Invalid math function in variable formula");
       if (ivalue4 < 0 || ivalue5 < 0 || ivalue6 <= 0 || ivalue4 > ivalue5)
@@ -3723,14 +3702,14 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       if (update->ntimestep < ivalue1) istep = ivalue1;
       else if (update->ntimestep < ivalue2) {
         if (update->ntimestep < ivalue4 || update->ntimestep > ivalue5) {
-          int offset = update->ntimestep - ivalue1;
+          bigint offset = update->ntimestep - ivalue1;
           istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
           if (update->ntimestep < ivalue4 && istep > ivalue4) istep = ivalue4;
         } else {
-          int offset = update->ntimestep - ivalue4;
+          bigint offset = update->ntimestep - ivalue4;
           istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6;
           if (istep > ivalue5) {
-            int offset = ivalue5 - ivalue1;
+            bigint offset = ivalue5 - ivalue1;
             istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
             if (istep > ivalue2) istep = MAXBIGINT;
           }
@@ -4116,7 +4095,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
     // argument is compute
 
-    if (strstr(args[0],"c_") == args[0]) {
+    if (utils::strmatch(args[0],"^c_")) {
       ptr1 = strchr(args[0],'[');
       if (ptr1) {
         ptr2 = ptr1;
@@ -4137,9 +4116,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
           if (compute->invoked_vector != update->ntimestep)
             print_var_error(FLERR,"Compute used in variable between runs "
                             "is not current",ivar);
-        } else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
+        } else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
-          compute->invoked_flag |= INVOKED_VECTOR;
+          compute->invoked_flag |= Compute::INVOKED_VECTOR;
         }
         nvec = compute->size_vector;
         nstride = 1;
@@ -4151,9 +4130,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
           if (compute->invoked_array != update->ntimestep)
             print_var_error(FLERR,"Compute used in variable between runs "
                             "is not current",ivar);
-        } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
+        } else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
-          compute->invoked_flag |= INVOKED_ARRAY;
+          compute->invoked_flag |= Compute::INVOKED_ARRAY;
         }
         nvec = compute->size_array_rows;
         nstride = compute->size_array_cols;
@@ -4161,7 +4140,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
     // argument is fix
 
-    } else if (strstr(args[0],"f_") == args[0]) {
+    } else if (utils::strmatch(args[0],"^f_")) {
       ptr1 = strchr(args[0],'[');
       if (ptr1) {
         ptr2 = ptr1;
@@ -4199,7 +4178,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
     // argument is vector-style variable
 
-    } else if (strstr(args[0],"v_") == args[0]) {
+    } else if (utils::strmatch(args[0],"^v_")) {
       ptr1 = strchr(args[0],'[');
       if (ptr1) {
         ptr2 = ptr1;
@@ -4732,18 +4711,14 @@ double Variable::constant(char *word)
 
 int Variable::parse_args(char *str, char **args)
 {
-  int n;
   char *ptrnext;
-
-  int narg = 0;
+  int   narg = 0;
   char *ptr = str;
 
   while (ptr && narg < MAXFUNCARG) {
     ptrnext = find_next_comma(ptr);
     if (ptrnext) *ptrnext = '\0';
-    n = strlen(ptr) + 1;
-    args[narg] = new char[n];
-    strcpy(args[narg],ptr);
+    args[narg] = utils::strdup(ptr);
     narg++;
     ptr = ptrnext;
     if (ptr) ptr++;
@@ -5093,8 +5068,7 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
                  "variable unless an atom map exists");
 
     std::string cmd = name + std::string("_VARIABLE_STORE");
-    id_fix = new char[cmd.size()+1];
-    strcpy(id_fix,cmd.c_str());
+    id_fix = utils::strdup(cmd);
 
     cmd += " all STORE peratom 0 1";
     modify->add_fix(cmd);
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 1599dff1b4..b8d2e5229a 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -419,24 +419,18 @@ void Velocity::set(int /*narg*/, char **arg)
   xstyle = ystyle = zstyle = CONSTANT;
   xstr = ystr = zstr = nullptr;
 
-  if (strstr(arg[0],"v_") == arg[0]) {
-    int n = strlen(&arg[0][2]) + 1;
-    xstr = new char[n];
-    strcpy(xstr,&arg[0][2]);
+  if (utils::strmatch(arg[0],"^v_")) {
+    xstr = utils::strdup(arg[0]+2);
   } else if (strcmp(arg[0],"NULL") == 0) xstyle = NONE;
   else vx = utils::numeric(FLERR,arg[0],false,lmp);
 
-  if (strstr(arg[1],"v_") == arg[1]) {
-    int n = strlen(&arg[1][2]) + 1;
-    ystr = new char[n];
-    strcpy(ystr,&arg[1][2]);
+  if (utils::strmatch(arg[1],"^v_")) {
+    ystr = utils::strdup(arg[1]+2);
   } else if (strcmp(arg[1],"NULL") == 0) ystyle = NONE;
   else vy = utils::numeric(FLERR,arg[1],false,lmp);
 
-  if (strstr(arg[2],"v_") == arg[2]) {
-    int n = strlen(&arg[2][2]) + 1;
-    zstr = new char[n];
-    strcpy(zstr,&arg[2][2]);
+  if (utils::strmatch(arg[2],"^v_")) {
+    zstr = utils::strdup(arg[2]+2);
   } else if (strcmp(arg[2],"NULL") == 0) zstyle = NONE;
   else vz = utils::numeric(FLERR,arg[2],false,lmp);
 
diff --git a/src/version.h b/src/version.h
index f812b62821..84541d4456 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "24 Dec 2020"
+#define LAMMPS_VERSION "10 Feb 2021"
diff --git a/unittest/c-library/test_library_config.cpp b/unittest/c-library/test_library_config.cpp
index f196f800da..e5eb044d31 100644
--- a/unittest/c-library/test_library_config.cpp
+++ b/unittest/c-library/test_library_config.cpp
@@ -74,7 +74,7 @@ TEST(LAMMPSConfig, package_name)
         EXPECT_EQ(lammps_config_package_name(numpkgs + 10, buf, 128), 0);
         EXPECT_THAT(buf, StrEq(""));
     } else {
-        EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
+        EXPECT_EQ(lammps_config_package_name(0, buf, 128), 0);
         EXPECT_THAT(buf, StrEq(""));
     }
 };
@@ -200,7 +200,10 @@ TEST(LAMMPSConfig, exceptions)
 
 TEST(LAMMPSConfig, mpi_support)
 {
-    EXPECT_EQ(lammps_config_has_mpi_support(), LAMMPS_HAS_MPI);
+    if (LAMMPS_HAS_MPI)
+        EXPECT_GT(lammps_config_has_mpi_support(), 0);
+    else
+        EXPECT_EQ(lammps_config_has_mpi_support(), 0);
 };
 
 TEST(LAMMPSConfig, png_support)
diff --git a/unittest/c-library/test_library_open.cpp b/unittest/c-library/test_library_open.cpp
index d6234c1c04..377f3c53ef 100644
--- a/unittest/c-library/test_library_open.cpp
+++ b/unittest/c-library/test_library_open.cpp
@@ -72,6 +72,7 @@ TEST(lammps_open, with_args)
     output = ::testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, HasSubstr("Total wall time:"));
     if (verbose) std::cout << output;
+    MPI_Comm_free(&mycomm);
 }
 
 TEST(lammps_open, with_kokkos)
@@ -195,4 +196,5 @@ TEST(lammps_open_fortran, no_args)
     output = ::testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, HasSubstr("Total wall time:"));
     if (verbose) std::cout << output;
+    MPI_Comm_free(&mycomm);
 }
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 4e16e28783..311ce6acf1 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -38,7 +38,6 @@ const bool have_openmpi = false;
 using LAMMPS_NS::utils::split_words;
 
 namespace LAMMPS_NS {
-using ::testing::ExitedWithCode;
 using ::testing::MatchesRegex;
 using ::testing::StrEq;
 
@@ -79,31 +78,51 @@ protected:
     }
 };
 
+TEST_F(KimCommandsTest, kim)
+{
+    if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
+
+    TEST_FAILURE(".*ERROR: Illegal kim command.*",
+                 lmp->input->one("kim"););
+    TEST_FAILURE(".*ERROR: Unknown kim subcommand.*",
+                 lmp->input->one("kim unknown"););
+    TEST_FAILURE(".*kim_init.*has been renamed to.*",
+                 lmp->input->one("kim_init"););
+    TEST_FAILURE(".*kim_interactions.*has been renamed to.*",
+                 lmp->input->one("kim_interactions"););
+    TEST_FAILURE(".*kim_param.*has been renamed to.*",
+                 lmp->input->one("kim_param"););
+    TEST_FAILURE(".*kim_property.*has been renamed to.*",
+                 lmp->input->one("kim_property"););
+    TEST_FAILURE(".*kim_query.*has been renamed to.*",
+                 lmp->input->one("kim_query"););
+}
+
 TEST_F(KimCommandsTest, kim_init)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_init command.*", 
-                 lmp->input->one("kim_init"););
-    TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
-                 lmp->input->one("kim_init LennardJones_Ar real si"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*",
+                 lmp->input->one("kim init"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*",
+                 lmp->input->one("kim init LennardJones_Ar real si"););
     TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*",
-                 lmp->input->one("kim_init LennardJones_Ar lj"););
+                 lmp->input->one("kim init LennardJones_Ar lj"););
     TEST_FAILURE(".*ERROR: LAMMPS unit_style micro not supported by KIM models.*",
-                 lmp->input->one("kim_init LennardJones_Ar micro"););
+                 lmp->input->one("kim init LennardJones_Ar micro"););
     TEST_FAILURE(".*ERROR: LAMMPS unit_style nano not supported by KIM models.*",
-                 lmp->input->one("kim_init LennardJones_Ar nano"););
+                 lmp->input->one("kim init LennardJones_Ar nano"););
     TEST_FAILURE(".*ERROR: Unknown unit_style.*",
-                 lmp->input->one("kim_init LennardJones_Ar new_style"););
+                 lmp->input->one("kim init LennardJones_Ar new_style"););
     TEST_FAILURE(".*ERROR: KIM Model name not found.*",
-                 lmp->input->one("kim_init Unknown_Model real"););
+                 lmp->input->one("kim init Unknown_Model real"););
     TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*",
-                 lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
+                 lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
     // TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*",
-    //              lmp->input->one("kim_init ex_model_Ar_P_Morse real"););
+    //              lmp->input->one("kim init ex_model_Ar_P_Morse real"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_init LennardJones_Ar real");
+    lmp->input->one("kim init LennardJones_Ar real");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
@@ -114,27 +133,27 @@ TEST_F(KimCommandsTest, kim_interactions)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
-                 lmp->input->one("kim_interactions"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
+                 lmp->input->one("kim interactions"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_init LennardJones_Ar real");
+    lmp->input->one("kim init LennardJones_Ar real");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    TEST_FAILURE(".*ERROR: Must use 'kim_interactions' command "
+    TEST_FAILURE(".*ERROR: Must use 'kim interactions' command "
                  "after simulation box is defined.*",
-                 lmp->input->one("kim_interactions Ar"););
+                 lmp->input->one("kim interactions Ar"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_init LennardJones_Ar real");
+    lmp->input->one("kim init LennardJones_Ar real");
     lmp->input->one("lattice fcc 4.4300");
     lmp->input->one("region box block 0 10 0 10 0 10");
     lmp->input->one("create_box 1 box");
     lmp->input->one("create_atoms 1 box");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
-                 lmp->input->one("kim_interactions Ar Ar"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
+                 lmp->input->one("kim interactions Ar Ar"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
@@ -144,8 +163,8 @@ TEST_F(KimCommandsTest, kim_interactions)
     lmp->input->one("create_atoms 4 box");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
-                 lmp->input->one("kim_interactions Ar Ar"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
+                 lmp->input->one("kim interactions Ar Ar"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
@@ -155,12 +174,12 @@ TEST_F(KimCommandsTest, kim_interactions)
     lmp->input->one("create_atoms 1 box");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_interactions'.*",
-                 lmp->input->one("kim_interactions Ar"););
+    TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim interactions'.*",
+                 lmp->input->one("kim interactions Ar"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones_Ar real");
+    lmp->input->one("kim init LennardJones_Ar real");
     lmp->input->one("lattice fcc 4.4300");
     lmp->input->one("region box block 0 10 0 10 0 10");
     lmp->input->one("create_box 1 box");
@@ -168,7 +187,7 @@ TEST_F(KimCommandsTest, kim_interactions)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     TEST_FAILURE(".*ERROR: fixed_types cannot be used with a KIM Portable Model.*",
-                 lmp->input->one("kim_interactions fixed_types"););
+                 lmp->input->one("kim interactions fixed_types"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
@@ -181,7 +200,7 @@ TEST_F(KimCommandsTest, kim_interactions)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
+    lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
     lmp->input->one("lattice fcc 4.920");
     lmp->input->one("region box block 0 10 0 10 0 10");
     lmp->input->one("create_box 1 box");
@@ -189,130 +208,239 @@ TEST_F(KimCommandsTest, kim_interactions)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*",
-                 lmp->input->one("kim_interactions Ar"););
+                 lmp->input->one("kim interactions Ar"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
+    lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
     lmp->input->one("lattice fcc 4.08");
     lmp->input->one("region box block 0 10 0 10 0 10");
     lmp->input->one("create_box 1 box");
     lmp->input->one("create_atoms 1 box");
-    lmp->input->one("kim_interactions Au");
+    lmp->input->one("kim interactions Au");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     // ASSERT_EQ(lmp->output->var_kim_periodic, 1);
     // TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model.*",
-    //              lmp->input->one("kim_interactions Au"););
+    //              lmp->input->one("kim interactions Au"););
 
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones_Ar real");
+    lmp->input->one("kim init LennardJones_Ar real");
     lmp->input->one("lattice fcc 4.4300");
     lmp->input->one("region box block 0 10 0 10 0 10");
     lmp->input->one("create_box 1 box");
     lmp->input->one("create_atoms 1 box");
-    lmp->input->one("kim_interactions Ar");
+    lmp->input->one("kim interactions Ar");
     lmp->input->one("mass 1 39.95");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
     int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
     ASSERT_GE(ifix, 0);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("kim init LennardJones_Ar real");
+    lmp->input->one("lattice fcc 4.4300");
+    lmp->input->one("region box block 0 10 0 10 0 10");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 box");
+    lmp->input->one("kim interactions Ar");
+    lmp->input->one("mass 1 39.95");
+    lmp->input->one("run 1");
+    lmp->input->one("kim interactions Ar");
+    lmp->input->one("run 1");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
 }
 
 TEST_F(KimCommandsTest, kim_param)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_param command.*", lmp->input->one("kim_param"););
-    TEST_FAILURE(".*ERROR: Incorrect arguments in kim_param command.\n"
-                 "'kim_param get/set' is mandatory.*",
-                 lmp->input->one("kim_param unknown shift 1 shift"););
-    TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_param'.*",
-                 lmp->input->one("kim_param get shift 1 shift"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim param' command.*",
+                 lmp->input->one("kim param"););
+    TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim param' command.\n"
+                 "'kim param get/set' is mandatory.*",
+                 lmp->input->one("kim param unknown shift 1 shift"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
+    lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    TEST_FAILURE(".*ERROR: kim_param can only be used with a KIM Portable Model.*",
-                 lmp->input->one("kim_param get shift 1 shift"););
+    TEST_FAILURE(".*ERROR: 'kim param' can only be used with a KIM Portable Model.*",
+                 lmp->input->one("kim param get shift 1 shift"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
+    lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    TEST_FAILURE(".*ERROR: Illegal index '0' for "
-                 "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param get shift 0 shift"););
-    TEST_FAILURE(".*ERROR: Illegal index '2' for "
-                 "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param get shift 2 shift"););
-    TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
-                 "parameter\\(s\\) instead of '1.' in index_range.*",
-                 lmp->input->one("kim_param get shift 1. shift"););
-    TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for 'shift' "
-                 "parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param get shift 1:2 shift"););
-    TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
-                 "parameter\\(s\\) instead of '1-2' in index_range.*",
-                 lmp->input->one("kim_param get shift 1-2 shift"););
-    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim_param "
-                 "get' command.\nThe LAMMPS '3' variable names or "
-                 "'s1 split' is mandatory.*",
-                 lmp->input->one("kim_param get sigmas 1:3 s1 s2"););
-    TEST_FAILURE(".*ERROR: Wrong argument in kim_param get command.\nThis "
-                 "Model does not have the requested 'unknown' parameter.*",
-                 lmp->input->one("kim_param get unknown 1 unknown"););
-    TEST_FAILURE(".*ERROR: Wrong 'kim_param set' command.\n"
-                 "To set the new parameter values, pair style must "
-                 "be assigned.\nMust use 'kim_interactions' or"
-                 "'pair_style kim' before 'kim_param set'.*",
-                 lmp->input->one("kim_param set shift 1 2"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim param get' command.\nTo get the new "
+                 "parameter values, pair style must be assigned.\nMust use 'kim"
+                 " interactions' or 'pair_style kim' before 'kim param get'.*",
+                 lmp->input->one("kim param get shift 1 shift"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_param get shift 1 shift");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-
-    ASSERT_FALSE(lmp->input->variable->find("shift") == -1);
-    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == std::string("1"));
+    TEST_FAILURE(".*ERROR: Illegal 'kim param set' command.\nTo set the new "
+                 "parameter values, pair style must be assigned.\nMust use 'kim"
+                 " interactions' or 'pair_style kim' before 'kim param set'.*",
+                 lmp->input->one("kim param set shift 1 2"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
+    lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
     lmp->input->one("lattice fcc 4.4300");
     lmp->input->one("region box block 0 10 0 10 0 10");
     lmp->input->one("create_box 1 box");
     lmp->input->one("create_atoms 1 box");
-    lmp->input->one("kim_interactions Ar");
+    lmp->input->one("kim interactions Ar");
     lmp->input->one("mass 1 39.95");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
+    TEST_FAILURE(".*ERROR: Illegal index '0' for "
+                 "'shift' parameter with the extent of '1'.*",
+                 lmp->input->one("kim param get shift 0 shift"););
     TEST_FAILURE(".*ERROR: Illegal index '2' for "
                  "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param set shift 2 2"););
+                 lmp->input->one("kim param get shift 2 shift"););
     TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
                  "parameter\\(s\\) instead of '1.' in index_range.*",
-                 lmp->input->one("kim_param set shift 1. shift"););
+                 lmp->input->one("kim param get shift 1. shift"););
+    TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for 'shift' "
+                 "parameter with the extent of '1'.*",
+                 lmp->input->one("kim param get shift 1:2 shift"););
+    TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
+                 "parameter\\(s\\) instead of '1-2' in index_range.*",
+                 lmp->input->one("kim param get shift 1-2 shift"););
+    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param "
+                 "get' command.\nThe LAMMPS '3' variable names or "
+                 "'s1 split' is mandatory.*",
+                 lmp->input->one("kim param get sigmas 1:3 s1 s2"););
+    TEST_FAILURE(".*ERROR: Wrong argument in 'kim param get' command.\nThis "
+                 "Model does not have the requested 'unknown' parameter.*",
+                 lmp->input->one("kim param get unknown 1 unknown"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param get shift 1 shift");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_FALSE(lmp->input->variable->find("shift") == -1);
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "1");
+
+    TEST_FAILURE(".*ERROR: Illegal index '2' for "
+                 "'shift' parameter with the extent of '1'.*",
+                 lmp->input->one("kim param set shift 2 2"););
+    TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
+                 "parameter\\(s\\) instead of '1.' in index_range.*",
+                 lmp->input->one("kim param set shift 1. shift"););
     TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for "
                  "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param set shift 1:2 2"););
+                 lmp->input->one("kim param set shift 1:2 2"););
     TEST_FAILURE(".*ERROR: Wrong number of variable values for pair coefficients.*",
-                 lmp->input->one("kim_param set sigmas 1:3 0.5523570 0.4989030"););
+                 lmp->input->one("kim param set sigmas 1:3 0.5523570 0.4989030"););
     TEST_FAILURE(".*ERROR: Wrong argument for pair coefficients.\nThis "
                  "Model does not have the requested '0.4989030' parameter.*",
-                 lmp->input->one("kim_param set sigmas 1:1 0.5523570 0.4989030"););
+                 lmp->input->one("kim param set sigmas 1:1 0.5523570 0.4989030"););
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("variable new_shift equal 2");
-    lmp->input->one("kim_param set shift 1 ${new_shift}");
-    lmp->input->one("kim_param get shift 1 shift");
+    lmp->input->one("kim param set shift 1 ${new_shift}");
+    lmp->input->one("kim param get shift 1 shift");
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == std::string("2"));
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "2");
+
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 lmp->input->one("kim param get cutoffs 1:3 list"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 list"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 lmp->input->one("kim param get cutoffs 1:3 split"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 split"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 lmp->input->one("kim param get cutoffs 1:3 explicit"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 explicit"););
+    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' "
+                 "command.\nThe LAMMPS '3' variable names or 'cutoffs "
+                 "split/list' is mandatory.*",
+                 lmp->input->one("kim param get cutoffs 1:3 cutoffs"););
+    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' "
+                 "command.\nThe LAMMPS '3' variable names or 'cutoffs_1 "
+                 "split' is mandatory.*",
+                 lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943");
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252");
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115");
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3 explicit");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943");
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252");
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115");
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param get cutoffs 1:3 cutoffs split");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943");
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252");
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115");
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param get cutoffs 1:3 cutoffs list");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.20943 2.10252 5.666115");
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param set cutoffs 1 2.21 cutoffs 2 2.11");
+    lmp->input->one("kim param get cutoffs 1:2 cutoffs list");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.21 2.11");
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param set cutoffs 1:3 2.3 2.2 5.7");
+    lmp->input->one("kim param get cutoffs 1:3 cutoffs list");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.3 2.2 5.7");
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("units real");
+    lmp->input->one("lattice fcc 4.4300");
+    lmp->input->one("region box block 0 10 0 10 0 10");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 box");
+    lmp->input->one("mass 1 39.95");
+    lmp->input->one("pair_style kim LennardJones612_UniversalShifted__MO_959249795837_003");
+    lmp->input->one("pair_coeff * * Ar");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("kim param get shift 1 shift");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "1");
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("variable new_shift equal 2");
+    lmp->input->one("kim param set shift 1 ${new_shift}");
+    lmp->input->one("kim param get shift 1 shift");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "2");
 }
 
 TEST_F(KimCommandsTest, kim_property)
@@ -324,169 +452,305 @@ TEST_F(KimCommandsTest, kim_property)
         TEST_FAILURE(".*ERROR: Invalid Python version.\n"
                      "The kim-property Python package requires Python "
                      "3 >= 3.6 support.*",
-                     lmp->input->one("kim_property"););
+                     lmp->input->one("kim property"););
     } else {
-        TEST_FAILURE(".*ERROR: Invalid kim_property command.*", 
-                     lmp->input->one("kim_property"););
-        TEST_FAILURE(".*ERROR: Invalid kim_property command.*",
-                     lmp->input->one("kim_property create"););
-        TEST_FAILURE(".*ERROR: Incorrect arguments in kim_property command.\n"
-                     "'kim_property create/destroy/modify/remove/dump' "
+        TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*",
+                     lmp->input->one("kim property"););
+        TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*",
+                     lmp->input->one("kim property create"););
+        TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim property' command."
+                     "\n'kim property create/destroy/modify/remove/dump' "
                      "is mandatory.*",
-                     lmp->input->one("kim_property unknown 1 atomic-mass"););
+                     lmp->input->one("kim property unknown 1 atomic-mass"););
     }
 #if defined(KIM_EXTRA_UNITTESTS)
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property create' command.*",
-                     lmp->input->one("kim_property create 1"););
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property destroy' command.*",
-                     lmp->input->one("kim_property destroy 1 cohesive-potential-energy-cubic-crystal"););
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property modify' command.*",
-                     lmp->input->one("kim_property modify 1 key short-name"););
-        TEST_FAILURE(".*ERROR: There is no property instance to modify the content.*",
-                     lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc"););
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property remove' command.*",
-                     lmp->input->one("kim_property remove 1 key"););
-        TEST_FAILURE(".*ERROR: There is no property instance to remove the content.*",
-                     lmp->input->one("kim_property remove 1 key short-name"););
-        TEST_FAILURE(".*ERROR: There is no property instance to dump the content.*",
-                     lmp->input->one("kim_property dump results.edn"););
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp->input->one("clear");
-        lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
-        lmp->input->one("kim_property create 1 cohesive-potential-energy-cubic-crystal");
-        lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc");
-        lmp->input->one("kim_property destroy 1");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Invalid 'kim property create' command.*",
+                 lmp->input->one("kim property create 1"););
+    TEST_FAILURE(".*ERROR: Invalid 'kim property destroy' command.*",
+                 lmp->input->one("kim property destroy 1 cohesive-potential-energy-cubic-crystal"););
+    TEST_FAILURE(".*ERROR: Invalid 'kim property modify' command.*",
+                 lmp->input->one("kim property modify 1 key short-name"););
+    TEST_FAILURE(".*ERROR: There is no property instance to modify the content.*",
+                 lmp->input->one("kim property modify 1 key short-name source-value 1 fcc"););
+    TEST_FAILURE(".*ERROR: Invalid 'kim property remove' command.*",
+                 lmp->input->one("kim property remove 1 key"););
+    TEST_FAILURE(".*ERROR: There is no property instance to remove the content.*",
+                 lmp->input->one("kim property remove 1 key short-name"););
+    TEST_FAILURE(".*ERROR: There is no property instance to dump the content.*",
+                 lmp->input->one("kim property dump results.edn"););
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
+    lmp->input->one("kim property create 1 cohesive-potential-energy-cubic-crystal");
+    lmp->input->one("kim property modify 1 key short-name source-value 1 fcc");
+    lmp->input->one("kim property destroy 1");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
 #endif
 }
 
 TEST_F(KimCommandsTest, kim_query)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
-    
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.*", 
-                 lmp->input->one("kim_query"););
-    TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_query'.*",
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic"););
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe keyword 'split' "
-                 "must be followed by the name of the query function.*", 
-                 lmp->input->one("kim_query a0 split"););
-
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
-                 "can not be used after 'split'.*", 
-                 lmp->input->one("kim_query a0 split list"););
-
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
-                 "must be followed by \\('split' and\\) the name of the query "
-                 "function.*", lmp->input->one("kim_query a0 list"););
-
-    TEST_FAILURE(".*ERROR: Illegal 'model' key in kim_query command.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
-                                 "model=[MO_959249795837_003]"););
 
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.*",
+                 lmp->input->one("kim query"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'split' "
+                 "must be followed by the name of the query function.*",
+                 lmp->input->one("kim query a0 split"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'list' "
+                 "must be followed by the name of the query function.*",
+                 lmp->input->one("kim query a0 list"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'index' "
+                 "must be followed by the name of the query function.*",
+                 lmp->input->one("kim query a0 index"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword "
+                 "can not be used after 'split'.*",
+                 lmp->input->one("kim query a0 split list"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword "
+                 "can not be used after 'split'.*",
+                 lmp->input->one("kim query a0 split index"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword "
+                 "can not be used after 'list'.*",
+                 lmp->input->one("kim query a0 list split"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword "
+                 "can not be used after 'list'.*",
+                 lmp->input->one("kim query a0 list index"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword "
+                 "can not be used after 'index'.*",
+                 lmp->input->one("kim query a0 index list"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword "
+                 "can not be used after 'index'.*",
+                 lmp->input->one("kim query a0 index split"););
     TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` "
-                 "to kim_query is wrong. The query format is the "
+                 "to 'kim query' is wrong. The query format is the "
                  "keyword=\\[value\\], where value is always an array of one "
-                 "or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
+                 "or more comma-separated items.*",
+                 lmp->input->one("kim query a0 get_lattice_constant_cubic "
                                  "crystal"););
-
     TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
-                 "crystal=fcc` to kim_query is wrong. The query format is the "
+                 "crystal=fcc` to 'kim query' is wrong. The query format is the "
                  "keyword=\\[value\\], where value is always an array of one "
-                 "or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
+                 "or more comma-separated items.*",
+                 lmp->input->one("kim query a0 get_lattice_constant_cubic "
                                  "crystal=fcc"););
-
     TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
-                 "crystal=\\[fcc` to kim_query is wrong. The query format is "
+                 "crystal=\\[fcc` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
+                 "one or more comma-separated items.*",
+                 lmp->input->one("kim query a0 get_lattice_constant_cubic "
                                  "crystal=[fcc"););
-
    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
-                 "crystal=fcc\\]` to kim_query is wrong. The query format is "
+                 "crystal=fcc\\]` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
+                 "one or more comma-separated items.*",
+                 lmp->input->one("kim query a0 get_lattice_constant_cubic "
                                  "crystal=fcc]"););
-    
-    std::string squery("kim_query a0 get_lattice_constant_cubic ");
+
+    std::string squery("kim query a0 get_lattice_constant_cubic ");
     squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]";
-
-   TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
-                 "\"Al\",\"Ni\"` to kim_query is wrong. The query format is "
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "\"Al\",\"Ni\"` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
+                 "one or more comma-separated items.*",
                  lmp->input->one(squery););
 
-    squery = "kim_query a0 get_lattice_constant_cubic ";
-    squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]";
-
-   TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
-                 "\"Al\",\"Ni\",` to kim_query is wrong. The query format is "
+    squery = "kim query a0 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=Al,Ni units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,Ni` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
+                 "one or more comma-separated items.*",
                  lmp->input->one(squery););
 
-    squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
+    squery = "kim query a0 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=Al,Ni, units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,Ni,` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 lmp->input->one(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=[Al,Ni, units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "\\[Al,Ni,` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 lmp->input->one(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=Al,Ni], units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,Ni\\],` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 lmp->input->one(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=Al,\"Ni\"], units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,\"Ni\"\\],` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 lmp->input->one(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=\"Al\",Ni], units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "\"Al\",Ni\\],` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 lmp->input->one(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[\"fcc\"] "
+             "species=[\"Al\"]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
+                 "'kim query' or must provide the model name after query "
+                 "function with the format of 'model=\\[model_name\\]'.*",
+                 lmp->input->one(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] "
              "species=[Al]";
-    TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
+    TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
+                 "'kim query' or must provide the model name after query "
+                 "function with the format of 'model=\\[model_name\\]'.*",
+                 lmp->input->one(squery););
 
-    squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
-             "units=[\"angstrom\"]";
-    TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[\"fcc\"] "
+             "species=[Al]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
+                 "'kim query' or must provide the model name after query "
+                 "function with the format of 'model=\\[model_name\\]'.*",
+                 lmp->input->one(squery););
 
 #if defined(KIM_EXTRA_UNITTESTS)
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal");
-    
-    squery = "kim_query latconst split get_lattice_constant_hexagonal ";
-    squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]";
+
+    squery = "kim query latconst_1 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=[Al] units=[angstrom] ";
+    squery += "model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]";
     lmp->input->one(squery);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == 
-                 std::string("3.234055244384789")));
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == 
-                 std::string("5.167650199630013")));
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
+                 "4.032082033157349"));
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal");
-    
-    squery = "kim_query latconst list get_lattice_constant_hexagonal ";
+    lmp->input->one("kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
+
+    squery = "kim query latconst_1 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=[Al] units=[angstrom]";
+    lmp->input->one(squery);
+
+    squery = "kim query latconst_2 get_lattice_constant_cubic ";
+    squery += "crystal=[fcc] species=[Al] units=[angstrom] ";
+    squery += "model=[LennardJones612_UniversalShifted__MO_959249795837_003]";
+    lmp->input->one(squery);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
+                 "4.032082033157349"));
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) ==
+                 "3.328125931322575"));
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal");
+
+    squery = "kim query latconst split get_lattice_constant_hexagonal ";
     squery += "crystal=[hcp] species=[Zr] units=[angstrom]";
     lmp->input->one(squery);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == 
-                 std::string("3.234055244384789  5.167650199630013")));
-
-    squery = "kim_query latconst list get_lattice_constant_hexagonal ";
-    squery += "crystal=[bcc] species=[Zr] units=[angstrom]";
-    TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
+                 "3.234055244384789"));
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) ==
+                 "5.167650199630013"));
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("clear");
-    lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
-    
-    squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic ";
+
+    squery = "kim query latconst index get_lattice_constant_hexagonal ";
+    squery += "crystal=[hcp] species=[Zr] units=[angstrom] ";
+    squery += "model=[EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000]";
+    lmp->input->one(squery);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) ==
+                 "3.234055244384789"));
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("variable latconst delete");
+    lmp->input->one("clear");
+    lmp->input->one("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal");
+
+    squery = "kim query latconst list get_lattice_constant_hexagonal ";
+    squery += "crystal=[hcp] species=[Zr] units=[angstrom]";
+    lmp->input->one(squery);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) ==
+                 "3.234055244384789 5.167650199630013"));
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
+
+    squery = "kim query alpha get_linear_thermal_expansion_coefficient_cubic ";
     squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] ";
     squery += "temperature_units=[K]";
     lmp->input->one(squery);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == 
-                 std::string("1.654960564704273e-05")));
+    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) ==
+                 "1.654960564704273e-05"));
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+
+    squery = "kim query model_list list get_available_models ";
+    squery += "species=[Al]";
+    lmp->input->one(squery);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    std::string model_list = lmp->input->variable->retrieve("model_list");
+    auto n = model_list.find("EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005");
+    ASSERT_TRUE(n != std::string::npos);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+
+    squery = "kim query model_name index get_available_models ";
+    squery += "species=[Al]";
+    lmp->input->one(squery);
+    lmp->input->one("variable model_name delete");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+
+    squery = "kim query model_name index get_available_models ";
+    squery += "species=[Al] potential_type=[eam,meam]";
+    lmp->input->one(squery);
+    lmp->input->one("variable model_name delete");
+
+    squery = "kim query model_name index get_available_models ";
+    squery += "species=[Al] potential_type=[\"eam\",\"meam\"]";
+    lmp->input->one(squery);
+    lmp->input->one("variable model_name delete");
+
+    squery = "kim query model_name index get_available_models ";
+    squery += "species=[Al] potential_type=[eam,\"meam\"]";
+    lmp->input->one(squery);
+    lmp->input->one("variable model_name delete");
+
+    squery = "kim query model_name index get_available_models ";
+    squery += "species=[Al] potential_type=[\"eam\",meam]";
+    lmp->input->one(squery);
+    lmp->input->one("variable model_name delete");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
 #endif
 }
 } // namespace LAMMPS_NS
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index 644f7071ad..4fce58c668 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -13,6 +13,7 @@
 
 #include "lammps.h"
 
+#include "citeme.h"
 #include "force.h"
 #include "info.h"
 #include "input.h"
@@ -368,6 +369,51 @@ TEST_F(SimpleCommandsTest, Shell)
     ASSERT_THAT(other_var, StrEq("2"));
 }
 
+TEST_F(SimpleCommandsTest, CiteMe)
+{
+    ASSERT_EQ(lmp->citeme, nullptr);
+
+    lmp->citeme = new LAMMPS_NS::CiteMe(lmp, CiteMe::TERSE, CiteMe::TERSE, nullptr);
+
+    ::testing::internal::CaptureStdout();
+    lmp->citeme->add("test citation one:\n 1\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation one:\n 1\n");
+    lmp->citeme->flush();
+    std::string text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+
+    // find the two unique citations, but not the third
+    ASSERT_THAT(text, MatchesRegex(".*one.*two.*"));
+    ASSERT_THAT(text, Not(MatchesRegex(".*one.*two.*one.*")));
+
+    ::testing::internal::CaptureStdout();
+    lmp->citeme->add("test citation one:\n 0\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation three:\n 3\n");
+    lmp->citeme->flush();
+
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+
+    // find the forth (only differs in long citation) and sixth added citation
+    ASSERT_THAT(text, MatchesRegex(".*one.*three.*"));
+    ASSERT_THAT(text, Not(MatchesRegex(".*two.*")));
+
+    ::testing::internal::CaptureStdout();
+    lmp->citeme->add("test citation one:\n 1\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation one:\n 0\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation three:\n 3\n");
+    lmp->citeme->flush();
+
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+
+    // no new citation. no CITE-CITE-CITE- lines
+    ASSERT_THAT(text, Not(MatchesRegex(".*CITE-CITE-CITE-CITE.*")));
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 1d7dc937eb..02300b5ea2 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -127,3 +127,24 @@ foreach(TEST ${FIX_TIMESTEP_TESTS})
   set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
 
+# dihedral style tester
+add_executable(test_dihedral_style test_dihedral_style.cpp)
+target_link_libraries(test_dihedral_style PRIVATE lammps style_tests)
+
+file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
+foreach(TEST ${DIHEDRAL_TESTS})
+  string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST})
+  add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
+endforeach()
+
+# improper style tester
+add_executable(test_improper_style test_improper_style.cpp)
+target_link_libraries(test_improper_style PRIVATE lammps style_tests)
+
+file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml)
+foreach(TEST ${IMPROPER_TESTS})
+  string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST})
+  add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
+endforeach()
diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp
index b602938db7..4ef3692f56 100644
--- a/unittest/force-styles/test_config_reader.cpp
+++ b/unittest/force-styles/test_config_reader.cpp
@@ -57,6 +57,10 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co
     consumers["bond_coeff"]  = &TestConfigReader::bond_coeff;
     consumers["angle_style"] = &TestConfigReader::angle_style;
     consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
+    consumers["dihedral_style"] = &TestConfigReader::dihedral_style;
+    consumers["dihedral_coeff"] = &TestConfigReader::dihedral_coeff;
+    consumers["improper_style"] = &TestConfigReader::improper_style;
+    consumers["improper_coeff"] = &TestConfigReader::improper_coeff;
     consumers["init_energy"] = &TestConfigReader::init_energy;
     consumers["run_energy"]  = &TestConfigReader::run_energy;
     consumers["equilibrium"] = &TestConfigReader::equilibrium;
@@ -259,6 +263,38 @@ void TestConfigReader::angle_coeff(const yaml_event_t &event)
     }
 }
 
+void TestConfigReader::dihedral_style(const yaml_event_t &event)
+{
+    config.dihedral_style = (char *)event.data.scalar.value;
+}
+
+void TestConfigReader::dihedral_coeff(const yaml_event_t &event)
+{
+    config.dihedral_coeff.clear();
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        config.dihedral_coeff.push_back(line);
+    }
+}
+
+void TestConfigReader::improper_style(const yaml_event_t &event)
+{
+    config.improper_style = (char *)event.data.scalar.value;
+}
+
+void TestConfigReader::improper_coeff(const yaml_event_t &event)
+{
+    config.improper_coeff.clear();
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        config.improper_coeff.push_back(line);
+    }
+}
+
 void TestConfigReader::equilibrium(const yaml_event_t &event)
 {
     std::stringstream data((char *)event.data.scalar.value);
diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h
index 46cf6ec87f..840228da3a 100644
--- a/unittest/force-styles/test_config_reader.h
+++ b/unittest/force-styles/test_config_reader.h
@@ -44,6 +44,10 @@ public:
     void bond_coeff(const yaml_event_t &event);
     void angle_style(const yaml_event_t &event);
     void angle_coeff(const yaml_event_t &event);
+    void dihedral_style(const yaml_event_t &event);
+    void dihedral_coeff(const yaml_event_t &event);
+    void improper_style(const yaml_event_t &event);
+    void improper_coeff(const yaml_event_t &event);
     void equilibrium(const yaml_event_t &event);
     void init_vdwl(const yaml_event_t &event);
     void init_coul(const yaml_event_t &event);
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
new file mode 100644
index 0000000000..e60968bb0a
--- /dev/null
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -0,0 +1,743 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// unit tests for dihedral styles intended for molecular systems
+
+#include "error_stats.h"
+#include "test_config.h"
+#include "test_config_reader.h"
+#include "test_main.h"
+#include "yaml_reader.h"
+#include "yaml_writer.h"
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "dihedral.h"
+#include "fmt/format.h"
+#include "force.h"
+#include "info.h"
+#include "input.h"
+#include "lammps.h"
+#include "modify.h"
+#include "universe.h"
+
+#include <cctype>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include <ctime>
+#include <mpi.h>
+
+#include <map>
+#include <string>
+#include <utility>
+#include <vector>
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+using namespace LAMMPS_NS;
+
+static void delete_file(const std::string &filename)
+{
+    remove(filename.c_str());
+};
+
+void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    delete_file(cfg.basename + ".restart");
+    delete_file(cfg.basename + ".data");
+    delete_file(cfg.basename + "-coeffs.in");
+    delete lmp;
+}
+
+LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+{
+    LAMMPS *lmp;
+
+    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+
+    // check if prerequisite styles are available
+    Info *info = new Info(lmp);
+    int nfail  = 0;
+    for (auto &prerequisite : cfg.prerequisites) {
+        std::string style = prerequisite.second;
+
+        // this is a test for dihedral styles, so if the suffixed
+        // version is not available, there is no reason to test.
+        if (prerequisite.first == "dihedral") {
+            if (lmp->suffix_enable) {
+                style += "/";
+                style += lmp->suffix;
+            }
+        }
+
+        if (!info->has_style(prerequisite.first, style)) ++nfail;
+    }
+    delete info;
+    if (nfail > 0) {
+        cleanup_lammps(lmp, cfg);
+        return nullptr;
+    }
+
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    if (newton) {
+        command("variable newton_bond index on");
+    } else {
+        command("variable newton_bond index off");
+    }
+
+    command("variable input_dir index " + INPUT_FOLDER);
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    command("dihedral_style " + cfg.dihedral_style);
+
+    for (auto &dihedral_coeff : cfg.dihedral_coeff) {
+        command("dihedral_coeff " + dihedral_coeff);
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+    command("write_restart " + cfg.basename + ".restart");
+    command("write_data " + cfg.basename + ".data");
+    command("write_coeff " + cfg.basename + "-coeffs.in");
+
+    return lmp;
+}
+
+void run_lammps(LAMMPS *lmp)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("fix 1 all nve");
+    command("compute pe all pe/atom dihedral");
+    command("compute sum all reduce sum c_pe");
+    command("thermo_style custom step temp pe press c_sum");
+    command("thermo 2");
+    command("run 4 post no");
+}
+
+void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("clear");
+    command("read_restart " + cfg.basename + ".restart");
+
+    if (!lmp->force->dihedral) {
+        command("dihedral_style " + cfg.dihedral_style);
+    }
+
+    if ((cfg.dihedral_style.substr(0, 6) == "hybrid") || !lmp->force->dihedral->writedata) {
+        for (auto &dihedral_coeff : cfg.dihedral_coeff) {
+            command("dihedral_coeff " + dihedral_coeff);
+        }
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+}
+
+void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    command("clear");
+    command("variable dihedral_style delete");
+    command("variable data_file  delete");
+    command("variable newton_bond delete");
+    command("variable newton_bond index on");
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    command("variable dihedral_style index '" + cfg.dihedral_style + "'");
+    command("variable data_file index " + cfg.basename + ".data");
+
+    // special treatment for dihedral styles charmm and charmmfsw
+    if (cfg.dihedral_style == "charmm") {
+        command("variable pair_style delete");
+        command("variable pair_style index 'lj/charmm/coul/charmm 7.0 8.0'");
+    } else if (cfg.dihedral_style == "charmmfsw") {
+        command("variable pair_style delete");
+        command("variable pair_style index 'lj/charmmfsw/coul/charmmfsh 7.0 8.0'");
+    }
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    for (auto &dihedral_coeff : cfg.dihedral_coeff) {
+        command("dihedral_coeff " + dihedral_coeff);
+    }
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+    command("run 0 post no");
+}
+
+// re-generate yaml file with current settings.
+
+void generate_yaml_file(const char *outfile, const TestConfig &config)
+{
+    // initialize system geometry
+    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+    LAMMPS *lmp = init_lammps(argc, argv, config);
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        return;
+    }
+
+    const int natoms = lmp->atom->natoms;
+    std::string block("");
+
+    YamlWriter writer(outfile);
+
+    // lammps_version
+    writer.emit("lammps_version", lmp->version);
+
+    // date_generated
+    std::time_t now = time(NULL);
+    block           = ctime(&now);
+    block           = block.substr(0, block.find("\n") - 1);
+    writer.emit("date_generated", block);
+
+    // epsilon
+    writer.emit("epsilon", config.epsilon);
+
+    // prerequisites
+    block.clear();
+    for (auto &prerequisite : config.prerequisites) {
+        block += prerequisite.first + " " + prerequisite.second + "\n";
+    }
+    writer.emit_block("prerequisites", block);
+
+    // pre_commands
+    block.clear();
+    for (auto &command : config.pre_commands) {
+        block += command + "\n";
+    }
+    writer.emit_block("pre_commands", block);
+
+    // post_commands
+    block.clear();
+    for (auto &command : config.post_commands) {
+        block += command + "\n";
+    }
+    writer.emit_block("post_commands", block);
+
+    // input_file
+    writer.emit("input_file", config.input_file);
+
+    // dihedral_style
+    writer.emit("dihedral_style", config.dihedral_style);
+
+    // dihedral_coeff
+    block.clear();
+    for (auto &dihedral_coeff : config.dihedral_coeff) {
+        block += dihedral_coeff + "\n";
+    }
+    writer.emit_block("dihedral_coeff", block);
+
+    // extract
+    block.clear();
+    for (auto data : config.extract)
+        block += fmt::format("{} {}\n", data.first, data.second);
+    writer.emit_block("extract", block);
+
+    // natoms
+    writer.emit("natoms", natoms);
+
+    // init_energy
+    writer.emit("init_energy", lmp->force->dihedral->energy);
+
+    // init_stress
+    auto stress = lmp->force->dihedral->virial;
+    block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("init_stress", block);
+
+    // init_forces
+    block.clear();
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("init_forces", block);
+
+    // do a few steps of MD
+    run_lammps(lmp);
+
+    // run_energy
+    writer.emit("run_energy", lmp->force->dihedral->energy);
+
+    // run_stress
+    stress = lmp->force->dihedral->virial;
+    block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("run_stress", block);
+
+    block.clear();
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("run_forces", block);
+
+    cleanup_lammps(lmp, config);
+    return;
+}
+
+TEST(DihedralStyle, plain)
+{
+    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    double epsilon = test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+    ErrorStats stats;
+    stats.reset();
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto dihedral = lmp->force->dihedral;
+    auto stress   = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = dihedral->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        dihedral = lmp->force->dihedral;
+        stress   = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f      = lmp->atom->f;
+        tag    = lmp->atom->tag;
+        stress = dihedral->virial;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    restart_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
+
+    dihedral = lmp->force->dihedral;
+    stress   = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    data_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
+
+    dihedral = lmp->force->dihedral;
+    stress   = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
+TEST(DihedralStyle, omp)
+{
+    if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
+    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
+                          "-pk",           "omp",  "4",    "-sf",   "omp"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /omp suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for USER-OMP package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ErrorStats stats;
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto dihedral = lmp->force->dihedral;
+    auto stress   = dihedral->virial;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = dihedral->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+    // TODO: this is currently broken for USER-OMP with dihedral style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        dihedral = lmp->force->dihedral;
+        stress   = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+        // TODO: this is currently broken for USER-OMP with dihedral style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+            EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
new file mode 100644
index 0000000000..858db0fb65
--- /dev/null
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -0,0 +1,734 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// unit tests for improper styles intended for molecular systems
+
+#include "error_stats.h"
+#include "test_config.h"
+#include "test_config_reader.h"
+#include "test_main.h"
+#include "yaml_reader.h"
+#include "yaml_writer.h"
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "fmt/format.h"
+#include "force.h"
+#include "improper.h"
+#include "info.h"
+#include "input.h"
+#include "lammps.h"
+#include "modify.h"
+#include "universe.h"
+
+#include <cctype>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include <ctime>
+#include <mpi.h>
+
+#include <map>
+#include <string>
+#include <utility>
+#include <vector>
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+using namespace LAMMPS_NS;
+
+static void delete_file(const std::string &filename)
+{
+    remove(filename.c_str());
+};
+
+void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    delete_file(cfg.basename + ".restart");
+    delete_file(cfg.basename + ".data");
+    delete_file(cfg.basename + "-coeffs.in");
+    delete lmp;
+}
+
+LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+{
+    LAMMPS *lmp;
+
+    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+
+    // check if prerequisite styles are available
+    Info *info = new Info(lmp);
+    int nfail  = 0;
+    for (auto &prerequisite : cfg.prerequisites) {
+        std::string style = prerequisite.second;
+
+        // this is a test for improper styles, so if the suffixed
+        // version is not available, there is no reason to test.
+        if (prerequisite.first == "improper") {
+            if (lmp->suffix_enable) {
+                style += "/";
+                style += lmp->suffix;
+            }
+        }
+
+        if (!info->has_style(prerequisite.first, style)) ++nfail;
+    }
+    delete info;
+    if (nfail > 0) {
+        cleanup_lammps(lmp, cfg);
+        return nullptr;
+    }
+
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    if (newton) {
+        command("variable newton_bond index on");
+    } else {
+        command("variable newton_bond index off");
+    }
+
+    command("variable input_dir index " + INPUT_FOLDER);
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    command("improper_style " + cfg.improper_style);
+
+    for (auto &improper_coeff : cfg.improper_coeff) {
+        command("improper_coeff " + improper_coeff);
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+    command("write_restart " + cfg.basename + ".restart");
+    command("write_data " + cfg.basename + ".data");
+    command("write_coeff " + cfg.basename + "-coeffs.in");
+
+    return lmp;
+}
+
+void run_lammps(LAMMPS *lmp)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("fix 1 all nve");
+    command("compute pe all pe/atom improper");
+    command("compute sum all reduce sum c_pe");
+    command("thermo_style custom step temp pe press c_sum");
+    command("thermo 2");
+    command("run 4 post no");
+}
+
+void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("clear");
+    command("read_restart " + cfg.basename + ".restart");
+
+    if (!lmp->force->improper) {
+        command("improper_style " + cfg.improper_style);
+    }
+
+    if ((cfg.improper_style.substr(0, 6) == "hybrid") || !lmp->force->improper->writedata) {
+        for (auto &improper_coeff : cfg.improper_coeff) {
+            command("improper_coeff " + improper_coeff);
+        }
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+}
+
+void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    command("clear");
+    command("variable improper_style delete");
+    command("variable data_file  delete");
+    command("variable newton_bond delete");
+    command("variable newton_bond index on");
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    command("variable improper_style index '" + cfg.improper_style + "'");
+    command("variable data_file index " + cfg.basename + ".data");
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    for (auto &improper_coeff : cfg.improper_coeff) {
+        command("improper_coeff " + improper_coeff);
+    }
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+    command("run 0 post no");
+}
+
+// re-generate yaml file with current settings.
+
+void generate_yaml_file(const char *outfile, const TestConfig &config)
+{
+    // initialize system geometry
+    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+    LAMMPS *lmp = init_lammps(argc, argv, config);
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        return;
+    }
+
+    const int natoms = lmp->atom->natoms;
+    std::string block("");
+
+    YamlWriter writer(outfile);
+
+    // lammps_version
+    writer.emit("lammps_version", lmp->version);
+
+    // date_generated
+    std::time_t now = time(NULL);
+    block           = ctime(&now);
+    block           = block.substr(0, block.find("\n") - 1);
+    writer.emit("date_generated", block);
+
+    // epsilon
+    writer.emit("epsilon", config.epsilon);
+
+    // prerequisites
+    block.clear();
+    for (auto &prerequisite : config.prerequisites) {
+        block += prerequisite.first + " " + prerequisite.second + "\n";
+    }
+    writer.emit_block("prerequisites", block);
+
+    // pre_commands
+    block.clear();
+    for (auto &command : config.pre_commands) {
+        block += command + "\n";
+    }
+    writer.emit_block("pre_commands", block);
+
+    // post_commands
+    block.clear();
+    for (auto &command : config.post_commands) {
+        block += command + "\n";
+    }
+    writer.emit_block("post_commands", block);
+
+    // input_file
+    writer.emit("input_file", config.input_file);
+
+    // improper_style
+    writer.emit("improper_style", config.improper_style);
+
+    // improper_coeff
+    block.clear();
+    for (auto &improper_coeff : config.improper_coeff) {
+        block += improper_coeff + "\n";
+    }
+    writer.emit_block("improper_coeff", block);
+
+    // extract
+    block.clear();
+    for (auto data : config.extract)
+        block += fmt::format("{} {}\n", data.first, data.second);
+    writer.emit_block("extract", block);
+
+    // natoms
+    writer.emit("natoms", natoms);
+
+    // init_energy
+    writer.emit("init_energy", lmp->force->improper->energy);
+
+    // init_stress
+    auto stress = lmp->force->improper->virial;
+    block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("init_stress", block);
+
+    // init_forces
+    block.clear();
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("init_forces", block);
+
+    // do a few steps of MD
+    run_lammps(lmp);
+
+    // run_energy
+    writer.emit("run_energy", lmp->force->improper->energy);
+
+    // run_stress
+    stress = lmp->force->improper->virial;
+    block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("run_stress", block);
+
+    block.clear();
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("run_forces", block);
+
+    cleanup_lammps(lmp, config);
+    return;
+}
+
+TEST(ImproperStyle, plain)
+{
+    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    double epsilon = test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+    ErrorStats stats;
+    stats.reset();
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto improper = lmp->force->improper;
+    auto stress   = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = improper->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        improper = lmp->force->improper;
+        stress   = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f      = lmp->atom->f;
+        tag    = lmp->atom->tag;
+        stress = improper->virial;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    restart_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
+
+    improper = lmp->force->improper;
+    stress   = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    data_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
+
+    improper = lmp->force->improper;
+    stress   = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
+TEST(ImproperStyle, omp)
+{
+    if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
+    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
+                          "-pk",           "omp",  "4",    "-sf",   "omp"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /omp suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for USER-OMP package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ErrorStats stats;
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto improper = lmp->force->improper;
+    auto stress   = improper->virial;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = improper->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+    // TODO: this is currently broken for USER-OMP with improper style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    if (test_config.improper_style.substr(0, 6) != "hybrid")
+        EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        improper = lmp->force->improper;
+        stress   = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+        // TODO: this is currently broken for USER-OMP with improper style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        if (test_config.improper_style.substr(0, 6) != "hybrid")
+            EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
diff --git a/unittest/force-styles/tests/angle-quartic.yaml b/unittest/force-styles/tests/angle-quartic.yaml
index 1ffa163732..912825d3a2 100644
--- a/unittest/force-styles/tests/angle-quartic.yaml
+++ b/unittest/force-styles/tests/angle-quartic.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 24 Aug 2020
 date_generated: Tue Sep 15 09:44:35 202
-epsilon: 2.5e-13
+epsilon: 4e-13
 prerequisites: ! |
   atom full
   angle quartic
diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
index 90bfd15f3d..db4bb284fa 100644
--- a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
+++ b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 24 Aug 2020
 date_generated: Tue Sep 15 09:44:25 202
-epsilon: 1e-10
+epsilon: 2e-10
 prerequisites: ! |
   pair reax/c
   fix qeq/reax
diff --git a/unittest/force-styles/tests/data.fourmol b/unittest/force-styles/tests/data.fourmol
index 386ad81c49..1415230e9c 100644
--- a/unittest/force-styles/tests/data.fourmol
+++ b/unittest/force-styles/tests/data.fourmol
@@ -46,6 +46,19 @@ Angle Coeffs # zero
 3 120
 4 108.5
 
+Dihedral Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Improper Coeffs # zero
+
+1
+2
+
 Atoms # full
 
 10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
diff --git a/unittest/force-styles/tests/dihedral-charmm.yaml b/unittest/force-styles/tests/dihedral-charmm.yaml
new file mode 100644
index 0000000000..18df3bcd0f
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-charmm.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:32:00 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral charmm
+pre_commands: ! ""
+post_commands: ! |
+  special_bonds charmm
+  pair_style lj/charmm/coul/charmm 7.0 8.0
+  pair_coeff * * 0.1 3.0
+input_file: in.fourmol
+dihedral_style: charmm
+dihedral_coeff: ! |
+  1  75.0 2 160 0.5
+  2  45.0 4 120 1.0
+  3  56.0 0 110 0.0
+  4  23.0 1 180 0.5
+  5  19.0 3  90 1.0
+extract: ! ""
+natoms: 29
+init_energy: 1317.95984412099
+init_stress: ! |2-
+   1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
+init_forces: ! |2
+    1 -9.0728070828324405e+00 -4.2409023620772402e+01  1.3161109399402682e+02
+    2  3.3181828946933209e+01  1.4051671303009513e+01  6.3548249417335567e+00
+    3  5.5350289840861464e+01  1.1131831288815475e+02 -3.9480881018342950e+02
+    4 -1.1844907978543657e+02 -2.8998271771801804e+01  1.2935080865553104e+02
+    5 -1.1583671402383914e+01  5.0372406935691121e+00 -3.9128008893243305e-02
+    6  1.0321597937823311e+02  2.6974953442199936e+01  1.1570366758787367e+02
+    7 -8.9000331915157602e+01 -2.3564688140264529e+01  3.2374751781728959e+00
+    8 -5.6173305934035355e+01  1.4732923726825511e+01 -6.4812947497159044e+01
+    9 -1.0285573098962932e+02 -4.0305092163391558e+00  3.5869756696647038e+01
+   10 -4.3851647747590441e+01 -1.5710005359777315e+02  1.3867075586374912e+02
+   11 -2.1619094578728090e+02 -3.3233741870916771e+02  1.4579886837322184e+02
+   12  7.1261053740020756e+01 -4.9392232887317356e+01  1.0428582135201829e+01
+   13  1.3045274807944942e+01  3.7064676200410256e+00 -1.7391883697148632e+01
+   14  2.1115231856154324e+02  4.1325149711628239e+02 -1.8182836867325446e+02
+   15  6.6217480580178957e+01  7.9628926680111661e+01 -9.6844899654306644e+01
+   16  7.8335001553658429e+01  3.3029014991818336e+01  6.4117995352193278e+00
+   17  1.7022736711084285e+01 -6.4494546990630354e+01  3.0252482246684398e+01
+   18  6.6888062606310128e-01  2.5109175640033401e+00  3.5221262532274022e+00
+   19 -1.0595281330291315e+00 -2.2909074264278830e+00 -7.4205308886987997e-01
+   20 -5.6590649610114355e-02 -1.3306687981692766e-01 -1.1723524532058045e+00
+   21 -1.3602839150541590e+00 -5.2316783809516321e-02  2.6862171884490484e+00
+   22  2.1188881771188520e-01  7.6506576725652897e-01 -9.9588370661762238e-01
+   23  1.7197280817140093e-01  3.2328958511427264e-01 -7.9666865784211760e-01
+   24  8.3440060469976285e-01 -6.3373419421074084e-01  2.0837043868722125e+00
+   25 -1.0278907497984688e+00  3.6727316840487179e-01 -1.2445837805673781e+00
+   26 -5.4322936895149698e-01 -4.6377955792927761e-01 -1.3336861388577368e+00
+   27 -1.3095161641895547e+00 -1.2565785999785013e+00  1.5351009379260916e-01
+   28  6.7218786721800217e-01  7.6800634603799567e-01 -1.7119977008252721e-01
+   29  1.1932647806568950e+00  6.9156748341000629e-01  4.6792179831738293e-02
+run_energy: 1317.13089096787
+run_stress: ! |2-
+   1.1432326918192217e+02 -1.5602913994604187e+01 -9.8720355187318063e+01 -1.4093459949789184e+02  1.1435885495687606e+02 -5.7664013010033671e+01
+run_forces: ! |2
+    1 -8.6738392290797321e+00 -4.3410976862478378e+01  1.3347585412854920e+02
+    2  3.2238389882602903e+01  1.3927988326640385e+01  6.0326853193447016e+00
+    3  5.5781319921623364e+01  1.1281438896518540e+02 -3.9723915447363220e+02
+    4 -1.1781245729470949e+02 -2.8715133630261910e+01  1.2947327229271528e+02
+    5 -1.1698125655644814e+01  4.8914276366056813e+00 -1.2206916593051020e-01
+    6  1.0064255236909239e+02  2.4089902585533437e+01  1.1708688508535455e+02
+    7 -8.8938396678183068e+01 -2.4269612244372958e+01  3.4046423133252497e+00
+    8 -5.2440942113044144e+01  1.8663724891736056e+01 -6.5986905005646207e+01
+    9 -1.0273771792476782e+02 -3.4152751230288336e+00  3.5403342910779550e+01
+   10 -4.6264267786523504e+01 -1.5988311874558323e+02  1.3948502740217890e+02
+   11 -2.0740380294773800e+02 -3.1362984721556523e+02  1.3680307896600868e+02
+   12  7.1727029511898778e+01 -4.9953583843530197e+01  1.0566391313536254e+01
+   13  1.2717601183517756e+01  3.6639042127491406e+00 -1.6991918462597582e+01
+   14  2.0160316516219288e+02  3.9605544797472220e+02 -1.7309385003473275e+02
+   15  6.6950478180516200e+01  8.0016328186605023e+01 -9.7109615235144631e+01
+   16  7.9788925340074712e+01  3.4209121284318734e+01  6.5473927657876567e+00
+   17  1.6122485334835080e+01 -6.5651549116138114e+01  3.0223626886103975e+01
+   18  6.7123875238643738e-01  2.5225106816598521e+00  3.5235417346122380e+00
+   19 -1.0614663134700668e+00 -2.3016803913636772e+00 -7.2888942997786199e-01
+   20 -5.4056934695977041e-02 -1.3199262460437394e-01 -1.1690871662309097e+00
+   21 -1.3614683789342612e+00 -6.1659172840990539e-02  2.6843872547994612e+00
+   22  2.1301744794630889e-01  7.6998500648265933e-01 -9.9626778434974805e-01
+   23  1.7137646754555280e-01  3.2261162434818480e-01 -7.9603557873164577e-01
+   24  8.3450290990328380e-01 -6.2976630391752642e-01  2.0675159711292510e+00
+   25 -1.0267254825899825e+00  3.6901966109757989e-01 -1.2397266170577683e+00
+   26 -5.4220092253858421e-01 -4.6310693711038375e-01 -1.3315676468107509e+00
+   27 -1.3087239984049934e+00 -1.2556095274814956e+00  1.5425738299910141e-01
+   28  6.7103315457032875e-01  7.6674467322075168e-01 -1.7140189867370823e-01
+   29  1.1910760416184893e+00  6.8980602737225627e-01  4.4586772292204771e-02
+...
diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
new file mode 100644
index 0000000000..f1aa53eb63
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:32:07 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral charmmfsw
+pre_commands: ! ""
+post_commands: ! |
+  special_bonds charmm
+  pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0
+  pair_coeff * * 0.1 3.0
+input_file: in.fourmol
+dihedral_style: charmmfsw
+dihedral_coeff: ! |
+  1  75.0 2 160 0.5
+  2  45.0 4 120 1.0
+  3  56.0 0 110 0.0
+  4  23.0 1 180 0.5
+  5  19.0 3  90 1.0
+extract: ! ""
+natoms: 29
+init_energy: 1317.95984412099
+init_stress: ! |2-
+   1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
+init_forces: ! |2
+    1 -8.9693997732828734e+00 -4.2090832180473811e+01  1.3129896410266406e+02
+    2  3.2939174268614089e+01  1.3776993828220547e+01  6.6047608190284564e+00
+    3  5.5339891213774308e+01  1.1132435962327280e+02 -3.9478906486222957e+02
+    4 -1.1853376295969241e+02 -2.8731355857128989e+01  1.2940461683448865e+02
+    5 -1.1704542931552981e+01  5.1612910145764337e+00  1.1531982356444204e-01
+    6  1.0315985347478912e+02  2.7858195004320272e+01  1.1495266502109652e+02
+    7 -8.8909058225650583e+01 -2.3837347272152069e+01  3.9392213448182849e+00
+    8 -5.5853617515784052e+01  1.3539223737174332e+01 -6.3713599961688189e+01
+    9 -1.0311156651288640e+02 -3.6164116725708757e+00  3.5075828453521936e+01
+   10 -4.3826637468354527e+01 -1.5710289244173734e+02  1.3864307003008477e+02
+   11 -2.1622582834796196e+02 -3.3219826841101195e+02  1.4556774326995796e+02
+   12  7.1412702974492348e+01 -4.9974052650356612e+01  1.0723258124306223e+01
+   13  1.2983841333488790e+01  3.6226253549259608e+00 -1.7369216643277348e+01
+   14  2.1111361658245866e+02  4.1312473179030422e+02 -1.8177665169218727e+02
+   15  6.6205967662062449e+01  7.9562081373822039e+01 -9.6816806108613221e+01
+   16  7.8024062158787302e+01  3.4094331075850761e+01  5.9763314082458487e+00
+   17  1.7445214070241107e+01 -6.4435014330300476e+01  2.9813113022057500e+01
+   18  2.0800160412943211e-01  2.2891124106778022e+00  3.4660835897877700e+00
+   19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01
+   20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01
+   21 -1.3905969243613909e+00  9.2263911023596146e-01  2.4245678407761346e+00
+   22  1.3613731081665018e-01  8.4084293030416840e-02 -8.1025131035386821e-01
+   23  4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01
+   24  7.1694861345295280e-01 -2.3511767137443013e-01  8.0781359710835909e-01
+   25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00
+   26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01
+   27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
+   28  3.0509542011027740e-01  4.6221002204910822e-02  8.8498260667955922e-02
+   29  1.1311031171809240e+00  4.1894808967987129e-01  6.1703656720310460e-02
+run_energy: 1317.13142783318
+run_stress: ! |2-
+   1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02  1.1435865928680047e+02 -5.7664143378423546e+01
+run_forces: ! |2
+    1 -8.5717926119025947e+00 -4.3091412260618227e+01  1.3316006725249042e+02
+    2  3.1997674214676874e+01  1.3654655784189870e+01  6.2828676384712061e+00
+    3  5.5770382737530170e+01  1.1281783434187146e+02 -3.9721453377879095e+02
+    4 -1.1789680795379847e+02 -2.8447706749956993e+01  1.2952665428714013e+02
+    5 -1.1819996113850017e+01  5.0146666822935302e+00  3.2281792318776925e-02
+    6  1.0058447730534851e+02  2.4972369765865452e+01  1.1633752546321533e+02
+    7 -8.8848296871465919e+01 -2.4542246520962529e+01  4.1058609991775068e+00
+    8 -5.2109635323526945e+01  1.7483153474801384e+01 -6.4894524111023628e+01
+    9 -1.0299581329057062e+02 -3.0071901661917311e+00  3.4614355229661122e+01
+   10 -4.6248656852080643e+01 -1.5989736943052526e+02  1.3946110129960286e+02
+   11 -2.0744046131487352e+02 -3.1349391104875059e+02  1.3657355191843646e+02
+   12  7.1878446763226236e+01 -5.0535379590486308e+01  1.0860480569904183e+01
+   13  1.2656630660306188e+01  3.5801817290072018e+00 -1.6968929416398453e+01
+   14  2.0156828471782353e+02  3.9593474256507108e+02 -1.7304498843642651e+02
+   15  6.6938931982383480e+01  7.9950072669406069e+01 -9.7082424123877473e+01
+   16  7.9480812177410172e+01  3.5274424529763422e+01  6.1163506563185468e+00
+   17  1.6544041468715115e+01 -6.5589692620159624e+01  2.9781616838343403e+01
+   18  2.1267286099045599e-01  2.2942619216574771e+00  3.4659719272782654e+00
+   19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01
+   20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01
+   21 -1.3889998509458839e+00  9.1890355468961316e-01  2.4229472564481020e+00
+   22  1.3595436261854707e-01  8.5481963099478642e-02 -8.0999717836214991e-01
+   23  4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01
+   24  7.1594583142507817e-01 -2.3421203522820028e-01  8.0152300676926436e-01
+   25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00
+   26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01
+   27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01
+   28  3.0447869914249726e-01  4.5993592160623709e-02  8.8399467006803928e-02
+   29  1.1288622579925440e+00  4.1709427848592429e-01  6.1770301585805341e-02
+...
diff --git a/unittest/force-styles/tests/dihedral-class2.yaml b/unittest/force-styles/tests/dihedral-class2.yaml
new file mode 100644
index 0000000000..9ba2319072
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-class2.yaml
@@ -0,0 +1,87 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 8e-13
+prerequisites: ! |
+  atom full
+  dihedral class2
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: class2
+dihedral_coeff: ! |
+  *  75.0 169 45.0 10 24.0 40.0
+  *  mbt  75 42 31 5.2
+  *  ebt  75 42 31 75 42 31 1.4 1.4
+  *  at   75 42 31 75 42 31 120 50
+  *  aat  75 120 160
+  *  bb13 75 1.4 1.4
+extract: ! ""
+natoms: 29
+init_energy: 3355.00747173759
+init_stress: ! |2-
+   2.1875123407705587e+01 -7.3463171958190321e+02  7.0422332087828568e+02 -2.0890942199873339e+02 -3.6451752675970380e+02  1.3400265327626121e+02
+init_forces: ! |2
+    1 -1.0952511200405197e+03  6.4823297173207970e+02 -4.4760954488358391e+02
+    2  9.0092068008499132e+02 -3.6118332267415013e+02  3.5713667026397326e+02
+    3 -7.7532838532500693e+02 -1.2468325260439517e+03  3.8359187812682325e+02
+    4  1.2904186368708332e+02  2.2136621866894416e+02 -1.4642984375119335e+02
+    5  5.9556699584425348e+02  1.5024609743159468e+02  2.2329142626092334e+02
+    6  7.3251103695180063e+02  1.1448501937143062e+03 -3.0258310893753855e+02
+    7 -5.6987565445561142e+02 -6.9068345660300258e+02  1.5974567786362655e+02
+    8  2.3172356712469091e+03  1.7621991394557467e+03 -1.0823598208966904e+02
+    9 -1.0665980086873585e+03 -9.7028318259088303e+02  4.0830286870801143e+02
+   10 -1.1831159209684265e+03 -1.2136533632807443e+03  1.0278790875590396e+03
+   11 -6.8651636455995185e+02  9.1292605610303031e+02 -5.0138124218536382e+02
+   12  9.4590221018670803e+01 -1.4167468342595586e+02 -3.9159227689650663e+02
+   13  1.7016834910937868e+02  3.5891736246788633e+02  8.2250630442549743e+02
+   14  5.6198417641541641e+02 -7.5542769524397647e+02 -2.9572420497952066e+02
+   15 -7.0833278096116078e+02  2.2547367398085970e+02 -6.9838585028829266e+02
+   16  9.0926990053407053e+02  1.5375356733249265e+02 -3.5329802202150256e+02
+   17 -3.2627065989453854e+02 -1.9822705102427648e+02 -1.3721383717472295e+02
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 3232.22368557986
+run_stress: ! |2-
+   3.4186200218682700e+01 -7.5351720154542477e+02  5.8894003293457865e+02 -1.4452761583493597e+02 -3.8479488337510423e+02  1.2221118941124658e+02
+run_forces: ! |2
+    1 -1.1114877010468704e+03  6.6412899312329989e+02 -4.8306781555357099e+02
+    2  9.0918809418895717e+02 -3.7552925375399423e+02  3.7963210720241710e+02
+    3 -7.4768553265259493e+02 -1.2526329500283782e+03  3.9165439571062751e+02
+    4  1.1598833343613694e+02  2.0353476227252435e+02 -1.2759176729615673e+02
+    5  5.9446880390197896e+02  1.5266302110358913e+02  2.1506481482921635e+02
+    6  7.6270375928437579e+02  1.1975511187402499e+03 -3.1848407740344737e+02
+    7 -5.6563612620259039e+02 -6.9106367799535462e+02  1.6626389201928362e+02
+    8  2.2261446006370847e+03  1.6471763697379154e+03 -5.9204553180719302e+01
+    9 -1.0508281810786864e+03 -9.5153190588270775e+02  3.6074532374710634e+02
+   10 -1.1002869875539902e+03 -1.1259097891078113e+03  9.9461497198463974e+02
+   11 -6.8671642743708378e+02  9.0225692086600691e+02 -4.6762764620034005e+02
+   12  8.0194355742839932e+01 -1.4025133105503551e+02 -4.1215700309601090e+02
+   13  1.6121978561368979e+02  3.6583968779424583e+02  8.2543084661182979e+02
+   14  5.6039463771180522e+02 -7.5245341384736207e+02 -2.8267617778550414e+02
+   15 -6.9314762831894063e+02  2.1107046433802870e+02 -6.8684015745129102e+02
+   16  8.5054295795981488e+02  1.2889703114277438e+02 -3.6104879490120936e+02
+   17 -3.0505674418592668e+02 -1.8374604744798970e+02 -1.3470835923687093e+02
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml b/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml
new file mode 100644
index 0000000000..69735c90a7
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral cosine/shift/exp
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: cosine/shift/exp
+dihedral_coeff: ! |
+  1  75 160 5.1
+  2  45 120 2.4
+  3  56 110 7.5
+  4  23 180 5.5
+  5  19  90 2.1
+extract: ! ""
+natoms: 29
+init_energy: -252.253036379603
+init_stress: ! |2-
+   1.2648173379127915e+01  9.8987186508472114e+00 -2.2546892029975140e+01 -4.8774048841283184e+00  2.3394385854749725e+01  8.0008046681362437e+00
+init_forces: ! |2
+    1 -2.1552264641323678e+01  9.3802303976266224e+00 -5.7580855394682011e+00
+    2  1.7542053448836405e+01 -9.0585245111022275e+00  8.5707996887760274e+00
+    3 -4.5368370292539865e+01  6.2901866813565608e+00 -1.8171838280442625e+01
+    4 -3.9437738551082751e+00 -4.2378540140894083e+00  3.8839120634338524e+00
+    5  3.0958932417316447e+01 -1.7216940826097481e+01  8.8151959108927258e-01
+    6  1.2935503074785331e+01  4.8389291078610510e+00  1.2199210336313424e+01
+    7  1.0262636687925307e+01  1.0876998682721958e+01 -1.7791589083223791e+00
+    8  1.8474452366832249e+01  1.9606544103980980e+01  6.2220353299406197e+00
+    9  1.7020916758045722e+01  1.2650017097294752e+01 -6.9250534440155018e+00
+   10 -6.9954140460001156e+01 -4.0784510598700408e+01 -7.4483410064839335e+00
+   11  9.9800939432401670e+00 -4.1410083603937675e-01 -2.2031105090375496e+00
+   12  6.9055058996213878e+00  2.5245282650526435e+00  1.4073615205210855e+01
+   13 -7.1665608596457320e-02 -1.6473434103906204e-01 -3.4575048440907352e-01
+   14  2.4318532883817405e+00 -3.3839834090561496e+00 -1.2032631916318084e+00
+   15 -8.5093986224928719e-01  2.8808607565855016e-01 -8.7054599213134165e-01
+   16  9.8383158994739350e+00  4.3782146730454237e+00 -1.9942921984521147e+00
+   17  5.3908909353600105e+00  4.4269134515255688e+00  8.6834733963048583e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: -252.29533087732
+run_stress: ! |2-
+   1.2679233523358512e+01  9.9049911944774891e+00 -2.2584224717836005e+01 -4.9222953229219746e+00  2.3439232765403958e+01  8.0455044326920557e+00
+run_forces: ! |2
+    1 -2.1681260602243135e+01  9.4640446498660182e+00 -5.8153660416206314e+00
+    2  1.7622228873435517e+01 -9.1203004442484552e+00  8.6207493217103508e+00
+    3 -4.5422186497022935e+01  6.2789238657259032e+00 -1.8158223155939911e+01
+    4 -3.9417660078991212e+00 -4.2340583918337522e+00  3.8803641977291665e+00
+    5  3.1033325732076925e+01 -1.7261278784796644e+01  8.6126955781857584e-01
+    6  1.3057761350645071e+01  5.0037796191582586e+00  1.2206425951334531e+01
+    7  1.0204581390079650e+01  1.0787383771900220e+01 -1.7693012874559422e+00
+    8  1.8495759477703640e+01  1.9607876365921989e+01  6.2445967454739897e+00
+    9  1.6979375388826224e+01  1.2610145808112222e+01 -6.9025331116309552e+00
+   10 -6.9958416307959141e+01 -4.0778006073824884e+01 -7.4878188339111018e+00
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+   12  6.8945633023312496e+00  2.5226410282917007e+00  1.4050126397293486e+01
+   13 -6.8568730429444003e-02 -1.5852707806876509e-01 -3.3190435067363921e-01
+   14  2.4388776536331709e+00 -3.3933646938491453e+00 -1.2019882913884326e+00
+   15 -8.5054571191848705e-01  2.8798818238768842e-01 -8.7036353952742662e-01
+   16  9.8265119994301369e+00  4.3670820826747221e+00 -1.9950230823005020e+00
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-fourier.yaml b/unittest/force-styles/tests/dihedral-fourier.yaml
new file mode 100644
index 0000000000..b2e9dffad2
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-fourier.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral fourier
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: fourier
+dihedral_coeff: ! |
+  1  1 75 1 120
+  2  2 75 1 120 42 2 140
+  3  3 75 1 120 42 2 140 35 1 160
+  4  4 75 1 120 42 2 140 35 2 160 21 2 110
+  5  5 75 1 120 42 2 140 35 2 160 21 2 110 10 2 20
+extract: ! ""
+natoms: 29
+init_energy: 4237.11651056645
+init_stress: ! |-
+  -1.3707440529302690e+02 -1.1775005714687839e+02  2.5482446243990526e+02 -6.0912155352783621e+01 -5.1858430299845004e+01  6.0101035915715130e+01
+init_forces: ! |2
+    1  1.2746097289536124e+01  1.7790368163729774e+01 -6.0266215656413465e+01
+    2 -1.1610373332641466e+01  5.9954697848533023e+00 -5.6726645165123202e+00
+    3 -3.0005227165688689e+02 -4.9050080271628303e+02  3.9338967778175328e+02
+    4  2.2841720862146582e+02  2.7139158135197215e+02 -2.1470031526034018e+02
+    5  8.8728374601790705e+00  5.0910313257182963e+01  1.7059542215878547e+01
+    6 -1.7146773646607862e+01  5.7418005757422108e+01 -1.2055217754071802e+02
+    7 -1.3811348109784333e+01 -1.6092405824046040e+01  2.6858660625110637e+00
+    8  2.7655221748363908e+02  2.5865412863270615e+02  5.0126271505349962e+01
+    9 -7.2800478794159957e+01 -8.5596953503127224e+01  3.7283780582768628e+01
+   10 -2.4238052366585617e+02 -2.5593760501061624e+01 -9.7931335578075107e+01
+   11  1.0347877593619343e+01 -4.9780495945302690e+01  2.7793211018332766e+01
+   12 -6.7005988611830034e+00  1.4693253477499198e+01  1.1054970688694432e+01
+   13  5.9402228888983188e+00  1.3654509078936314e+01  2.8658585080877884e+01
+   14  5.1102705146276143e+01 -7.1110665762227086e+01 -2.5285244134215667e+01
+   15 -2.2979041686027728e+01  7.7795649674038003e+00 -2.3508491645829253e+01
+   16  2.7292929150263575e+01 -1.3982140480955508e+01 -3.0800243561758844e+01
+   17  6.6209314119270019e+01  5.4370030261297515e+01  1.0664782957696374e+01
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+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 4233.36580637715
+run_stress: ! |-
+  -1.3658608701216593e+02 -1.1640355380892572e+02  2.5298964082109160e+02 -5.9498600086177774e+01 -5.3758494802170190e+01  5.9305904454019270e+01
+run_forces: ! |2
+    1  1.2656448076133628e+01  1.7635520324005068e+01 -6.0006796640617665e+01
+    2 -1.1573163528233266e+01  5.9836034352265699e+00 -5.6594485084542114e+00
+    3 -2.9941157363456563e+02 -4.8872262595805654e+02  3.9031433907767348e+02
+    4  2.2905499925998637e+02  2.7059530582038133e+02 -2.1229559164622748e+02
+    5  8.1750794627657726e+00  5.0657842720903609e+01  1.6780715006767107e+01
+    6 -1.7443005461507592e+01  5.7218771827645256e+01 -1.2012649417671597e+02
+    7 -1.3525119390116430e+01 -1.6087558115506980e+01  2.7080662413770291e+00
+    8  2.7459081991569656e+02  2.5647694865384881e+02  5.0613483765327558e+01
+    9 -7.2124239500896806e+01 -8.4574727373775019e+01  3.6604250699658223e+01
+   10 -2.4164669112795698e+02 -2.5230852547950050e+01 -9.7455774332284349e+01
+   11  1.0412773068661206e+01 -4.9306338476077684e+01  2.7538061026160925e+01
+   12 -6.0804141958446536e+00  1.4416738345165744e+01  1.1575195905170951e+01
+   13  5.8163363064274805e+00  1.3466130968991664e+01  2.8195551304909998e+01
+   14  5.0845396842328462e+01 -7.0714301419334163e+01 -2.4989421719429810e+01
+   15 -2.3126568730718233e+01  7.8313348391903830e+00 -2.3688838429532481e+01
+   16  2.6928856175808562e+01 -1.4197456731253766e+01 -3.0770505097537921e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-harmonic.yaml b/unittest/force-styles/tests/dihedral-harmonic.yaml
new file mode 100644
index 0000000000..4e8fa89118
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-harmonic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: harmonic
+dihedral_coeff: ! |
+  1  75.0 +1 2
+  2  45.0 -1 4
+  3  56.0 -1 2
+  4  23.0 +1 1
+  5  19.0 -1 3
+extract: ! ""
+natoms: 29
+init_energy: 789.17395858648
+init_stress: ! |-
+  -6.2042484436524219e+01  1.2714037725306221e+02 -6.5097892816538135e+01  2.6648135399224223e+01  1.3495574921305175e+02  1.6236422290928121e+02
+init_forces: ! |2
+    1 -2.1511698742845866e+01  4.0249060564855860e+01 -9.0013321196300495e+01
+    2 -8.1931697051663761e+00  4.2308632119002461e+00 -4.0030670619001576e+00
+    3  9.1213724359021342e+01 -1.3766351447039605e+02  8.1969246558440773e+01
+    4 -4.8202572898596316e+01 -8.0465316960733553e+00  6.4757081520864901e+01
+    5 -6.2252471689207432e+01  2.2804485244022331e+01 -5.3285277341381354e+00
+    6  9.1271091191895337e+01  1.3743691097166200e+02 -3.9344000137592637e+01
+    7 -4.7435622518386936e+01 -5.1206081255886986e+01  8.4101355581705430e+00
+    8  2.2568717344776448e+02  1.6221073825524249e+02  5.7667169753528370e+01
+    9 -2.0794865226210746e+00  5.0314964909952629e+00 -7.5468528100469179e-01
+   10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01
+   11  3.9909170606249432e+01  2.0810704935563001e+02 -1.3665198019985243e+02
+   12  6.2493704719337885e+01  7.0253447917427593e+01  1.9569964347346627e+02
+   13  2.9234925409867770e+01  6.7200938735330823e+01  1.4104379799580224e+02
+   14  7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01
+   15 -1.0059762933494233e+02  3.4057372960589944e+01 -1.0291545492293889e+02
+   16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01
+   17  1.7540250832933316e+02  1.4403773566652495e+02  2.8253270804136417e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 786.186635855008
+run_stress: ! |-
+  -6.1891690150881182e+01  1.2738938495389695e+02 -6.5497694803015833e+01  2.6197221636385819e+01  1.3475397071041999e+02  1.6145289649182780e+02
+run_forces: ! |2
+    1 -2.2302877929458532e+01  4.0672550312262075e+01 -9.0501596668366560e+01
+    2 -7.6795593796038659e+00  3.9696254383022342e+00 -3.7581780677357415e+00
+    3  9.2113038158654348e+01 -1.3743858583367683e+02  8.2424527694664079e+01
+    4 -4.8297128598674483e+01 -8.1171172512686596e+00  6.4789088490585272e+01
+    5 -6.2249945690217793e+01  2.2813353689490402e+01 -5.3758961093281030e+00
+    6  9.1082266628006465e+01  1.3760435354837995e+02 -3.9497610280357797e+01
+    7 -4.6896902011280687e+01 -5.0626904069869454e+01  8.3785410081476979e+00
+    8  2.2272760695742204e+02  1.5895499756012089e+02  5.7194518287049874e+01
+    9 -1.3424389406805730e+00  5.5961120716834856e+00 -1.0522843139661155e+00
+   10 -4.0569661830987485e+02 -4.7090645706702168e+02 -9.7628440388580174e+01
+   11  4.2260633810406503e+01  2.0874271156158215e+02 -1.3676519733514763e+02
+   12  6.2351939715965052e+01  6.8740733618467218e+01  1.9368291702263934e+02
+   13  2.9034913938879313e+01  6.7392732937882698e+01  1.4128237950589556e+02
+   14  7.1584708215786904e+01 -9.9391162196277406e+01 -3.5112483074387470e+01
+   15 -1.0011391208839508e+02  3.3797184010534480e+01 -1.0280672267359482e+02
+   16 -9.3370884293886093e+01 -1.2693997516553819e+02 -6.3467167983741767e+01
+   17  1.7679515981695124e+02  1.4513584683494673e+02  2.8213604886224289e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-helix.yaml b/unittest/force-styles/tests/dihedral-helix.yaml
new file mode 100644
index 0000000000..992916d8ab
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-helix.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 4e-13
+prerequisites: ! |
+  atom full
+  dihedral helix
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: helix
+dihedral_coeff: ! |
+  1  75 60 42
+  2  45 20 75
+  3  56 10 32
+  4  23 80 61
+  5  19 90 13
+extract: ! ""
+natoms: 29
+init_energy: 4634.43654570767
+init_stress: ! |-
+  -8.0823732518007063e+01  9.9479187244686372e+01 -1.8655454726675949e+01  3.1101576556766464e+01  7.4461883645297817e+01  4.1747530138691431e+01
+init_forces: ! |2
+    1  1.5382329638267035e+02 -8.7367671314025870e+01  9.6804569946208261e+01
+    2 -1.1019792518885538e+02  5.6905003129041866e+01 -5.3841150676408077e+01
+    3  2.3246539083975540e+02  4.0296299562627843e+02 -1.1393686865859719e+02
+    4  3.1568060813146815e+01  7.2317480245219112e+00 -4.1634456256848267e+01
+    5  6.2738188559800125e+00 -1.7156050770489149e+00  7.1235927088545736e-01
+    6 -1.0269680933720128e+03 -1.1690454281502080e+03  2.1661954258810474e+02
+    7  4.5805034065516077e+02  4.9842112368971334e+02 -8.2004595690709891e+01
+    8 -5.7825681205863634e+02 -3.5494272038879524e+02 -3.0370616059225443e+02
+    9  4.4268140801703601e+02  4.4489087402560148e+02 -2.0831276526993508e+02
+   10 -8.7951164139994106e+01  1.0636363540938811e+02 -5.4515993120398562e+01
+   11  7.1220902371740760e+02 -3.3016873225873167e+02  2.5993521030531866e+01
+   12 -1.7787675730154284e+01  1.3423193485792939e+02  1.6661355844612928e+02
+   13 -1.3886141645948561e+02 -3.1919416278193785e+02 -6.6993643041455698e+02
+   14 -3.7790416886453352e+02  5.2586290618778116e+02  1.8698421427449404e+02
+   15  4.7485173910262199e+02 -1.6076127127963423e+02  4.8579258849115138e+02
+   16 -2.4610027154189740e+02  1.8711434954391689e+02  3.3675371434963506e+02
+   17  7.2104448971790220e+01  5.9211020756208853e+01  1.1614352282568388e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 4604.29767615419
+run_stress: ! |-
+  -7.9493088618049043e+01  1.0569468868590617e+02 -2.6201600067857370e+01  4.3225252542366661e+01  6.6510401367367706e+01  3.7958321007398133e+01
+run_forces: ! |2
+    1  1.5239538662222483e+02 -8.5304318790181981e+01  9.1857296044358804e+01
+    2 -1.0967028219095423e+02  5.6694684619133220e+01 -5.3333029655051035e+01
+    3  2.4083923292691799e+02  4.0545658790486630e+02 -1.0928376525899010e+02
+    4  2.9004572124849197e+01  3.3433497097463150e+00 -3.9484083494241339e+01
+    5  5.4495253574218356e+00 -2.3234784690594568e+00  3.6744082833339320e-01
+    6 -1.0416416920207600e+03 -1.1728713553808166e+03  2.1517006495886761e+02
+    7  4.6730984467782685e+02  5.0224210584028452e+02 -7.9280667353675966e+01
+    8 -5.6864896514161364e+02 -3.4977436236350320e+02 -3.0403472535369667e+02
+    9  4.3781190409126589e+02  4.4179927003638215e+02 -2.1089303274257958e+02
+   10 -8.5863568189987490e+01  1.0020124487504943e+02 -6.5522998341248922e+01
+   11  7.1073054117197967e+02 -3.3058374406671203e+02  3.2522201110837969e+01
+   12 -2.4832249967654064e+01  1.3872033356079328e+02  1.6239068437785096e+02
+   13 -1.4153451065060841e+02 -3.1548547899029609e+02 -6.6874565279275259e+02
+   14 -3.7582648536581155e+02  5.2528558881481820e+02  1.8878887552977594e+02
+   15  4.8083127351494102e+02 -1.6542050766651528e+02  4.8868255420903807e+02
+   16 -2.5031689931311919e+02  1.8736345330256745e+02  3.3892450313503065e+02
+   17  7.3962372353081548e+01  6.0656627063443544e+01  1.1874334798142684e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-hybrid.yaml b/unittest/force-styles/tests/dihedral-hybrid.yaml
new file mode 100644
index 0000000000..4826754536
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-hybrid.yaml
@@ -0,0 +1,87 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 20:43:34 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral harmonic
+  dihedral opls
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: hybrid harmonic opls
+dihedral_coeff: ! |
+  1  harmonic 75.0 +1 2
+  2  harmonic 45.0 -1 4
+  3  opls 56 10 32 84
+  4  opls 23 80 61 83
+  5  opls 19 90 13 15
+extract: ! ""
+natoms: 29
+init_energy: 1501.66406241746
+init_stress: ! |-
+  -2.4645376253219257e+02  2.3613233899749815e+01  2.2284052863244389e+02 -1.0599361078821747e+02  1.5465939277742063e+02  2.1207702997596056e+02
+init_forces: ! |2
+    1  1.4485898476422688e+02 -4.5669120902309771e+01 -8.7100920472046255e+00
+    2 -1.3855214618931836e+02  7.1546812691134122e+01 -6.7694622804688365e+01
+    3  6.5964354373895731e+01 -2.7120798820857840e+02  5.7779867477146780e+01
+    4  3.8353068558669833e+01  1.2204757513167141e+02 -5.8324764485431615e+00
+    5 -3.7665970146318045e+01  1.7971807362873875e+02  4.6710944552079511e+01
+    6 -1.7267806226531070e+02 -1.4225589912924301e+02  2.2077313521312504e+01
+    7 -3.7144952722106751e+01 -3.8425708934662325e+01  6.2505576173423023e+00
+    8  5.2208543487497695e+02  4.6179315154002813e+02 -1.5460707336634505e+02
+    9 -2.0849607802277379e+02 -1.7315826143535537e+02  8.9258128356805344e+01
+   10 -6.3617202713506140e+02 -6.2240030689383138e+02 -1.4760361206040028e+02
+   11  2.5886970042458915e+02  1.5666256285978619e+02 -1.5917139508413430e+02
+   12  4.2729200582282026e+01  1.3521565741148760e+02  2.5947570019542530e+02
+   13 -9.3214628811766573e+00 -2.1426805343932180e+01 -4.4971365899031198e+01
+   14 -8.9873999491195278e+00  1.2506187138703197e+01  4.4468996542326877e+00
+   15  2.2596508786687970e+01 -7.6500582811265403e+00  2.3117144974751533e+01
+   16 -1.3401658013513540e+01  4.5597188897388733e+01  5.2580299101894475e+01
+   17  1.6696250495937039e+02  1.3710693983010100e+02  2.6893782259356598e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 1495.65001965091
+run_stress: ! |-
+  -2.4383465439885845e+02  2.5649599381834832e+01  2.1818505501701961e+02 -1.0616938394760371e+02  1.5358337500265804e+02  2.1056893001808325e+02
+run_forces: ! |2
+    1  1.4397575702511341e+02 -4.5331119446881701e+01 -9.1122967211867660e+00
+    2 -1.3764123886019212e+02  7.1062183101822228e+01 -6.6967960649665798e+01
+    3  6.7085675178242056e+01 -2.6933932441988645e+02  5.4616974104117872e+01
+    4  3.6908108135605985e+01  1.2125433276949988e+02 -3.9610937280282741e+00
+    5 -3.7050315406580609e+01  1.7986384304333143e+02  4.6504988994828153e+01
+    6 -1.6439068516180080e+02 -1.3508359739557659e+02  2.0551321088938856e+01
+    7 -3.6875480266122125e+01 -3.8594365820736940e+01  6.2927149422567155e+00
+    8  4.9895893276330048e+02  4.4194751828933101e+02 -1.4833194600243888e+02
+    9 -2.0282594711246924e+02 -1.7015693059626273e+02  8.5956679467201681e+01
+   10 -6.3121339395976145e+02 -6.1281424455658635e+02 -1.4607947541321980e+02
+   11  2.6261030068321173e+02  1.5729875558190750e+02 -1.5871767602077460e+02
+   12  4.2642412010734539e+01  1.3415403646699093e+02  2.5857538812174545e+02
+   13 -9.3211564144894474e+00 -2.1403608395474237e+01 -4.5071336492666035e+01
+   14 -9.4170480596117798e+00  1.3082488091561686e+01  4.6355646706629088e+00
+   15  2.2722879492421981e+01 -7.7075345088958080e+00  2.3305867532534780e+01
+   16 -1.6645135391836931e+01  4.1502173593178441e+01  5.0575052872103598e+01
+   17  1.7047633534423403e+02  1.4026539420267756e+02  2.7227233233590255e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-multi_harmonic.yaml b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml
new file mode 100644
index 0000000000..60ce4d574f
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral multi/harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: multi/harmonic
+dihedral_coeff: ! |
+  1  75 60 42 23 91
+  2  45 20 75 52 24
+  3  56 10 32 84 52
+  4  23 80 61 83 74
+  5  19 90 13 15 58
+extract: ! ""
+natoms: 29
+init_energy: 2854.98573165667
+init_stress: ! |2-
+   1.5681915450818258e+02  1.8843677355938829e+02 -3.4525592806757135e+02  1.8730498639126836e+02  3.9598161309144100e+00 -4.8403883145099769e+01
+init_forces: ! |2
+    1  1.3738709657144352e+02 -8.1922817594424572e+01  9.7075104799546850e+01
+    2 -1.0659916463476705e+02  5.5046642545209522e+01 -5.2082847070338147e+01
+    3  1.5886334395918402e+02  2.5338186929832096e+02 -1.6850515833682286e+02
+    4 -9.5225444536502579e+01 -1.1265598934657196e+02  8.9698661383677717e+01
+    5 -1.2852852144878329e+02 -9.0809475595387653e+01 -5.2501247333692461e+01
+    6  4.9246759553241205e+01 -1.8277982378705346e+01  7.0990893782854002e+01
+    7  7.4663926284829870e+01  8.0704027294328569e+01 -1.3258721042376479e+01
+    8 -5.7664771790647706e+02 -5.3918019517298592e+02  1.5396929378643614e+02
+    9  2.9901970531305994e+02  2.8758255690187787e+02 -1.3756295870594514e+02
+   10  4.5524976502054687e+02  4.2063419413217622e+02 -1.3246733864751559e+02
+   11 -8.1758898081829770e+01 -1.4048792663689201e+02  1.0573752188920433e+02
+   12  1.3599907767871962e+01 -1.1383028650554325e+01  4.1418406115814665e+00
+   13 -2.8222212138596170e+00 -6.4873062691689682e+00 -1.3615796627027152e+01
+   14 -3.5095181390137633e+01  4.8835804416914783e+01  1.7364838648837505e+01
+   15  3.4824444714752772e+01 -1.1789831526216862e+01  3.5626819378860084e+01
+   16 -2.0052943268182560e+02 -1.3676403262886782e+02 -5.3118534908764730e+00
+   17  4.3516327092523319e+00  3.5734912109474788e+00  7.0094697359617353e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 2849.07207400097
+run_stress: ! |2-
+   1.6000445937817227e+02  1.9195362353354110e+02 -3.5195808291171227e+02  1.9139433603598457e+02  1.5540720550179767e+00 -4.9876733950141848e+01
+run_forces: ! |2
+    1  1.3690524660841163e+02 -8.1763135128653829e+01  9.6470097213552307e+01
+    2 -1.0625167472058520e+02  5.4933080224948007e+01 -5.1680471871853584e+01
+    3  1.5673974552236709e+02  2.5097042976431126e+02 -1.6860187704443382e+02
+    4 -9.5460708012333725e+01 -1.1311361496535775e+02  9.0478655531755578e+01
+    5 -1.2825502974007455e+02 -9.0458764515265173e+01 -5.2676495841154534e+01
+    6  6.3049547051303456e+01 -4.3984759358165917e+00  6.7752322411553308e+01
+    7  7.2063814036924853e+01  7.7736010485627787e+01 -1.2790559661004870e+01
+    8 -5.9873994171892593e+02 -5.6106760521575166e+02  1.6173242713877039e+02
+    9  3.0322958895200122e+02  2.9158961031453970e+02 -1.4193327505162301e+02
+   10  4.6742911058701714e+02  4.3476296748266782e+02 -1.3368162420202023e+02
+   11 -8.2306796650785643e+01 -1.4192288611323806e+02  1.0746321420675316e+02
+   12  1.3859227344215885e+01 -1.1441899351494421e+01  4.4569325586518920e+00
+   13 -2.7707098933678509e+00 -6.4032868562592995e+00 -1.3395365036245792e+01
+   14 -3.5084705415423898e+01  4.8852109825670325e+01  1.7330779402092446e+01
+   15  3.4829566930810564e+01 -1.1798517720623494e+01  3.5597334528573512e+01
+   16 -2.0666495176453031e+02 -1.4254747520758420e+02 -7.7166962667997083e+00
+   17  7.4286708829750996e+00  6.0714529122795415e+00  1.1946019834330359e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-nharmonic.yaml b/unittest/force-styles/tests/dihedral-nharmonic.yaml
new file mode 100644
index 0000000000..b3101ff379
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-nharmonic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral nharmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: nharmonic
+dihedral_coeff: ! |
+  1  1 75
+  2  2 75 42
+  3  3 75 42 35
+  4  4 75 42 35 21
+  5  5 75 42 35 21 10
+extract: ! ""
+natoms: 29
+init_energy: 2981.00073511673
+init_stress: ! |2-
+   9.7597564011001154e+01  5.1552482481468100e+00 -1.0275281225914760e+02  1.8493829126960399e+01 -2.0812476993720594e+01 -1.8522149185389509e+01
+init_forces: ! |2
+    1 -2.2513291756353219e+01  4.7119202966322113e+00  7.8626223248943488e+00
+    2  1.6503301622376316e+01 -8.5221244306678052e+00  8.0632802095482496e+00
+    3  1.6036976766592576e+02  1.6287909459293988e+02 -7.5360356553197050e+01
+    4 -5.5774232874990290e+01 -5.3058913648795475e+01  5.7643742847181294e+01
+    5 -5.5693897474981654e+01 -4.6866567575987339e+01 -2.5012126373852766e+01
+    6 -1.4807705653098827e+02 -1.7439629259562869e+02  4.3508953332564516e+01
+    7  5.7230190824331977e+01  6.2118378860762746e+01 -1.0214660840095114e+01
+    8 -4.9646451985301219e+01 -1.6916018705669373e+01 -4.3263724045252935e+01
+    9  5.6208167529396206e+01  5.1711293643508995e+01 -2.5287150384768847e+01
+   10  3.0991849000677316e+01  7.1919803329260148e+01  6.0749104476882920e+01
+   11  4.5844405619977813e+01 -3.2881788637711445e+01  8.7606207362048369e+00
+   12  1.1196936677514067e+01 -5.1163625458728184e+01 -5.6831813719102982e+01
+   13 -5.9988298526181154e+00 -1.3789226131337799e+01 -2.8941334177588317e+01
+   14 -4.7822307931026252e+01  6.6545912697330365e+01  2.3662127623898343e+01
+   15  4.0718083591203595e+01 -1.3785125636399199e+01  4.1656250988047944e+01
+   16 -2.7739760389786966e+01 -3.7464205631044081e+00  1.3938205295403176e+01
+   17 -5.7968737353570745e+00 -4.7603000364046579e+00 -9.3374174076756766e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 2980.50579322915
+run_stress: ! |2-
+   9.7895434490619337e+01  5.4213709524395828e+00 -1.0331680544305857e+02  1.8675877873066675e+01 -2.0991434453341569e+01 -1.8585983190992422e+01
+run_forces: ! |2
+    1 -2.2591052968690096e+01  4.7210385354547846e+00  7.9294392105535936e+00
+    2  1.6498095517116187e+01 -8.5356068598615717e+00  8.0720766878856693e+00
+    3  1.6108997640769729e+02  1.6342942942760337e+02 -7.5708178587991824e+01
+    4 -5.5915690600613786e+01 -5.3286178349242775e+01  5.7920314335763067e+01
+    5 -5.5815960140690187e+01 -4.6852076880395700e+01 -2.5129655662229876e+01
+    6 -1.4887539913047536e+02 -1.7507990917559269e+02  4.3681610088691990e+01
+    7  5.7525784565224839e+01  6.2341547610308091e+01 -1.0221945594991276e+01
+    8 -4.9834734857855565e+01 -1.7115522841200708e+01 -4.3399122618009173e+01
+    9  5.6179010600229461e+01  5.1726594605296690e+01 -2.5317658955721360e+01
+   10  3.1482397830029917e+01  7.2536730495593062e+01  6.0942772446916798e+01
+   11  4.5792301818163743e+01 -3.2904155663801774e+01  8.8203497710706404e+00
+   12  1.1154082762390011e+01 -5.1190045193979515e+01 -5.6802626362359284e+01
+   13 -5.9632993131627696e+00 -1.3785699614683910e+01 -2.8834090735086761e+01
+   14 -4.7767992294731812e+01  6.6549040073025040e+01  2.3624991066144862e+01
+   15  4.0707922113447012e+01 -1.3798576461581593e+01  4.1602789182915110e+01
+   16 -2.8021580173481375e+01 -4.1280758811589067e+00  1.3726590420250155e+01
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+...
diff --git a/unittest/force-styles/tests/dihedral-opls.yaml b/unittest/force-styles/tests/dihedral-opls.yaml
new file mode 100644
index 0000000000..3b0c897d68
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-opls.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral opls
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: opls
+dihedral_coeff: ! |
+  1  75 60 42 23
+  2  45 20 75 52
+  3  56 10 32 84
+  4  23 80 61 83
+  5  19 90 13 15
+extract: ! ""
+natoms: 29
+init_energy: 2260.68345252858
+init_stress: ! |-
+  -3.2511829957222659e+02 -2.5747791683620072e+01  3.5086609125584744e+02 -1.7284868467618747e+02  2.1513133474621105e+02  1.2517993158427078e+02
+init_forces: ! |2
+    1  3.8418843300789013e+02 -2.0215855127626560e+02  1.9798867612265633e+02
+    2 -2.9487545045054014e+02  1.5227045701458118e+02 -1.4407198258290703e+02
+    3 -9.8281517150962827e+01 -1.6227125420394071e+02 -6.7942361484037406e+01
+    4  1.0637245492200609e+02  1.3269987633301724e+02 -9.7489660444067837e+01
+    5 -3.7665970146318045e+01  1.7971807362873875e+02  4.6710944552079511e+01
+    6  1.1702706522755878e+02  8.6982608420528493e+01  3.1913126533391559e+01
+    7 -7.7554238578063618e+01 -8.2420107806847682e+01  1.3489747654226816e+01
+    8  9.1569783748212430e+00 -4.0548521525557376e+01 -1.0326672032405810e+01
+    9 -1.7725494652391845e+02 -1.4026459257463597e+02  7.4192724911953562e+01
+   10 -4.1110104786839429e+02 -2.5073752258808298e+02 -1.5153435376208625e+02
+   11  2.5176689706800320e+02  6.4942280703724947e+01 -1.0152404897547778e+02
+   12  5.0683700189254068e+01  5.3499935743815783e+01  1.5370438642303918e+02
+   13 -9.3214628811766573e+00 -2.1426805343932180e+01 -4.4971365899031198e+01
+   14 -3.2894997260227250e+01  4.5774194315657610e+01  1.6276203659637716e+01
+   15  2.2596508786687970e+01 -7.6500582811265403e+00  2.3117144974751533e+01
+   16  1.2469191655312414e+01  3.9926824651176759e+01  3.0718477775528918e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 2256.24323239172
+run_stress: ! |-
+  -3.2088111205783395e+02 -2.5173179880186485e+01  3.4605429193802195e+02 -1.7344996511494091e+02  2.1594264221200305e+02  1.2609209164416541e+02
+run_forces: ! |2
+    1  3.8221543296352581e+02 -2.0141948919000066e+02  1.9557532679638945e+02
+    2 -2.9287695305319323e+02  1.5117733528609159e+02 -1.4124998061827318e+02
+    3 -9.6968901157768613e+01 -1.6021972846441955e+02 -7.1973012575105997e+01
+    4  1.0455346745780875e+02  1.3193080713496886e+02 -9.4604433863044719e+01
+    5 -3.6711061261645170e+01  1.7985412946903816e+02  4.6622409203885653e+01
+    6  1.1487205026090723e+02  8.2985262131686909e+01  3.2425068981410632e+01
+    7 -7.6158592387354744e+01 -8.0468484105613015e+01  1.3255468327869348e+01
+    8  6.8336233635044792e+00 -4.1069837122711107e+01 -9.2791833285164600e+00
+    9 -1.7541465338683531e+02 -1.3916262246574487e+02  7.2948347484376768e+01
+   10 -4.1175393396497520e+02 -2.5092469444234629e+02 -1.5026151846272987e+02
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+   12  5.0514163619643369e+01  5.3693737562222708e+01  1.5397975467197989e+02
+   13 -9.3356957620871128e+00 -2.1480978772005329e+01 -4.5135381377713500e+01
+   14 -3.2924384373551227e+01  4.5813164716459632e+01  1.6248139979025197e+01
+   15  2.2683225187118740e+01 -7.6931274678125519e+00  2.3250324273162178e+01
+   16  1.0385303766648718e+01  3.7834438086310726e+01  2.9952789739539185e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-quadratic.yaml b/unittest/force-styles/tests/dihedral-quadratic.yaml
new file mode 100644
index 0000000000..c03382dc22
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-quadratic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:38 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral quadratic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: quadratic
+dihedral_coeff: ! |
+  1  75  80
+  2  45  90
+  3  25 100
+  4  35 110
+  5  85 120
+extract: ! ""
+natoms: 29
+init_energy: 6216.3143470666
+init_stress: ! |2-
+   6.9779660668723466e+01 -3.5532909094858701e+02  2.8554943027986320e+02 -4.9195840209475091e+02  7.3625341259057109e+02 -5.7010808043243844e+02
+init_forces: ! |2
+    1  4.2330351198219410e+02 -3.2157263606983582e+02  4.8778446156448956e+02
+    2 -2.4731144590894337e+02  1.2770892536477226e+02 -1.2083288138468879e+02
+    3 -7.8939273526109889e+02  7.0450732881259448e+00 -5.2024350705025233e+02
+    4  1.1820902510544397e+02 -2.2739138675734630e+01 -1.7558731859455980e+02
+    5  3.0369134495339995e+02  1.6621679527137749e+02  1.0950010087265598e+02
+    6  5.3094552802676981e+02  4.1513822725059362e+02  1.6474930951841779e+02
+    7 -2.2028979466774942e+02 -2.3907831487255675e+02  3.9312736084302557e+01
+    8  7.8491627811935388e+01  1.9735852288549398e+02 -5.2192413944442262e+02
+    9 -2.8367449741415754e+02 -2.8350394814708659e+02  1.3310271596792248e+02
+   10 -4.8781250510817031e+01 -1.0212176931805116e+02  8.8424441377470021e+02
+   11  2.0944884829071029e+01  2.1822885786540940e+02 -1.3815486499448144e+02
+   12  3.8244902894578240e+02 -7.6125709989502195e+02 -5.1943097774583589e+02
+   13  5.0397372105344857e+01  1.1584605289021295e+02  2.4314194994820485e+02
+   14 -3.2177811487291126e+02  4.4776212748092655e+02  1.5921345393203961e+02
+   15 -1.2952882986009081e+02  4.3852043998034915e+01 -1.3251324647326337e+02
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 6196.72060735877
+run_stress: ! |2-
+   7.0261972144691427e+01 -3.5373405634218659e+02  2.8347208419750029e+02 -4.8865483402926805e+02  7.2876073597774234e+02 -5.6606999011775088e+02
+run_forces: ! |2
+    1  4.2048805036280135e+02 -3.2098883336228914e+02  4.8133144294258966e+02
+    2 -2.4638508167332805e+02  1.2771427799183493e+02 -1.1845857169474056e+02
+    3 -7.8090653128164217e+02  7.7347653120906923e+00 -5.1089110800733431e+02
+    4  1.1828653714235912e+02 -2.3836151757910606e+01 -1.7502245420136003e+02
+    5  3.0116800952549943e+02  1.6644824943256549e+02  1.0724428776328493e+02
+    6  5.2331235440479884e+02  4.1190555250658440e+02  1.6106037061688073e+02
+    7 -2.1738257230469571e+02 -2.3702803403246628e+02  3.9820689089564297e+01
+    8  7.7945242814964388e+01  1.9436339870992802e+02 -5.1831375505772166e+02
+    9 -2.8274735843011172e+02 -2.8181035502307088e+02  1.3037631882953369e+02
+   10 -4.9156603181203891e+01 -9.9440732966891247e+01  8.8031773533285389e+02
+   11  2.1802748924420044e+01  2.1742855576365230e+02 -1.3687149147206901e+02
+   12  3.7798592499807688e+02 -7.6110435443270001e+02 -5.1897593040591187e+02
+   13  4.9125595068401822e+01  1.1632903508964128e+02  2.4001894504147648e+02
+   14 -3.1754978564411869e+02  4.4690923754437381e+02  1.6101841542472408e+02
+   15 -1.2826093316555171e+02  4.3110002165735139e+01 -1.3123185051917795e+02
+   16  6.5989015641509909e+01 -6.2103984719981298e+01 -1.0207004280125696e+02
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+...
diff --git a/unittest/force-styles/tests/dihedral-zero.yaml b/unittest/force-styles/tests/dihedral-zero.yaml
new file mode 100644
index 0000000000..2573cf7501
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-zero.yaml
@@ -0,0 +1,82 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 18:38:39 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral zero
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: zero
+dihedral_coeff: ! |
+  *
+extract: ! ""
+natoms: 29
+init_energy: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+...
diff --git a/unittest/force-styles/tests/fix-timestep-momentum.yaml b/unittest/force-styles/tests/fix-timestep-momentum.yaml
index 884c71785d..96a3e9d4bb 100644
--- a/unittest/force-styles/tests/fix-timestep-momentum.yaml
+++ b/unittest/force-styles/tests/fix-timestep-momentum.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 24 Aug 2020
 date_generated: Tue Sep 15 09:44:40 202
-epsilon: 4e-14
+epsilon: 5e-14
 prerequisites: ! |
   atom full
   fix momentum
diff --git a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml
index d4f77f596c..8716de39de 100644
--- a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml
+++ b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 24 Aug 2020
 date_generated: Tue Sep 15 09:44:43 202
-epsilon: 2e-14
+epsilon: 3e-14
 prerequisites: ! |
   atom full
   fix temp/csvr
diff --git a/unittest/force-styles/tests/improper-class2.yaml b/unittest/force-styles/tests/improper-class2.yaml
new file mode 100644
index 0000000000..a02d8276ad
--- /dev/null
+++ b/unittest/force-styles/tests/improper-class2.yaml
@@ -0,0 +1,84 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:14 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper class2
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: class2
+improper_coeff: ! |
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+  2  45.0  10
+  *  aa 75 42 31 125.4 130.01 115.06
+extract: ! ""
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diff --git a/unittest/force-styles/tests/improper-cossq.yaml b/unittest/force-styles/tests/improper-cossq.yaml
new file mode 100644
index 0000000000..a4043011a3
--- /dev/null
+++ b/unittest/force-styles/tests/improper-cossq.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:38:24 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper cossq
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: cossq
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 47.9012064519622
+init_stress: ! |-
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diff --git a/unittest/force-styles/tests/improper-cvff.yaml b/unittest/force-styles/tests/improper-cvff.yaml
new file mode 100644
index 0000000000..462b7e4427
--- /dev/null
+++ b/unittest/force-styles/tests/improper-cvff.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:14 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper cvff
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: cvff
+improper_coeff: ! |
+  1  75.0 -1 5
+  2  45.0 +1 2
+extract: ! ""
+natoms: 29
+init_energy: 89.3326668855358
+init_stress: ! |2-
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diff --git a/unittest/force-styles/tests/improper-distance.yaml b/unittest/force-styles/tests/improper-distance.yaml
new file mode 100644
index 0000000000..2de3d21c73
--- /dev/null
+++ b/unittest/force-styles/tests/improper-distance.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:14 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper distance
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: distance
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 0.0747454910197192
+init_stress: ! |-
+  -7.1626258371141380e-02 -6.6864359523888722e-02 -1.1321733383756704e-02 -6.9200372914993966e-02  2.8440344655334970e-02  2.7462143864170636e-02
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diff --git a/unittest/force-styles/tests/improper-distharm.yaml b/unittest/force-styles/tests/improper-distharm.yaml
new file mode 100644
index 0000000000..e07d02aace
--- /dev/null
+++ b/unittest/force-styles/tests/improper-distharm.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:14 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper distharm
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: distharm
+improper_coeff: ! |
+  1  75.0 5.5
+  2  45.0 6.2
+extract: ! ""
+natoms: 29
+init_energy: 3973.60160543212
+init_stress: ! |2-
+   1.1840727036793918e+01  1.1289853753674723e+01  1.7432289710119591e+00  1.1555189021102050e+01 -4.4774070829341710e+00 -4.3435896298765657e+00
+init_forces: ! |2
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+run_stress: ! |2-
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diff --git a/unittest/force-styles/tests/improper-fourier.yaml b/unittest/force-styles/tests/improper-fourier.yaml
new file mode 100644
index 0000000000..0a1b801656
--- /dev/null
+++ b/unittest/force-styles/tests/improper-fourier.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:15 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper fourier
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: fourier
+improper_coeff: ! |
+  1  75.0 0.9 0.2 0.3 1
+  2  45.0 0.5 0.1 0.8 0
+extract: ! ""
+natoms: 29
+init_energy: 376.79153906023
+init_stress: ! |2-
+   1.0624187547924073e+00  1.0206113657070901e+00 -2.0830301204995032e+00  1.0486115899411781e+00 -8.1208166417311556e-01 -8.4664058797741759e-01
+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-harmonic.yaml b/unittest/force-styles/tests/improper-harmonic.yaml
new file mode 100644
index 0000000000..5daaa0c509
--- /dev/null
+++ b/unittest/force-styles/tests/improper-harmonic.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:15 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: harmonic
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 369.340964796184
+init_stress: ! |2-
+   4.2200353970159981e+00  3.7101799973801128e+00 -7.9302153943075808e+00  4.0937388495186724e+00 -1.9761982391039652e+00 -3.2729597741471910e+00
+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-hybrid.yaml b/unittest/force-styles/tests/improper-hybrid.yaml
new file mode 100644
index 0000000000..0f00d56909
--- /dev/null
+++ b/unittest/force-styles/tests/improper-hybrid.yaml
@@ -0,0 +1,84 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 20:50:39 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper harmonic
+  improper umbrella
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: hybrid harmonic umbrella
+improper_coeff: ! |
+  1 umbrella  75.0 120.2
+  2 harmonic  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 154.104984286114
+init_stress: ! |2-
+   3.5812398303195279e+00  2.9556506659556878e+00 -6.5368904962744523e+00  3.3989946629488741e+00 -1.7306448874103899e+00 -3.0544949874314882e+00
+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-inversion_harmonic.yaml b/unittest/force-styles/tests/improper-inversion_harmonic.yaml
new file mode 100644
index 0000000000..3cabd4c74a
--- /dev/null
+++ b/unittest/force-styles/tests/improper-inversion_harmonic.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:15 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper inversion/harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: inversion/harmonic
+improper_coeff: ! |
+  1  75.0 0.1
+  2  45.0 1.0
+extract: ! ""
+natoms: 29
+init_energy: 0.352301150271594
+init_stress: ! |-
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diff --git a/unittest/force-styles/tests/improper-ring.yaml b/unittest/force-styles/tests/improper-ring.yaml
new file mode 100644
index 0000000000..fb2750e36c
--- /dev/null
+++ b/unittest/force-styles/tests/improper-ring.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:15 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper ring
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: ring
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 31535.2377170405
+init_stress: ! |-
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diff --git a/unittest/force-styles/tests/improper-sqdistharm.yaml b/unittest/force-styles/tests/improper-sqdistharm.yaml
new file mode 100644
index 0000000000..ed40f1340f
--- /dev/null
+++ b/unittest/force-styles/tests/improper-sqdistharm.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:15 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper sqdistharm
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: sqdistharm
+improper_coeff: ! |
+  1  75.0 5.5
+  2  45.0 6.2
+extract: ! ""
+natoms: 29
+init_energy: 3997.62616072489
+init_stress: ! |2-
+   8.8331084794471149e-01  8.2440317190202461e-01  1.3972148029707115e-01  8.5330491729171176e-01 -3.5090607165293775e-01 -3.3882109899026652e-01
+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-umbrella.yaml b/unittest/force-styles/tests/improper-umbrella.yaml
new file mode 100644
index 0000000000..85fa142b49
--- /dev/null
+++ b/unittest/force-styles/tests/improper-umbrella.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:15 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper umbrella
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: umbrella
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 120.517350302608
+init_stress: ! |2-
+   2.1450057027702318e-01  2.0615370183731152e-01 -4.2065427211433370e-01  2.1056696695589994e-01 -1.6180636745642774e-01 -1.7032228908699515e-01
+init_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3 -5.2700533802598715e-01 -5.6962783430288022e-01  8.8061897610235584e-02
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  4.6316011413846114e+00  4.7333019972392645e+00 -1.0973617459579506e+00
+    7 -5.8634607194216692e-01 -6.3233743629156669e-01  1.0383344595612556e-01
+    8 -8.6744372319406793e+00 -8.6216790023095449e+00  2.8059456141128507e+00
+    9  2.5345017125309544e+00  2.4975184151129270e+00 -1.1805815048127062e+00
+   10  2.6216857879932691e+00  2.5928238605518015e+00 -7.1989770690855515e-01
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 120.514295597906
+run_stress: ! |2-
+   2.1714787012179959e-01  2.0917208550038957e-01 -4.2631995562218900e-01  2.1344346192068486e-01 -1.6315541446960830e-01 -1.7170717562954185e-01
+run_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3 -5.9277911840046704e-01 -6.4055100624086503e-01  9.8614815449870358e-02
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  4.8527203285046401e+00  4.9710539161058183e+00 -1.1321659447268115e+00
+    7 -6.5856809087782398e-01 -7.0983267920957549e-01  1.1694708697603289e-01
+    8 -8.7798595289958783e+00 -8.7350810314923404e+00  2.8208076433208200e+00
+    9  2.5441791960303624e+00  2.5083240922953607e+00 -1.1841240316111015e+00
+   10  2.6343072137391670e+00  2.6060867085416022e+00 -7.2007956940881002e-01
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/improper-zero.yaml b/unittest/force-styles/tests/improper-zero.yaml
new file mode 100644
index 0000000000..9497e184e2
--- /dev/null
+++ b/unittest/force-styles/tests/improper-zero.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:37:56 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper zero
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: zero
+improper_coeff: ! |
+  1
+  2
+extract: ! ""
+natoms: 29
+init_energy: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/in.fourmol b/unittest/force-styles/tests/in.fourmol
index 37c1d92a0a..df936da78e 100644
--- a/unittest/force-styles/tests/in.fourmol
+++ b/unittest/force-styles/tests/in.fourmol
@@ -28,6 +28,3 @@ dihedral_style   ${dihedral_style}
 improper_style   ${improper_style}
 
 read_data        ${data_file}
-dihedral_coeff   *
-improper_coeff   *
-
diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
index 9a1f5fccec..26e60777d2 100644
--- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 24 Aug 2020
 date_generated: Tue Sep 15 09:44:20 202
-epsilon: 1e-13
+epsilon: 2.5e-13
 prerequisites: ! |
   atom full
   pair tip4p/long
diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt
index d5328b1cfe..d508602c93 100644
--- a/unittest/python/CMakeLists.txt
+++ b/unittest/python/CMakeLists.txt
@@ -79,6 +79,11 @@ if(Python_EXECUTABLE)
            COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
   set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
+  add_test(NAME PythonFormats
+           COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-formats.py -v
+           WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
+  set_tests_properties(PythonFormats PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
 else()
   message(STATUS "Skipping Tests for the LAMMPS Python Module: no suitable Python interpreter")
 endif()
diff --git a/unittest/python/python-formats.py b/unittest/python/python-formats.py
new file mode 100644
index 0000000000..ba68e50f4b
--- /dev/null
+++ b/unittest/python/python-formats.py
@@ -0,0 +1,93 @@
+import os
+import unittest
+from lammps.formats import LogFile, AvgChunkFile
+
+EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples'))
+
+DEFAULT_STYLE_EXAMPLE_LOG="melt/log.27Nov18.melt.g++.1"
+MULTI_STYLE_EXAMPLE_LOG="USER/fep/CC-CO/fep10/log.lammps"
+AVG_CHUNK_FILE="VISCOSITY/profile.13Oct16.nemd.2d.g++.1"
+
+class Logfiles(unittest.TestCase):
+    def testLogFileNotFound(self):
+        with self.assertRaises(FileNotFoundError):
+            LogFile('test.log')
+
+    def testDefaultLogFile(self):
+        log = LogFile(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG))
+        self.assertEqual(len(log.runs), 1)
+        run = log.runs[0]
+        self.assertEqual(len(run.keys()), 6)
+        self.assertIn("Step", run)
+        self.assertIn("Temp", run)
+        self.assertIn("E_pair", run)
+        self.assertIn("E_mol", run)
+        self.assertIn("TotEng", run)
+        self.assertIn("Press", run)
+        self.assertEqual(len(run["Step"]), 6)
+        self.assertEqual(len(run["Temp"]), 6)
+        self.assertEqual(len(run["E_pair"]), 6)
+        self.assertEqual(len(run["E_mol"]), 6)
+        self.assertEqual(len(run["TotEng"]), 6)
+        self.assertEqual(len(run["Press"]), 6)
+        self.assertEqual(log.runs[0]["Step"], [0, 50, 100, 150, 200, 250])
+
+    def testMultiLogFile(self):
+        log = LogFile(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG))
+        self.assertEqual(len(log.runs), 2)
+        run0 = log.runs[0]
+        run1 = log.runs[1]
+
+        self.assertEqual(len(run0.keys()), 15)
+        self.assertIn("Step", run0)
+        self.assertIn("CPU", run0)
+        self.assertIn("TotEng", run0)
+        self.assertIn("KinEng", run0)
+        self.assertIn("Temp", run0)
+        self.assertIn("PotEng", run0)
+        self.assertIn("E_bond", run0)
+        self.assertIn("E_angle", run0)
+        self.assertIn("E_dihed", run0)
+        self.assertIn("E_impro", run0)
+        self.assertIn("E_vdwl", run0)
+        self.assertIn("E_coul", run0)
+        self.assertIn("E_long", run0)
+        self.assertIn("Press", run0)
+        self.assertIn("Volume", run0)
+
+        for k in run0:
+            self.assertEqual(len(run0[k]), 51)
+
+        self.assertEqual(run0["Step"], list(range(0,255000, 5000)))
+
+
+class AvgChunkFiles(unittest.TestCase):
+    def testAvgChunkFileNotFound(self):
+        with self.assertRaises(FileNotFoundError):
+            AvgChunkFile('test.log')
+
+    def testRead(self):
+        cfile = AvgChunkFile(os.path.join(EXAMPLES_DIR, AVG_CHUNK_FILE))
+        self.assertEqual(cfile.fix_name, "4")
+        self.assertEqual(cfile.group_name, "all")
+        self.assertEqual(cfile.timesteps, list(range(10000, 110000, 5000)))
+
+        ntimesteps = len(cfile.timesteps)
+        ntotal_count = len(cfile.total_count)
+        nchunks = len(cfile.chunks)
+        self.assertEqual(ntimesteps, ntotal_count)
+        self.assertEqual(nchunks, 20)
+
+        for i in range(1, nchunks+1):
+            chunk  = cfile.chunks[i-1];
+            self.assertEqual(chunk['id'], i)
+            self.assertEqual(len(chunk['coord']), ntimesteps)
+            self.assertEqual(len(chunk['ncount']), ntimesteps)
+            self.assertIn("vx", chunk)
+            self.assertEqual(len(chunk['vx']), ntimesteps)
+
+        self.assertEqual(len(chunk['coord'][0]), 1)
+
+
+if __name__ == "__main__":
+    unittest.main()
diff --git a/unittest/python/python-open.py b/unittest/python/python-open.py
index 6153e032e3..5140ce9185 100644
--- a/unittest/python/python-open.py
+++ b/unittest/python/python-open.py
@@ -4,6 +4,7 @@ from lammps import lammps
 
 has_mpi=False
 has_mpi4py=False
+has_exceptions=False
 try:
     from mpi4py import __version__ as mpi4py_version
     # tested to work with mpi4py versions 2 and 3
@@ -36,7 +37,7 @@ class PythonOpen(unittest.TestCase):
         lmp=lammps(name=self.machine)
         self.assertIsNot(lmp.lmp,None)
         self.assertEqual(lmp.opened,1)
-        self.assertEqual(has_mpi4py,lmp.has_mpi4py)
+        self.assertEqual(has_mpi and has_mpi4py,lmp.has_mpi4py)
         self.assertEqual(has_mpi,lmp.has_mpi_support)
         lmp.close()
         self.assertIsNone(lmp.lmp,None)
diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp
index d8ab860c26..cba77ee2b0 100644
--- a/unittest/python/test_python_package.cpp
+++ b/unittest/python/test_python_package.cpp
@@ -67,6 +67,7 @@ protected:
     void TearDown() override
     {
         if (!verbose) ::testing::internal::CaptureStdout();
+        delete info;
         delete lmp;
         if (!verbose) ::testing::internal::GetCapturedStdout();
     }
diff --git a/unittest/utils/CMakeLists.txt b/unittest/utils/CMakeLists.txt
index 1a10613403..c1ce7c136f 100644
--- a/unittest/utils/CMakeLists.txt
+++ b/unittest/utils/CMakeLists.txt
@@ -6,6 +6,10 @@ add_executable(test_mempool test_mempool.cpp)
 target_link_libraries(test_mempool PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest)
 add_test(MemPool test_mempool)
 
+add_executable(test_argutils test_argutils.cpp)
+target_link_libraries(test_argutils PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest)
+add_test(ArgUtils test_argutils)
+
 add_executable(test_utils test_utils.cpp)
 target_link_libraries(test_utils PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest)
 add_test(Utils test_utils)
diff --git a/unittest/utils/test_argutils.cpp b/unittest/utils/test_argutils.cpp
new file mode 100644
index 0000000000..d836fc00c4
--- /dev/null
+++ b/unittest/utils/test_argutils.cpp
@@ -0,0 +1,204 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "arg_info.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+#include <string>
+
+using namespace LAMMPS_NS;
+using ::testing::StrEq;
+
+TEST(ArgInfo, plain)
+{
+    ArgInfo arg("text");
+    ASSERT_EQ(arg.get_dim(), 0);
+    ASSERT_EQ(arg.get_type(), ArgInfo::NONE);
+    ASSERT_EQ(arg.get_index1(), 0);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, copy_name)
+{
+    char *name = nullptr;
+    ArgInfo arg("text");
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+    name = arg.copy_name();
+    ASSERT_THAT(name, StrEq("text"));
+    delete[] name;
+}
+
+TEST(ArgInfo, compute0)
+{
+    ArgInfo arg("c_text");
+    ASSERT_EQ(arg.get_dim(), 0);
+    ASSERT_EQ(arg.get_type(), ArgInfo::COMPUTE);
+    ASSERT_EQ(arg.get_index1(), 0);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, compute1)
+{
+    ArgInfo arg("c_1[5]", ArgInfo::COMPUTE);
+    ASSERT_EQ(arg.get_dim(), 1);
+    ASSERT_EQ(arg.get_type(), ArgInfo::COMPUTE);
+    ASSERT_EQ(arg.get_index1(), 5);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("1"));
+}
+
+TEST(ArgInfo, compute2)
+{
+    ArgInfo arg("c_text[02][05]", ArgInfo::COMPUTE | ArgInfo::FIX);
+    ASSERT_EQ(arg.get_dim(), 2);
+    ASSERT_EQ(arg.get_type(), ArgInfo::COMPUTE);
+    ASSERT_EQ(arg.get_index1(), 2);
+    ASSERT_EQ(arg.get_index2(), 5);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, fix0)
+{
+    ArgInfo arg("f_2");
+    ASSERT_EQ(arg.get_dim(), 0);
+    ASSERT_EQ(arg.get_type(), ArgInfo::FIX);
+    ASSERT_EQ(arg.get_index1(), 0);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("2"));
+}
+
+TEST(ArgInfo, fix1)
+{
+    ArgInfo arg("f_text[5]", ArgInfo::FIX | ArgInfo::VARIABLE);
+    ASSERT_EQ(arg.get_dim(), 1);
+    ASSERT_EQ(arg.get_type(), ArgInfo::FIX);
+    ASSERT_EQ(arg.get_index1(), 5);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, fix2)
+{
+    ArgInfo arg("f_text[02][05]", ArgInfo::FIX);
+    ASSERT_EQ(arg.get_dim(), 2);
+    ASSERT_EQ(arg.get_type(), ArgInfo::FIX);
+    ASSERT_EQ(arg.get_index1(), 2);
+    ASSERT_EQ(arg.get_index2(), 5);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, variable0)
+{
+    ArgInfo arg("v_text");
+    ASSERT_EQ(arg.get_dim(), 0);
+    ASSERT_EQ(arg.get_type(), ArgInfo::VARIABLE);
+    ASSERT_EQ(arg.get_index1(), 0);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, variable1)
+{
+    ArgInfo arg("v_text_1[5]", ArgInfo::VARIABLE);
+    ASSERT_EQ(arg.get_dim(), 1);
+    ASSERT_EQ(arg.get_type(), ArgInfo::VARIABLE);
+    ASSERT_EQ(arg.get_index1(), 5);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("text_1"));
+}
+
+TEST(ArgInfo, variable2)
+{
+    ArgInfo arg("v_x[02][05]");
+    ASSERT_EQ(arg.get_dim(), 2);
+    ASSERT_EQ(arg.get_type(), ArgInfo::VARIABLE);
+    ASSERT_EQ(arg.get_index1(), 2);
+    ASSERT_EQ(arg.get_index2(), 5);
+    ASSERT_THAT(arg.get_name(), StrEq("x"));
+}
+
+TEST(ArgInfo, dname0)
+{
+    ArgInfo arg("d_text", ArgInfo::DNAME);
+    ASSERT_EQ(arg.get_dim(), 0);
+    ASSERT_EQ(arg.get_type(), ArgInfo::DNAME);
+    ASSERT_EQ(arg.get_index1(), 0);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, iname0)
+{
+    ArgInfo arg("i_text", ArgInfo::INAME);
+    ASSERT_EQ(arg.get_dim(), 0);
+    ASSERT_EQ(arg.get_type(), ArgInfo::INAME);
+    ASSERT_EQ(arg.get_index1(), 0);
+    ASSERT_EQ(arg.get_index2(), -1);
+    ASSERT_THAT(arg.get_name(), StrEq("text"));
+}
+
+TEST(ArgInfo, unsupported1)
+{
+    ArgInfo arg("v_text[02][05]", ArgInfo::COMPUTE | ArgInfo::FIX);
+    ASSERT_EQ(arg.get_type(), ArgInfo::NONE);
+}
+
+TEST(ArgInfo, unsupported2)
+{
+    ArgInfo arg("d_text");
+    ASSERT_EQ(arg.get_type(), ArgInfo::NONE);
+}
+
+TEST(ArgInfo, unsupported3)
+{
+    ArgInfo arg("i_text");
+    ASSERT_EQ(arg.get_type(), ArgInfo::NONE);
+}
+
+TEST(ArgInfo, no_bracket1)
+{
+    ArgInfo arg("v_text[2");
+    ASSERT_EQ(arg.get_type(), ArgInfo::UNKNOWN);
+}
+
+TEST(ArgInfo, no_bracket2)
+{
+    ArgInfo arg("v_text[2][1");
+    ASSERT_EQ(arg.get_type(), ArgInfo::UNKNOWN);
+}
+
+TEST(ArgInfo, no_bracket3)
+{
+    ArgInfo arg("v_text[2[1]");
+    ASSERT_EQ(arg.get_type(), ArgInfo::UNKNOWN);
+}
+
+TEST(ArgInfo, none)
+{
+    ArgInfo arg("x_text");
+    ASSERT_EQ(arg.get_type(), ArgInfo::NONE);
+}
+
+TEST(ArgInfo, bad_idx1)
+{
+    ArgInfo arg("c_1[a]");
+    ASSERT_EQ(arg.get_type(), ArgInfo::UNKNOWN);
+}
+
+TEST(ArgInfo, bad_idx2)
+{
+    ArgInfo arg("c_1[1][b]");
+    ASSERT_EQ(arg.get_type(), ArgInfo::UNKNOWN);
+}
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index 80042be9b0..a0e4022d2c 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -30,6 +30,21 @@ using ::testing::StrEq;
 #define FLERR __FILE__, __LINE__
 #endif
 
+TEST(Utils, strdup)
+{
+    std::string original("some_text");
+    const char *copy = utils::strdup(original);
+    ASSERT_THAT(original, StrEq(copy));
+    ASSERT_NE(copy, original.c_str());
+
+    const char *copy2 = utils::strdup(copy);
+    ASSERT_THAT(original, StrEq(copy2));
+    ASSERT_NE(copy, copy2);
+
+    delete[] copy;
+    delete[] copy2;
+}
+
 TEST(Utils, trim)
 {
     auto trimmed = utils::trim("\t some text");
@@ -57,7 +72,7 @@ TEST(Utils, trim_comment)
 TEST(Utils, has_utf8)
 {
     const char ascii_string[] = " -2";
-    const char utf8_string[] = " −2";
+    const char utf8_string[]  = " −2";
     ASSERT_FALSE(utils::has_utf8(ascii_string));
     ASSERT_TRUE(utils::has_utf8(utf8_string));
 }
@@ -65,9 +80,9 @@ TEST(Utils, has_utf8)
 TEST(Utils, utf8_subst)
 {
     const char ascii_string[] = " -2";
-    const char utf8_string[] = " −2";
-    auto ascii = utils::utf8_subst(ascii_string);
-    auto utf8  = utils::utf8_subst(utf8_string);
+    const char utf8_string[]  = " −2";
+    auto ascii                = utils::utf8_subst(ascii_string);
+    auto utf8                 = utils::utf8_subst(utf8_string);
     ASSERT_TRUE(ascii == utf8);
 }
 
@@ -384,6 +399,91 @@ TEST(Utils, strmatch_whitespace_nonwhitespace)
     ASSERT_TRUE(utils::strmatch(" 5.0  angles\n", "^\\s*\\S+\\s+\\S+\\s"));
 }
 
+TEST(Utils, strfind_beg)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "^rigid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_mid1)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", ".small."), StrEq("/small/"));
+}
+
+TEST(Utils, strfind_mid2)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/ompXXX", "omp"), StrEq("omp"));
+}
+
+TEST(Utils, strfind_end)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "/omp$"), StrEq("/omp"));
+}
+
+TEST(Utils, no_strfind_beg)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "^small"), StrEq(""));
+}
+
+TEST(Utils, no_strfind_mid)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "none"), StrEq(""));
+}
+
+TEST(Utils, no_strfind_end)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "/opt$"), StrEq(""));
+}
+
+TEST(Utils, strfind_whole_line)
+{
+    ASSERT_THAT(utils::strfind("ITEM: UNITS\n", "^\\s*ITEM: UNITS\\s*$"), StrEq("ITEM: UNITS\n"));
+}
+
+TEST(Utils, no_strfind_whole_line)
+{
+    ASSERT_THAT(utils::strfind("ITEM: UNITS\n", "^\\s*ITEM: UNIT\\s*$"), StrEq(""));
+}
+
+TEST(Utils, strfind_char_range)
+{
+    ASSERT_THAT(utils::strfind("rigidXXX", "^[ip-s]+gid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_notchar_range)
+{
+    ASSERT_THAT(utils::strfind("rigidYYY", "^[^a-g]+gid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_backslash)
+{
+    ASSERT_THAT(utils::strfind("\\rigidZZZ", "^\\W\\w+gid"), StrEq("\\rigid"));
+}
+
+TEST(Utils, strfind_opt_range)
+{
+    ASSERT_THAT(utils::strfind("rigidAAA", "^[0-9]*[\\Wp-s]igid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_opt_char)
+{
+    ASSERT_THAT(utils::strfind("rigid111", "^r?igid"), StrEq("rigid"));
+    ASSERT_THAT(utils::strfind("igid222", "^r?igid"), StrEq("igid"));
+}
+
+TEST(Utils, strfind_dot)
+{
+    ASSERT_THAT(utils::strfind("AAArigidBBB", ".igid"), StrEq("rigid"));
+    ASSERT_THAT(utils::strfind("000Rigid111", ".igid"), StrEq("Rigid"));
+}
+
+TEST(Utils, strfind_kim)
+{
+    ASSERT_THAT(utils::strfind("n3409jfse MO_004835508849_000 aslfjiaf",
+                               "[MS][MO]_\\d\\d\\d+_\\d\\d\\d"), StrEq("MO_004835508849_000"));
+    ASSERT_THAT(utils::strfind("VanDuinChakraborty_2003_CHNO__SM_107643900657_000",
+                               "[MS][MO]_\\d\\d\\d+_\\d\\d\\d"), StrEq("SM_107643900657_000"));
+}
+
 TEST(Utils, bounds_case1)
 {
     int nlo, nhi;